<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278603</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.13938"
                        y3="2.5418"
                        z3="1.18873"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.33076"
                        y3="1.43007"
                        z3="-0.07792"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.86435"
                        y3="-1.17475"
                        z3="-2.2286"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.68953"
                        y3="3.77882"
                        z3="0.69353"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.70467"
                        y3="1.92738"
                        z3="2.36589"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.8006"
                        y3="-3.41027"
                        z3="-1.85428"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.11877"
                        y3="-2.25244"
                        z3="-1.07858"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.63845"
                        y3="-0.25488"
                        z3="-0.40771"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.32991"
                        y3="-1.35238"
                        z3="-0.85114"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.18035"
                        y3="-0.1239"
                        z3="-0.0219"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.02264"
                        y3="-0.93814"
                        z3="-1.03611"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.01265"
                        y3="0.15063"
                        z3="1.24614"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.42615"
                        y3="-2.29037"
                        z3="-0.40797"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.64514"
                        y3="1.19159"
                        z3="-0.6169"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.31729"
                        y3="-1.17853"
                        z3="-2.38162"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.73557"
                        y3="-1.06279"
                        z3="1.74089"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.93129"
                        y3="-2.15418"
                        z3="0.99519"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.23116"
                        y3="-2.34514"
                        z3="-1.89812"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.56754"
                        y3="2.54209"
                        z3="1.22984"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.21303"
                        y3="-2.06359"
                        z3="-1.64034"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.24691"
                        y3="1.68293"
                        z3="2.10605"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.29484"
                        y3="3.38246"
                        z3="0.37618"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.63812"
                        y3="1.64945"
                        z3="2.11559"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.68754"
                        y3="3.35257"
                        z3="0.38224"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.37428"
                        y3="2.48361"
                        z3="1.25092"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.14826"
                        y3="-3.08288"
                        z3="-1.87899"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.61446"
                        y3="-0.81635"
                        z3="-1.14509"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.49997"
                        y3="-2.85151"
                        z3="-1.62449"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.96537"
                        y3="-0.57841"
                        z3="-0.88237"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.86012"
                        y3="2.42598"
                        z3="1.24672"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.89386"
                        y3="-1.59918"
                        z3="-1.12731"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.2926"
                        y3="-0.74403"
                        z3="0.26754"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.95945"
                        y3="-0.36293"
                        z3="-1.25029"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.33905"
                        y3="0.54258"
                        z3="2.04818"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.7514"
                        y3="0.95873"
                        z3="1.06568"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.55572"
                        y3="-2.98752"
                        z3="-0.41128"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.19517"
                        y3="-2.7789"
                        z3="-1.03941"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.30252"
                        y3="2.05993"
                        z3="-0.44022"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.44354"
                        y3="1.11199"
                        z3="-1.70462"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.45082"
                        y3="-0.3391"
                        z3="-3.0888"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.62612"
                        y3="-2.12531"
                        z3="-2.86084"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.10539"
                        y3="-0.99072"
                        z3="2.76315"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.46093"
                        y3="-3.02491"
                        z3="1.37802"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.68071"
                        y3="1.03706"
                        z3="2.78835"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.76867"
                        y3="4.06881"
                        z3="-0.29753"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.16279"
                        y3="0.97731"
                        z3="2.79392"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.24741"
                        y3="4.00525"
                        z3="-0.28644"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.81277"
                        y3="-4.05449"
                        z3="-2.25497"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.13566"
                        y3="-0.02621"
                        z3="-0.96253"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.24882"
                        y3="-3.63086"
                        z3="-1.80407"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.29725"
                        y3="0.39039"
                        z3="-0.4881"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.20989"
                        y3="1.53907"
                        z3="0.67956"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.32894"
                        y3="3.30124"
                        z3="0.77814"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.28254"
                        y3="2.33285"
                        z3="2.25719"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <formula concise="C22H23NO7S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.3028999999997</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/C22H23NO7S/c1-16-6-12-21(13-7-16)31(27,28)30-15-19-5-3-2-4-18(19)14-29-22(24)17-8-10-20(11-9-17)23(25)26/h2-3,6-13,18-19H,4-5,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,16,13,12,23,24,26,27,28,29,21,22,15,14,25,20,11,10,31,19,18,9,6,7,8,4,5,3,2,1/E:(6,7)(8,9)(10,11)(12,13)(25,26)(27,28)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1,28.1/rA:54SOOO1O1O1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s7s8;;s10;s10;s11;s2s10;s3s11;s12;s13s16;s3s6;s1;s18;s19;s19;s21;s22;s23s24;s20;s20;s26;s27;s25;s9s28s29;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s21;s22;s23;s24;s26;s27;s28;s29;s30;s30;s30;/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-30668.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=000278603.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278603</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 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="54">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 1 2 3 3 6 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 4 5 19 14 15 18 18 9 9 31 11 12 14 32 13 15 33 16 34 35 17 36 37 38 39 40 41 17 42 43 20 21 22 26 27 23 44 24 45 25 46 25 47 30 28 48 29 49 31 50 31 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.6962 1.4416 1.4432 1.7074 1.4405 1.461 1.3711 1.2086 1.2183 1.2232 1.483 1.5495 1.5414 1.5398 1.1209 1.5446 1.5381 1.12 1.4966 1.1183 1.1097 1.4975 1.1152 1.1085 1.1033 1.1091 1.1057 1.1052 1.3362 1.0895 1.0887 1.4938 1.4027 1.4014 1.4038 1.4007 1.3917 1.0969 1.393 1.0963 1.409 1.0896 1.4076 1.0893 1.487 1.3948 1.0945 1.3966 1.1047 1.4038 1.0956 1.4014 1.0973 1.1093 1.0979 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="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">2 2 2 4 4 5 1 15 7 7 8 11 11 11 12 12 14 10 10 10 13 13 15 10 10 10 16 16 34 11 11 11 17 17 36 2 2 2 10 10 38 3 3 3 11 11 40 12 12 17 13 13 16 3 3 6 1 1 21 18 18 26 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 20 20 28 20 20 29 26 26 31 27 27 31 25 25 25 52 52 53 9 9 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 1 2 3 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">4 5 19 5 19 19 14 18 8 31 31 12 14 32 14 32 32 13 15 33 15 33 33 16 34 35 34 35 35 17 36 37 36 37 37 10 38 39 38 39 39 11 40 41 40 41 41 17 42 42 16 43 43 6 20 20 21 22 22 26 27 27 23 44 44 24 45 45 25 46 46 25 47 47 24 30 30 28 48 48 29 49 49 31 50 50 31 51 51 52 53 54 53 54 54 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">105.239 106.611 97.5207 119.739 112.9327 111.8402 119.399 118.8351 124.556 117.9893 117.4546 109.7865 112.6402 107.9874 110.6954 108.2856 107.286 109.6238 113.9175 108.0571 109.799 107.9916 107.2518 112.8529 109.0971 110.8175 109.7568 108.8225 105.2122 112.9261 110.0086 109.5966 108.8389 109.8655 105.3241 108.3014 110.6974 102.2972 113.7903 112.3851 108.7731 111.3483 100.6684 108.9987 112.6719 112.6474 109.8346 123.2639 114.8671 121.8665 123.214 114.8882 121.8887 122.9184 109.097 127.9788 119.9434 120.2828 119.7661 118.549 120.3923 121.0456 120.213 119.9474 119.8393 120.2215 120.0456 119.7326 120.2541 120.0326 119.7132 120.2449 119.8894 119.8656 119.2935 120.0562 120.6435 119.6161 119.9186 120.4635 119.6971 120.047 120.2559 118.9813 120.9626 120.0558 118.9381 120.6995 120.3622 110.3341 113.391 112.6256 106.5302 106.3249 107.2046 119.0846 119.1944 121.7208</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="140">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">4 5 19 2 2 4 4 5 5 1 1 1 18 18 18 15 15 7 7 8 8 12 12 12 14 14 14 32 32 32 11 11 11 14 14 14 32 32 32 11 11 11 12 12 12 32 32 32 10 10 10 15 15 15 33 33 33 10 10 10 13 13 13 33 33 33 10 10 34 34 35 35 11 11 36 36 37 37 12 12 42 42 3 3 6 6 1 1 22 22 1 1 21 21 18 18 27 27 18 18 26 26 19 19 44 44 19 19 45 45 21 21 46 46 22 22 47 47 23 23 23 24 24 24 20 20 48 48 20 20 49 49 26 26 50 50 27 27 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">2 2 2 19 19 19 19 19 19 14 14 14 15 15 15 18 18 31 31 31 31 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 30 30 30 30 30 30 28 28 28 28 29 29 29 29 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">14 14 14 21 22 21 22 21 22 10 38 39 11 40 41 6 20 28 29 28 29 13 15 33 13 15 33 13 15 33 16 34 35 16 34 35 16 34 35 2 38 39 2 38 39 2 38 39 17 36 37 17 36 37 17 36 37 3 40 41 3 40 41 3 40 41 17 42 17 42 17 42 16 43 16 43 16 43 13 43 13 43 26 27 26 27 23 44 23 44 24 45 24 45 28 48 28 48 29 49 29 49 25 46 25 46 25 47 25 47 24 30 24 30 23 30 23 30 52 53 54 52 53 54 31 50 31 50 31 51 31 51 9 29 9 29 9 28 9 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">56.5191 -71.6357 172.835 93.627 -85.3578 -156.2684 24.7468 -17.692 163.3232 100.9038 -24.4874 -140.2384 -87.1034 153.2428 37.7736 -7.4513 173.3601 -0.5341 179.6232 179.3818 -0.4609 60.7285 -175.8001 -56.7333 -175.4244 -51.9529 67.1139 -57.1358 66.3356 -174.5975 -45.874 -168.157 76.4573 -170.8493 66.8677 -48.518 71.8047 -50.4782 -165.8639 143.7903 -92.6613 31.5288 -92.8671 30.6813 154.8714 25.0909 148.6393 -87.1706 -45.4544 76.358 -168.2894 -171.3155 -49.5032 65.8495 72.0483 -166.1394 -50.7867 -27.0763 85.1756 -149.8832 96.3 -151.4481 -26.5069 -146.6 -34.348 90.5931 16.581 -163.9872 138.4931 -42.0751 -106.8624 72.5694 16.2584 -164.8175 -106.2105 72.7137 138.9435 -42.1323 -1.165 179.9844 179.442 0.5914 151.5968 -29.7008 -27.5391 151.1633 -178.0569 2.1191 0.9332 -178.8909 178.0596 -2.123 -0.927 178.8904 178.9279 -0.5823 0.2343 -179.2759 -178.6393 1.282 0.0303 179.9516 -0.3672 179.6929 179.457 -0.4829 0.3551 -179.7528 -179.4628 0.4293 -0.2056 178.8562 179.7344 -1.2037 0.2119 -178.8443 -179.6802 1.2635 -77.9895 162.6109 40.6445 101.0595 -18.3401 -140.3065 -0.2771 179.918 179.2304 -0.5745 -0.2427 179.6062 179.8362 -0.3149 -179.7752 0.0633 0.0315 179.87 -179.963 0.1986 0.1875 -179.6508</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">304</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 27966 NPrTT= 142497 LenC2= 23215 LenP2D= 69555.</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= 364 RedAO= T EigKep= 5.04D-04 NBF= 364</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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 28 out of a maximum of 304</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="156">0.00037 0.00157 0.00334 0.00502 0.00523 0.00572 0.00721 0.00752 0.01135 0.01259 0.01291 0.01407 0.01524 0.01588 0.01640 0.01750 0.01842 0.01930 0.02059 0.02062 0.02067 0.02077 0.02101 0.02106 0.02110 0.02115 0.02118 0.02133 0.02136 0.02170 0.02335 0.02818 0.03157 0.03408 0.03522 0.04122 0.04510 0.04616 0.04706 0.04939 0.05288 0.05357 0.05441 0.05716 0.05760 0.06007 0.06696 0.07191 0.07393 0.08573 0.09262 0.09458 0.09511 0.10137 0.10332 0.10993 0.11578 0.11959 0.13301 0.13896 0.14080 0.15095 0.15430 0.15818 0.15972 0.15984 0.15992 0.15998 0.15999 0.16000 0.16002 0.16008 0.16017 0.16053 0.16083 0.16134 0.16516 0.17439 0.18940 0.20704 0.21309 0.21924 0.22000 0.22052 0.22935 0.23015 0.23663 0.24086 0.24318 0.24667 0.24866 0.24963 0.25012 0.25094 0.25326 0.25678 0.26433 0.26639 0.27454 0.27680 0.28339 0.28550 0.29326 0.31467 0.31563 0.31685 0.31786 0.32081 0.32161 0.32489 0.32617 0.32668 0.32676 0.32767 0.33020 0.33155 0.33218 0.33304 0.33488 0.33748 0.33864 0.33879 0.33963 0.34022 0.34096 0.34156 0.34294 0.34524 0.34861 0.34893 0.34913 0.35016 0.35617 0.37889 0.38659 0.41042 0.41232 0.41725 0.41867 0.43567 0.44719 0.44866 0.45202 0.45441 0.45774 0.45924 0.46711 0.48285 0.52076 0.55255 0.60982 0.90540 0.95090 0.98883 1.00263 4.66733</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.03708484D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00187334 0.00000188 0.00000000</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000150 0.000018 0.008047 0.001873</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.881233e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 1 2 3 3 6 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 4 5 19 14 15 18 18 9 9 31 11 12 14 32 13 15 33 16 34 35 17 36 37 38 39 40 41 17 42 43 20 21 22 26 27 23 44 24 45 25 46 25 47 30 28 48 29 49 31 50 31 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.8772 1.621 1.6221 1.8689 1.4906 1.4914 1.39 1.2543 1.2894 1.2938 1.4857 1.5643 1.5503 1.5468 1.1071 1.5527 1.5442 1.1115 1.5157 1.1085 1.1124 1.5172 1.1118 1.109 1.1092 1.1028 1.1043 1.1051 1.3585 1.0985 1.0985 1.5 1.4052 1.403 1.4194 1.4205 1.4107 1.0946 1.4133 1.0944 1.4227 1.0955 1.4207 1.0954 1.5151 1.4068 1.0944 1.4073 1.0946 1.4137 1.0928 1.412 1.0925 1.1059 1.1028 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">2 2 2 4 4 5 1 15 7 7 8 11 11 11 12 12 14 10 10 10 13 13 15 10 10 10 16 16 34 11 11 11 17 17 36 2 2 2 10 10 38 3 3 3 11 11 40 12 12 17 13 13 16 3 3 6 1 1 21 18 18 26 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 20 20 28 20 20 29 26 26 31 27 27 31 25 25 25 52 52 53 9 9 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 1 2 3 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">4 5 19 5 19 19 14 18 8 31 31 12 14 32 14 32 32 13 15 33 15 33 33 16 34 35 34 35 35 17 36 37 36 37 37 10 38 39 38 39 39 11 40 41 40 41 41 17 42 42 16 43 43 6 20 20 21 22 22 26 27 27 23 44 44 24 45 45 25 46 46 25 47 47 24 30 30 28 48 48 29 49 49 31 50 50 31 51 51 52 53 54 53 54 54 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">107.1853 110.1706 94.6909 119.654 112.1814 110.0245 115.0749 120.0907 123.7846 118.1962 118.0192 109.9792 115.0062 106.033 111.7529 107.9565 105.63 109.001 114.0341 108.4654 110.5872 107.9624 106.5825 112.4162 109.0351 109.9733 109.6706 109.6708 105.8615 112.7756 109.3438 109.309 109.9355 109.5469 105.6826 111.125 109.1752 102.2888 112.8054 113.0891 107.7768 109.0442 105.2878 108.8321 112.3424 112.0318 109.0338 123.0711 117.161 119.7608 123.017 117.0808 119.9006 124.3983 110.391 125.2105 117.7878 118.4062 123.7985 118.173 121.392 120.4351 117.5012 120.6551 121.8422 117.414 120.9168 121.6673 121.2839 119.3384 119.3751 121.342 119.1701 119.4853 118.6471 120.203 121.1441 120.2419 118.7164 121.0417 119.7818 120.0668 120.1514 118.3535 121.9634 119.6831 118.7996 121.3786 119.8217 110.3053 111.7803 111.3019 108.1419 107.1252 108.0101 118.8631 118.7489 122.388</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="139">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">4 5 19 2 2 4 4 5 5 1 1 1 18 18 18 15 15 7 7 8 8 12 12 12 14 14 14 32 32 32 11 11 11 14 14 14 32 32 32 11 11 11 12 12 12 32 32 32 10 10 10 15 15 15 33 33 33 10 10 10 13 13 13 33 33 33 10 10 34 34 35 35 11 11 36 36 37 37 12 12 42 42 3 3 6 6 1 1 22 22 1 1 21 21 18 18 27 27 18 18 26 26 19 19 44 44 19 19 45 45 21 21 46 46 22 22 47 47 23 23 23 24 24 24 20 20 48 48 20 20 49 49 26 26 50 50 27 27 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">2 2 2 19 19 19 19 19 19 14 14 14 15 15 15 18 18 31 31 31 31 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 30 30 30 30 30 30 28 28 28 28 29 29 29 29 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">14 14 14 21 22 21 22 21 22 10 38 39 11 40 41 6 20 28 29 28 29 13 15 33 13 15 33 13 15 33 16 34 35 16 34 35 16 34 35 2 38 39 2 38 39 2 38 39 17 36 37 17 36 37 17 36 37 3 40 41 3 40 41 3 40 41 17 42 17 42 17 42 16 43 16 43 16 43 13 43 13 43 26 27 26 27 23 44 23 44 24 45 24 45 28 48 28 48 29 49 29 49 25 46 25 46 25 47 25 47 24 30 24 30 23 30 23 30 52 53 54 52 53 54 31 50 31 50 31 51 31 51 9 29 9 29 9 28 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">56.1163 -75.5912 171.0702 94.9799 -84.0577 -154.3122 26.6503 -18.4822 162.4803 97.0535 -27.9968 -141.9866 -128.8292 110.4231 -6.3485 0.8143 -179.0322 -0.9876 179.0306 178.9492 -1.0326 62.7536 -173.1381 -54.5597 -170.0389 -45.9306 72.6478 -53.7203 70.388 -171.0336 -46.1417 -167.9789 76.3619 -175.1429 63.0199 -52.6393 69.1196 -52.7176 -168.3768 132.3501 -104.6636 17.9719 -101.3478 21.6385 144.2741 15.8015 138.7878 -98.5766 -46.1261 76.5107 -168.2402 -172.2463 -49.6094 65.6396 71.5055 -165.8577 -50.6086 -34.7945 81.5294 -155.3304 88.4571 -155.219 -32.0788 -154.4406 -38.1167 85.0235 13.9636 -165.067 135.4387 -43.5919 -108.7106 72.2588 14.4911 -165.0522 -107.814 72.6428 136.4711 -43.0721 2.5369 -177.9322 -178.4566 1.0742 178.7599 -1.2433 -1.085 178.9117 -178.2512 2.1817 0.7301 -178.8371 178.4247 -2.0695 -0.5507 178.9552 -179.8735 0.0901 0.1297 -179.9068 179.9104 -0.0254 -0.0929 179.9713 0.0998 179.5151 179.6615 -0.9232 -0.4643 -179.8664 -179.9662 0.6318 -1.0496 178.0863 179.5353 -1.3289 1.2385 -177.8889 -179.3613 1.5113 -64.7454 174.8984 54.0232 114.3685 -5.9876 -126.8629 -0.0982 179.9175 179.9391 -0.0452 0.0271 179.8823 179.9628 -0.182 -179.9482 0.033 0.0365 -179.9824 179.9837 0.0026 0.1261</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.139382"
                                 y3="2.541804"
                                 z3="1.188732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.330763"
                                 y3="1.430072"
                                 z3="-0.077919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.864345"
                                 y3="-1.174745"
                                 z3="-2.228596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.689528"
                                 y3="3.77882"
                                 z3="0.693527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.704672"
                                 y3="1.927376"
                                 z3="2.365885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.8006"
                                 y3="-3.410265"
                                 z3="-1.854278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.11877"
                                 y3="-2.252437"
                                 z3="-1.078582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.638448"
                                 y3="-0.254883"
                                 z3="-0.40771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.329908"
                                 y3="-1.352381"
                                 z3="-0.851141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.18035"
                                 y3="-0.123903"
                                 z3="-0.021899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.022645"
                                 y3="-0.938141"
                                 z3="-1.036113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.012655"
                                 y3="0.150631"
                                 z3="1.246136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.426154"
                                 y3="-2.290367"
                                 z3="-0.407966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.645139"
                                 y3="1.191586"
                                 z3="-0.616899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.317287"
                                 y3="-1.178534"
                                 z3="-2.381623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.735566"
                                 y3="-1.062794"
                                 z3="1.740888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.931285"
                                 y3="-2.154182"
                                 z3="0.995194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.231162"
                                 y3="-2.345141"
                                 z3="-1.898117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.567537"
                                 y3="2.542085"
                                 z3="1.229835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.213025"
                                 y3="-2.063586"
                                 z3="-1.640341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.246908"
                                 y3="1.68293"
                                 z3="2.106046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.294841"
                                 y3="3.38246"
                                 z3="0.376184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.638123"
                                 y3="1.649446"
                                 z3="2.115588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.687537"
                                 y3="3.352565"
                                 z3="0.382236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.374279"
                                 y3="2.483609"
                                 z3="1.250922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.148259"
                                 y3="-3.082879"
                                 z3="-1.878991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.614457"
                                 y3="-0.816351"
                                 z3="-1.145085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.499969"
                                 y3="-2.85151"
                                 z3="-1.624493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.965369"
                                 y3="-0.578409"
                                 z3="-0.882372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.860116"
                                 y3="2.425983"
                                 z3="1.246718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.893856"
                                 y3="-1.599175"
                                 z3="-1.127309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.292604"
                                 y3="-0.744032"
                                 z3="0.26754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.959445"
                                 y3="-0.36293"
                                 z3="-1.25029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.339054"
                                 y3="0.542583"
                                 z3="2.048179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.751397"
                                 y3="0.958728"
                                 z3="1.065679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.555723"
                                 y3="-2.987522"
                                 z3="-0.411277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.195171"
                                 y3="-2.778899"
                                 z3="-1.039407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.302516"
                                 y3="2.059928"
                                 z3="-0.440218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.443543"
                                 y3="1.11199"
                                 z3="-1.704615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.45082"
                                 y3="-0.339099"
                                 z3="-3.088798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.626122"
                                 y3="-2.125309"
                                 z3="-2.860835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.105386"
                                 y3="-0.990718"
                                 z3="2.763147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.460933"
                                 y3="-3.024909"
                                 z3="1.378018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.680711"
                                 y3="1.037062"
                                 z3="2.788353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.768667"
                                 y3="4.068813"
                                 z3="-0.297531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
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                                 y3="0.977308"
                                 z3="2.793919">
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                                 id="a47"
                                 x3="-3.247411"
                                 y3="4.005246"
                                 z3="-0.286436">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 x3="-3.248822"
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                                 z3="-1.804074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-2.297253"
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                              <property dictRef="g:atomicType">
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                                 id="a52"
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                              <property dictRef="g:atomicType">
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                              </property>
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                              <property dictRef="g:atomicType">
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                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
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                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
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                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
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                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
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                           <bond atomRefs2="a12 a16" order="S"/>
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                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
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                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                        </bondArray>
                        <formula concise="C22H23NO7S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.3028999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23NO7S/c1-16-6-12-21(13-7-16)31(27,28)30-15-19-5-3-2-4-18(19)14-29-22(24)17-8-10-20(11-9-17)23(25)26/h2-3,6-13,18-19H,4-5,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,16,13,12,23,24,26,27,28,29,21,22,15,14,25,20,11,10,31,19,18,9,6,7,8,4,5,3,2,1/E:(6,7)(8,9)(10,11)(12,13)(25,26)(27,28)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1,28.1/rA:54SOOO1O1O1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s7s8;;s10;s10;s11;s2s10;s3s11;s12;s13s16;s3s6;s1;s18;s19;s19;s21;s22;s23s24;s20;s20;s26;s27;s25;s9s28s29;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s21;s22;s23;s24;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 z3="-0.735643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.958474"
                                 y3="2.633598"
                                 z3="1.121123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.034979"
                                 y3="-1.867226"
                                 z3="-1.117918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.548786"
                                 y3="-0.640755"
                                 z3="0.459291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.0563"
                                 y3="-0.513174"
                                 z3="-1.299588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.790991"
                                 y3="0.734984"
                                 z3="2.043946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.114314"
                                 y3="1.015772"
                                 z3="0.899291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.530496"
                                 y3="-2.954795"
                                 z3="-0.202146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.134477"
                                 y3="-2.920969"
                                 z3="-0.94953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.372598"
                                 y3="2.13437"
                                 z3="-0.327194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.630499"
                                 y3="1.170056"
                                 z3="-1.636005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.389753"
                                 y3="-0.410178"
                                 z3="-2.99715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.563368"
                                 y3="-2.185785"
                                 z3="-2.765343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.574246"
                                 y3="-0.893486"
                                 z3="2.713502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.59266"
                                 y3="-3.027763"
                                 z3="1.507697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.825108"
                                 y3="1.107851"
                                 z3="2.870752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.669703"
                                 y3="4.225988"
                                 z3="-0.159937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.346849"
                                 y3="1.111367"
                                 z3="2.74065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.188941"
                                 y3="4.233285"
                                 z3="-0.277119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.996305"
                                 y3="-3.98988"
                                 z3="-2.8733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.017057"
                                 y3="-0.271758"
                                 z3="-0.850582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.4301"
                                 y3="-3.734189"
                                 z3="-2.157714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.42817"
                                 y3="-0.024446"
                                 z3="-0.139241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.298331"
                                 y3="1.658018"
                                 z3="0.726335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.34409"
                                 y3="3.425665"
                                 z3="0.457709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.424964"
                                 y3="2.762959"
                                 z3="2.114836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                        </bondArray>
                        <formula concise="C22H23NO7S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.3028999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23NO7S/c1-16-6-12-21(13-7-16)31(27,28)30-15-19-5-3-2-4-18(19)14-29-22(24)17-8-10-20(11-9-17)23(25)26/h2-3,6-13,18-19H,4-5,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,16,13,12,23,24,26,27,28,29,21,22,15,14,25,20,11,10,31,19,18,9,6,7,8,4,5,3,2,1/E:(6,7)(8,9)(10,11)(12,13)(25,26)(27,28)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1,28.1/rA:54SOOO1O1O1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s7s8;;s10;s10;s11;s2s10;s3s11;s12;s13s16;s3s6;s1;s18;s19;s19;s21;s22;s23s24;s20;s20;s26;s27;s25;s9s28s29;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s21;s22;s23;s24;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1520646 0.1072537 0.0696082</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= 353 353 353 353 353 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 27966 NPrTT= 142497 LenC2= 22744 LenP2D= 67370.</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= 364 RedAO= T EigKep= 5.68D-04 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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= 352 352 352 352 352 MxSgAt= 54 MxSgA2= 54.</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">-1828.35681377930</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.58934731853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.232533539234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1826.04406016280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.545287155730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.07809882882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.034038666017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.08475689676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006658067934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.95128454826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.133472348496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.28924213601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.337957587749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.29664504301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007402907006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.29787234823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001227305212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.29802656332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154215091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.29804925667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022693348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.29806630687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017050200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.29806789086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001583999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.29792978986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000138101008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.29794554785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015757998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.29793994901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005598846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.29794627264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006323631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.29794649351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.29794650564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.29794650707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.29794650729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.29794650728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1829.29794651</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.824408799623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.114195672983e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.061312710579e+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=      420514 IEndB=      420514 NGot=   402653184 MDV=   402382171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402382171 LenY=   402249234</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">-2.19574059e-01 4.25811537e-02 -6.90377734e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">16 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 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">-0.075803707 -0.049071879 -0.053112087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024956282 -0.029978644 -0.033706715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008672345 0.014554379 -0.001451317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.069870926 0.168475679 -0.060495031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068513217 -0.074390207 0.158762241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023414351 -0.065907125 0.002343461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060544145 -0.072668266 -0.018774185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021217112 0.083112749 0.032893608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068664622 -0.010496289 -0.012733669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003219291 0.001114671 -0.001643392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009154437 -0.002754799 -0.001663536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008738829 0.005594838 0.007834102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003151025 -0.005756138 -0.003608625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008585194 -0.009652248 -0.015477148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006345316 0.009709759 -0.011809343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000936845 0.013465805 0.012863371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004728769 -0.016679886 -0.006901880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030559341 0.047625316 -0.002564171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065077770 0.000356593 0.003215445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009178400 -0.008340549 -0.003312423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013178680 -0.011251411 0.009783962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013066222 0.009620959 -0.011893609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003152173 0.001017380 0.001412566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002705032 0.001189001 0.000577017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006243758 0.000585204 0.000342106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001244764 -0.009428183 -0.001150275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008949691 0.014621299 0.001862690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011575048 -0.009029023 -0.001992414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005342594 0.011855115 0.004972284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017582058 -0.004812018 -0.002992432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006522349 -0.001604052 -0.001579154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006545462 0.005351258 -0.002581453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004172397 -0.002653368 0.000926980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004582423 -0.001869549 -0.005563666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000058347 0.002013422 -0.001814072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004013072 0.002576925 -0.001743829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000059362 0.000100700 -0.000679407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003225400 0.001451090 0.001017665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004975299 0.000897212 0.004010494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005813070 -0.002528226 0.000562719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002272856 0.000360343 0.001319237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004117474 -0.003178426 0.005351402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003262261 -0.003841054 0.006214255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001033151 0.000846235 -0.000943860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001274007 -0.000444005 0.000567251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001581410 -0.001988339 0.002239984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001905588 0.002211935 -0.002002621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000747211 0.000291149 0.000283051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006460781 -0.004787869 -0.000104852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038908 0.001989529 0.000490499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026295 -0.003328627 -0.001589689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001343570 0.001805473 0.001633192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000594672 0.004096985 -0.001738668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004203 -0.000450825 0.004143943</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.168475679</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.027873043</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">-1829.39908858368</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39911167369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023090011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39910594405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005729640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39911191292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005968870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39911204739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39911209872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39911210913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39911210988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39911211008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39911211012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-1829.39911211</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.821556389142e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.086764516195e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.926382853214e+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=      420514 IEndB=      420514 NGot=   402653184 MDV=   402382171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402382171 LenY=   402249234</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="364">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="364">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="364">-88.317962 -18.821954 -18.814676 -18.813849 -18.807457 -18.788982 -18.788032 -18.778067 -14.224627 -10.049368 -9.990646 -9.976256 -9.968993 -9.958810 -9.958226 -9.950736 -9.949992 -9.949453 -9.948459 -9.946904 -9.945596 -9.940197 -9.938491 -9.937175 -9.924102 -9.912298 -9.906261 -9.905773 -9.899380 -9.898566 -9.896484 -7.908762 -5.928510 -5.927225 -5.925872 -1.123029 -1.024138 -1.002317 -0.967414 -0.949049 -0.920723 -0.901857 -0.830088 -0.821564 -0.775970 -0.760560 -0.746273 -0.718310 -0.714053 -0.710742 -0.698227 -0.675259 -0.673492 -0.640932 -0.626093 -0.599965 -0.587647 -0.586779 -0.574466 -0.555605 -0.550092 -0.541370 -0.519448 -0.508536 -0.501164 -0.488460 -0.481567 -0.479516 -0.466513 -0.464156 -0.454214 -0.444839 -0.442185 -0.439377 -0.433721 -0.426137 -0.422261 -0.415639 -0.414040 -0.413827 -0.412067 -0.406982 -0.397544 -0.395766 -0.391267 -0.381093 -0.374557 -0.367054 -0.360447 -0.358382 -0.357143 -0.350330 -0.344558 -0.344119 -0.340750 -0.339432 -0.331827 -0.331512 -0.316107 -0.295624 -0.291781 -0.283507 -0.283403 -0.274406 -0.271305 -0.270487 -0.269936 -0.268343 -0.265985 -0.263960 -0.260247 -0.259568 -0.253572 -0.252048 -0.248694 -0.239497 -0.211773 -0.155382 -0.126728 -0.095202 -0.089932 -0.074411 -0.072193 -0.044291 -0.016676 -0.014200 -0.004416 0.004998 0.027664 0.044064 0.051888 0.064538 0.073922 0.078135 0.080421 0.089262 0.091545 0.100110 0.105919 0.111373 0.117177 0.117840 0.118738 0.121779 0.124730 0.127491 0.131233 0.133138 0.139145 0.142432 0.145064 0.147893 0.148650 0.157404 0.159374 0.161861 0.166459 0.169360 0.172143 0.174375 0.178651 0.183379 0.189886 0.194435 0.198991 0.208138 0.212934 0.220458 0.231162 0.233047 0.240543 0.241851 0.247855 0.256554 0.257925 0.264310 0.271393 0.272983 0.276767 0.278913 0.289135 0.293401 0.294959 0.296475 0.300214 0.301313 0.308899 0.313013 0.315886 0.319380 0.322859 0.324187 0.326765 0.328294 0.335132 0.339487 0.340943 0.341064 0.342674 0.347912 0.353074 0.358523 0.364001 0.371440 0.373846 0.378572 0.383241 0.385313 0.389625 0.393515 0.398799 0.406123 0.408928 0.415171 0.418685 0.423907 0.426733 0.431596 0.440986 0.448322 0.450759 0.459925 0.461691 0.467960 0.472614 0.473629 0.478288 0.485103 0.490284 0.500427 0.506709 0.510196 0.517007 0.525113 0.537863 0.542878 0.553683 0.574126 0.579222 0.587366 0.593918 0.596015 0.600434 0.606340 0.609684 0.613380 0.623938 0.638141 0.644845 0.659594 0.660922 0.670023 0.677286 0.682258 0.693332 0.697129 0.716053 0.718275 0.728922 0.732198 0.743433 0.757340 0.766720 0.771295 0.784258 0.789006 0.796857 0.817692 0.824118 0.833494 0.844695 0.853520 0.872344 0.878680 0.890839 0.894433 0.907303 0.914692 0.924482 0.928422 0.945573 0.955063 0.956995 0.960132 0.970100 0.972913 0.981998 0.998256 1.007720 1.016278 1.036856 1.045072 1.050348 1.063113 1.072044 1.088442 1.100323 1.111765 1.127682 1.144520 1.156364 1.166804 1.172479 1.178252 1.196080 1.201166 1.204627 1.223509 1.241008 1.259001 1.266284 1.274928 1.289304 1.336974 1.346039 1.359451 1.373047 1.383279 1.400121 1.429424 1.440905 1.489908 1.510388 1.552492 1.576640 1.666338 1.708966 1.763976 1.796484 5.044871 5.106234 5.158391 7.330844 22.236339 22.269696 22.396026 22.460667 22.500121 22.507813 22.539993 22.543489 22.552182 22.573798 22.593343 22.621055 22.626268 22.629758 22.638646 22.668065 22.673586 22.677489 22.702248 22.724599 22.747183 22.764108 31.331315 41.402192 41.410036 41.440680 41.480148 41.503727 41.543005 41.549717 191.567924</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="364">121.098241 29.115181 29.116719 29.116558 29.118623 29.118530 29.118402 29.117062 22.046852 15.956196 15.954650 15.953091 15.958132 15.953598 15.958206 15.956702 15.954169 15.954591 15.954481 15.953471 15.954285 15.953221 15.954983 15.954729 15.958276 15.957666 15.956974 15.955346 15.955988 15.957541 15.956342 18.407524 17.469979 17.475702 17.476787 2.498912 2.488871 2.576398 2.821791 2.800104 2.670272 2.870540 1.588048 1.539318 1.431089 1.788502 1.733573 1.629051 1.624506 1.615319 1.638124 1.826366 1.911978 1.727181 1.831721 1.942482 1.527205 1.480368 1.915092 1.458620 1.625971 1.585091 1.422305 1.821285 1.678433 1.868055 1.714261 1.464593 2.045085 1.737566 1.446723 1.332104 1.509284 1.632335 1.626402 1.290933 1.434658 2.001880 1.392334 2.002326 1.287498 1.583531 1.329878 1.407945 0.995273 1.223966 1.417968 1.454180 1.181523 1.534215 1.320884 1.130981 1.369778 1.472362 1.474175 1.410189 1.343987 1.531161 1.943831 1.687125 1.334602 2.282818 1.733284 2.089726 2.225202 1.608668 2.103349 2.042153 1.574659 1.593950 1.599411 2.153931 1.659827 2.365069 2.466265 2.303080 1.155901 2.398110 3.254058 2.129225 2.228741 1.424283 1.417822 2.522837 1.352556 2.088462 2.783169 2.952566 2.175104 2.758241 1.807267 1.775435 1.344432 1.235379 1.764397 1.395457 1.377450 1.817459 1.338535 1.268991 1.294228 1.355939 1.370961 1.329995 1.394666 1.397172 1.359037 1.648364 1.594569 1.418382 1.478839 1.377477 1.468916 1.766630 1.408585 1.487052 1.688097 1.043960 1.470869 1.326510 1.226113 1.113592 1.807414 1.584054 1.280840 1.726731 1.735048 1.699827 2.024470 1.369848 1.671701 1.738845 1.339444 1.481044 1.710456 1.442322 1.645337 1.640515 1.448533 1.597768 1.540356 1.462376 1.592349 1.729431 1.387641 1.743372 1.644036 1.701133 1.501769 1.666141 1.792331 1.698894 1.645928 1.772252 1.754069 1.679782 1.794438 1.835219 1.900791 1.823389 1.669974 1.831301 1.818825 1.758783 1.916366 2.011801 1.916970 1.929569 2.367796 1.834455 1.779605 1.751095 2.207495 1.854078 2.179852 1.983276 1.856637 1.973118 2.049018 2.198746 2.035382 1.906708 1.745350 2.106579 2.022289 2.260380 2.057205 2.231140 2.112092 2.131508 2.257100 2.357600 2.092278 2.203014 2.123698 2.431057 2.295602 2.458264 2.681257 2.711634 3.118137 2.614834 2.580504 2.446511 2.254336 2.245259 2.247230 2.317677 2.257738 2.282484 2.577504 2.622222 2.507926 2.520184 2.513481 2.444329 2.304576 2.481979 2.536335 2.422445 2.307163 2.451517 2.188326 2.396870 2.541316 2.465669 2.568456 2.582597 2.669484 2.500200 2.623358 2.612008 2.723450 2.749979 2.833514 2.925669 2.848752 2.864392 2.950777 3.010575 3.017394 3.021185 2.933568 2.992774 3.039495 3.051696 2.920744 2.935861 2.958810 2.997025 3.041819 3.031345 2.961232 2.883681 2.924914 2.840460 2.911222 2.787033 3.024769 2.962832 2.660243 2.740115 2.742815 2.811152 2.940996 2.718429 2.699248 2.744806 3.004001 3.072146 2.655110 3.003079 3.226784 2.764693 3.026351 3.556096 3.083876 3.898081 3.241064 3.244827 3.237434 3.670056 3.504951 4.814573 3.769245 4.977739 5.005472 5.349129 5.211499 13.842556 13.875330 13.816396 29.736029 57.410631 57.406475 57.409151 57.409120 57.409791 57.403476 57.408042 57.404914 57.402297 57.404460 57.403021 57.407383 57.391110 57.402543 57.384289 57.392972 57.388899 57.391382 57.397261 57.379356 57.383086 57.385154 80.066705 105.854289 105.854453 105.851553 105.846744 105.848748 105.840060 105.838337 495.351099</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.821556389142D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT35388.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T10:48:27.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="364">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                        x3="1.47356669"
                        y3="-3.315168"
                        z3="-3.01906629"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.29853051"
                        y3="-2.61130506"
                        z3="-1.0673001"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.76239517"
                        y3="-0.68419387"
                        z3="0.02382836"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.45119863"
                        y3="-1.71302968"
                        z3="-0.69632516"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.39774533"
                        y3="-0.05856712"
                        z3="0.05179076"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.10442444"
                        y3="-0.9929836"
                        z3="-0.98472218"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.3635245"
                        y3="0.26086437"
                        z3="1.22167411"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.45229691"
                        y3="-2.34030377"
                        z3="-0.29585877"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.77453931"
                        y3="1.22567216"
                        z3="-0.54405507"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.28677282"
                        y3="-1.23643334"
                        z3="-2.2718441"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.0723146"
                        y3="-0.97462254"
                        z3="1.73979669"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.09131943"
                        y3="-2.15502959"
                        z3="1.0676254"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.04876002"
                        y3="-2.34090546"
                        z3="-2.35303256"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.65121883"
                        y3="2.65284091"
                        z3="1.3463364"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.37079587"
                        y3="-2.15122349"
                        z3="-1.90720134"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.35773051"
                        y3="1.77285129"
                        z3="2.18355134"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.26637101"
                        y3="3.5487959"
                        z3="0.45906818"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.76621427"
                        y3="1.79077189"
                        z3="2.10708734"/>
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                        id="a24"
                        x3="-2.67876767"
                        y3="3.54678557"
                        z3="0.40730176"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.44656328"
                        y3="2.66515136"
                        z3="1.21451333"/>
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                        id="a26"
                        x3="-1.32671113"
                        y3="-3.1325013"
                        z3="-2.27873662"/>
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                        id="a27"
                        x3="-0.75930313"
                        y3="-1.02460045"
                        z3="-1.13412494"/>
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                        id="a28"
                        x3="-2.67079836"
                        y3="-2.99662526"
                        z3="-1.88628947"/>
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                        id="a29"
                        x3="-2.10117365"
                        y3="-0.87942518"
                        z3="-0.73564323"/>
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                        id="a30"
                        x3="-4.95847438"
                        y3="2.63359823"
                        z3="1.12112296"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.03497931"
                        y3="-1.86722554"
                        z3="-1.11791841"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.54878622"
                        y3="-0.64075451"
                        z3="0.45929123"/>
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                        id="a33"
                        x3="5.0563003"
                        y3="-0.5131737"
                        z3="-1.29958814"/>
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                        id="a34"
                        x3="3.79099107"
                        y3="0.73498432"
                        z3="2.04394569"/>
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                        x3="5.11431439"
                        y3="1.01577222"
                        z3="0.8992911"/>
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                        x3="3.53049558"
                        y3="-2.95479474"
                        z3="-0.20214611"/>
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                        id="a37"
                        x3="5.13447658"
                        y3="-2.92096857"
                        z3="-0.94953036"/>
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                        id="a38"
                        x3="3.37259802"
                        y3="2.13437039"
                        z3="-0.3271941"/>
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                        id="a39"
                        x3="2.63049912"
                        y3="1.17005629"
                        z3="-1.63600505"/>
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                        id="a40"
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                        y3="-0.41017843"
                        z3="-2.99715005"/>
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                        id="a41"
                        x3="3.56336763"
                        y3="-2.18578516"
                        z3="-2.76534303"/>
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                        id="a42"
                        x3="5.5742461"
                        y3="-0.89348562"
                        z3="2.71350152"/>
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                        id="a43"
                        x3="5.59265953"
                        y3="-3.02776277"
                        z3="1.50769677"/>
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                        id="a44"
                        x3="-0.82510844"
                        y3="1.10785061"
                        z3="2.8707517"/>
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                        id="a45"
                        x3="-0.66970318"
                        y3="4.22598766"
                        z3="-0.15993747"/>
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                        id="a46"
                        x3="-3.34684866"
                        y3="1.11136741"
                        z3="2.74065034"/>
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                        id="a47"
                        x3="-3.18894131"
                        y3="4.23328539"
                        z3="-0.27711893"/>
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                        id="a48"
                        x3="-0.99630545"
                        y3="-3.98987969"
                        z3="-2.87330003"/>
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                        id="a49"
                        x3="-0.01705694"
                        y3="-0.27175829"
                        z3="-0.85058234"/>
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                        id="a50"
                        x3="-3.43010024"
                        y3="-3.73418946"
                        z3="-2.15771439"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.42817007"
                        y3="-0.02444612"
                        z3="-0.13924086"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.29833124"
                        y3="1.65801832"
                        z3="0.72633491"/>
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                        id="a53"
                        x3="-5.34408971"
                        y3="3.42566463"
                        z3="0.45770908"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.42496409"
                        y3="2.76295938"
                        z3="2.11483593"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.3028999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H23NO7S/c1-16-6-12-21(13-7-16)31(27,28)30-15-19-5-3-2-4-18(19)14-29-22(24)17-8-10-20(11-9-17)23(25)26/h2-3,6-13,18-19H,4-5,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,16,13,12,23,24,26,27,28,29,21,22,15,14,25,20,11,10,31,19,18,9,6,7,8,4,5,3,2,1/E:(6,7)(8,9)(10,11)(12,13)(25,26)(27,28)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1,28.1/rA:54SOOO1O1O1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s7s8;;s10;s10;s11;s2s10;s3s11;s12;s13s16;s3s6;s1;s18;s19;s19;s21;s22;s23s24;s20;s20;s26;s27;s25;s9s28s29;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s21;s22;s23;s24;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278603</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H23NO7S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.21605"
                        y3="2.60063"
                        z3="1.40488"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.38249"
                        y3="1.42634"
                        z3="-0.05023"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.83647"
                        y3="-1.27807"
                        z3="-1.9265"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.88189"
                        y3="4.01036"
                        z3="0.96123"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.70891"
                        y3="1.87432"
                        z3="2.76898"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.47357"
                        y3="-3.31517"
                        z3="-3.01907"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.29853"
                        y3="-2.61131"
                        z3="-1.0673"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.7624"
                        y3="-0.68419"
                        z3="0.02383"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.4512"
                        y3="-1.71303"
                        z3="-0.69633"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.39775"
                        y3="-0.05857"
                        z3="0.05179"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.10442"
                        y3="-0.99298"
                        z3="-0.98472"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.36353"
                        y3="0.26086"
                        z3="1.22167"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.4523"
                        y3="-2.3403"
                        z3="-0.29586"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.77454"
                        y3="1.22567"
                        z3="-0.54406"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.28677"
                        y3="-1.23643"
                        z3="-2.27184"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.07231"
                        y3="-0.97462"
                        z3="1.7398"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.09132"
                        y3="-2.15503"
                        z3="1.06763"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.04876"
                        y3="-2.34091"
                        z3="-2.35303"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.65122"
                        y3="2.65284"
                        z3="1.34634"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.3708"
                        y3="-2.15122"
                        z3="-1.9072"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.35773"
                        y3="1.77285"
                        z3="2.18355"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.26637"
                        y3="3.5488"
                        z3="0.45907"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.76621"
                        y3="1.79077"
                        z3="2.10709"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.67877"
                        y3="3.54679"
                        z3="0.4073"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.44656"
                        y3="2.66515"
                        z3="1.21451"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.32671"
                        y3="-3.1325"
                        z3="-2.27874"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.7593"
                        y3="-1.0246"
                        z3="-1.13413"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.6708"
                        y3="-2.99663"
                        z3="-1.88629"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.10117"
                        y3="-0.87943"
                        z3="-0.73564"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.95847"
                        y3="2.6336"
                        z3="1.12112"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.03498"
                        y3="-1.86723"
                        z3="-1.11792"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.54879"
                        y3="-0.64076"
                        z3="0.45929"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.0563"
                        y3="-0.51317"
                        z3="-1.29959"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.79099"
                        y3="0.73498"
                        z3="2.04395"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.11431"
                        y3="1.01577"
                        z3="0.89929"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.5305"
                        y3="-2.9548"
                        z3="-0.20215"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.13448"
                        y3="-2.92097"
                        z3="-0.94953"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.3726"
                        y3="2.13437"
                        z3="-0.32719"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.6305"
                        y3="1.17006"
                        z3="-1.63601"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.38975"
                        y3="-0.41018"
                        z3="-2.99715"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.56337"
                        y3="-2.18579"
                        z3="-2.76534"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.57425"
                        y3="-0.89349"
                        z3="2.7135"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.59266"
                        y3="-3.02776"
                        z3="1.5077"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.82511"
                        y3="1.10785"
                        z3="2.87075"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.6697"
                        y3="4.22599"
                        z3="-0.15994"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.34685"
                        y3="1.11137"
                        z3="2.74065"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.18894"
                        y3="4.23329"
                        z3="-0.27712"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.99631"
                        y3="-3.98988"
                        z3="-2.8733"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.01706"
                        y3="-0.27176"
                        z3="-0.85058"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.4301"
                        y3="-3.73419"
                        z3="-2.15771"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.42817"
                        y3="-0.02445"
                        z3="-0.13924"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.29833"
                        y3="1.65802"
                        z3="0.72634"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.34409"
                        y3="3.42567"
                        z3="0.45771"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.42496"
                        y3="2.76296"
                        z3="2.11484"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <formula concise="C22H23NO7S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.3028999999997</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/C22H23NO7S/c1-16-6-12-21(13-7-16)31(27,28)30-15-19-5-3-2-4-18(19)14-29-22(24)17-8-10-20(11-9-17)23(25)26/h2-3,6-13,18-19H,4-5,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,16,13,12,23,24,26,27,28,29,21,22,15,14,25,20,11,10,31,19,18,9,6,7,8,4,5,3,2,1/E:(6,7)(8,9)(10,11)(12,13)(25,26)(27,28)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1,28.1/rA:54SOOO1O1O1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s7s8;;s10;s10;s11;s2s10;s3s11;s12;s13s16;s3s6;s1;s18;s19;s19;s21;s22;s23s24;s20;s20;s26;s27;s25;s9s28s29;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s21;s22;s23;s24;s26;s27;s28;s29;s30;s30;s30;/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-32252.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=000278603-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278603</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 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="54">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000406 0.000067 0.099913 0.023474</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.444819e-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">3290.3068566953</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">848</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">117</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">117</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">C22H23NO7S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.699769"
                                 y3="-3.05048"
                                 z3="-0.09662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.055853"
                                 y3="-1.326821"
                                 z3="-0.749459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.91566"
                                 y3="1.873428"
                                 z3="-0.993313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.174458"
                                 y3="-4.101557"
                                 z3="-1.235654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.259715"
                                 y3="-3.201557"
                                 z3="1.418261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.858711"
                                 y3="4.209093"
                                 z3="-0.864542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.984439"
                                 y3="3.475332"
                                 z3="0.808482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.740788"
                                 y3="1.211368"
                                 z3="0.725648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.276418"
                                 y3="2.414352"
                                 z3="0.620018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.25358"
                                 y3="-0.379871"
                                 z3="-0.007907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.103104"
                                 y3="0.855471"
                                 z3="-0.454148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.142087"
                                 y3="-1.377472"
                                 z3="0.778694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.618681"
                                 y3="1.597225"
                                 z3="0.808706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.472106"
                                 y3="-1.080812"
                                 z3="-1.143982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.353247"
                                 y3="1.830133"
                                 z3="-1.388093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.003207"
                                 y3="-0.688747"
                                 z3="1.818595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.198073"
                                 y3="0.6554"
                                 z3="1.847472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.290444"
                                 y3="3.094818"
                                 z3="-0.771193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.155351"
                                 y3="-2.825006"
                                 z3="-0.073679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.150551"
                                 y3="2.886385"
                                 z3="-0.410676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.751208"
                                 y3="-2.420409"
                                 z3="1.132856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.869499"
                                 y3="-3.047785"
                                 z3="-1.260589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.146917"
                                 y3="-2.215496"
                                 z3="1.133496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.26685"
                                 y3="-2.838215"
                                 z3="-1.228354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.922554"
                                 y3="-2.408896"
                                 z3="-0.0434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.95468"
                                 y3="4.031906"
                                 z3="-0.174293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.706009"
                                 y3="1.583188"
                                 z3="-0.305752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.312448"
                                 y3="3.886897"
                                 z3="0.164066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.062984"
                                 y3="1.426906"
                                 z3="0.032886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.413539"
                                 y3="-2.140074"
                                 z3="-0.02634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.844101"
                                 y3="2.580653"
                                 z3="0.262234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.484534"
                                 y3="0.012212"
                                 z3="0.685324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.986242"
                                 y3="0.48917"
                                 z3="-1.020996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.493074"
                                 y3="-2.129601"
                                 z3="1.270425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.788429"
                                 y3="-1.947173"
                                 z3="0.075001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.788375"
                                 y3="2.187779"
                                 z3="1.253606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.387465"
                                 y3="2.338643"
                                 z3="0.510213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.935001"
                                 y3="-2.0392"
                                 z3="-1.456482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.359501"
                                 y3="-0.45231"
                                 z3="-2.043149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.356522"
                                 y3="1.490792"
                                 z3="-2.438906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.767779"
                                 y3="2.853372"
                                 z3="-1.338497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.469147"
                                 y3="-1.323825"
                                 z3="2.584229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.805493"
                                 y3="1.103636"
                                 z3="2.645467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.146434"
                                 y3="-2.27958"
                                 z3="2.034283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.359017"
                                 y3="-3.378963"
                                 z3="-2.170258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.641516"
                                 y3="-1.892004"
                                 z3="2.055915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.852405"
                                 y3="-3.001572"
                                 z3="-2.139633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.497431"
                                 y3="5.022419"
                                 z3="-0.261345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.080269"
                                 y3="0.703975"
                                 z3="-0.488867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.957427"
                                 y3="4.749107"
                                 z3="0.350634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.516565"
                                 y3="0.437041"
                                 z3="0.122563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.607896"
                                 y3="-1.066421"
                                 z3="0.154248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.890688"
                                 y3="-2.419678"
                                 z3="-0.980456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.913661"
                                 y3="-2.702095"
                                 z3="0.783489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                        </bondArray>
                        <formula concise="C22H23NO7S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.3028999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23NO7S/c1-16-6-12-21(13-7-16)31(27,28)30-15-19-5-3-2-4-18(19)14-29-22(24)17-8-10-20(11-9-17)23(25)26/h2-3,6-13,18-19H,4-5,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,16,13,12,23,24,26,27,28,29,21,22,15,14,25,20,11,10,31,19,18,9,6,7,8,4,5,3,2,1/E:(6,7)(8,9)(10,11)(12,13)(25,26)(27,28)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1,28.1/rA:54SOOO1O1O1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s7s8;;s10;s10;s11;s2s10;s3s11;s12;s13s16;s3s6;s1;s18;s19;s19;s21;s22;s23s24;s20;s20;s26;s27;s25;s9s28s29;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s21;s22;s23;s24;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1520646 0.1072537 0.0696082</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= 27966 NPrTT= 142497 LenC2= 22744 LenP2D= 67370.</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= 364 RedAO= T EigKep= 5.68D-04 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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= 352 352 352 352 352 MxSgAt= 54 MxSgA2= 54.</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">-1828.39119196790</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.48857955986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097387591956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1821.95195494977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.536624610089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.08813528147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.136180331700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1814.05501170021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">13.033123581257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1826.68237243849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-12.627360738275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.11080122676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.428428788277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.35775269357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.246951466811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.28009892144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.077653772137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.32170575376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041606832323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39341974760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071713993835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39834269289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004922945298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39889506791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000552375017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39895109694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056029027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39900483865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053741715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39908368560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078846943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39908153333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002152270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39908110833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000424995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39908903652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007928190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39910069695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011660433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39910324522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002548261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39910342036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39910343511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39910343677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39910343681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39910343702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.39910343710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</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">-1829.39910344</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.821556146500e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.086764421999e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.926382113361e+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=      421114 IEndB=      421114 NGot=   402653184 MDV=   402381571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402381571 LenY=   402248634</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=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=1111</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= 402652276 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= 690000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 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 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 8.13D+02 1.53D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 9.36D+02 8.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 2.52D+00 1.57D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 1.96D-03 2.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">122 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 3.16D-07 3.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 2.78D-11 5.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 5.73D-15 8.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 794 with 165 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 298.60 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">394.577 -1.411 294.213 14.076 9.029 207.005</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">684.775 9.199 657.049 52.430 32.660 463.837</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">PT16669.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T11:58:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-88.31798 -18.82195 -18.81468 -18.81386 -18.80745 -18.78899 -18.78804 -18.77807 -14.22463 -10.04936 -9.99066 -9.97629 -9.96899 -9.95881 -9.95822 -9.95075 -9.95000 -9.94947 -9.94848 -9.94691 -9.94561 -9.94020 -9.93850 -9.93719 -9.92409 -9.91228 -9.90626 -9.90578 -9.89939 -9.89857 -9.89648 -7.90877 -5.92852 -5.92723 -5.92588 -1.12303 -1.02414 -1.00232 -0.96742 -0.94905 -0.92072 -0.90186 -0.83010 -0.82157 -0.77596 -0.76056 -0.74628 -0.71831 -0.71406 -0.71074 -0.69823 -0.67526 -0.67349 -0.64094 -0.62610 -0.59997 -0.58765 -0.58679 -0.57447 -0.55560 -0.55010 -0.54137 -0.51946 -0.50854 -0.50117 -0.48846 -0.48157 -0.47952 -0.46652 -0.46416 -0.45422 -0.44483 -0.44219 -0.43938 -0.43372 -0.42614 -0.42226 -0.41564 -0.41404 -0.41383 -0.41208 -0.40698 -0.39755 -0.39577 -0.39127 -0.38110 -0.37456 -0.36705 -0.36045 -0.35839 -0.35715 -0.35034 -0.34456 -0.34413 -0.34075 -0.33943 -0.33183 -0.33151 -0.31611 -0.29562 -0.29178 -0.28351 -0.28341 -0.27441 -0.27131 -0.27048 -0.26994 -0.26835 -0.26599 -0.26397 -0.26025 -0.25957 -0.25358 -0.25205 -0.24870 -0.23949 -0.21178</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="247">-0.15538 -0.12673 -0.09521 -0.08994 -0.07441 -0.07220 -0.04430 -0.01669 -0.01420 -0.00443 0.00499 0.02766 0.04404 0.05188 0.06453 0.07392 0.07813 0.08042 0.08927 0.09153 0.10010 0.10593 0.11137 0.11717 0.11783 0.11873 0.12178 0.12472 0.12748 0.13123 0.13312 0.13914 0.14242 0.14506 0.14789 0.14865 0.15740 0.15936 0.16186 0.16645 0.16935 0.17213 0.17436 0.17865 0.18336 0.18986 0.19441 0.19897 0.20813 0.21293 0.22045 0.23117 0.23299 0.24052 0.24184 0.24783 0.25654 0.25791 0.26431 0.27137 0.27300 0.27671 0.27887 0.28909 0.29338 0.29493 0.29647 0.30018 0.30132 0.30892 0.31300 0.31586 0.31939 0.32285 0.32418 0.32677 0.32828 0.33513 0.33947 0.34091 0.34104 0.34267 0.34789 0.35305 0.35846 0.36396 0.37138 0.37383 0.37858 0.38321 0.38529 0.38963 0.39350 0.39879 0.40611 0.40893 0.41510 0.41867 0.42389 0.42668 0.43159 0.44099 0.44832 0.45075 0.45991 0.46169 0.46796 0.47260 0.47361 0.47824 0.48511 0.49028 0.50043 0.50670 0.51019 0.51704 0.52510 0.53786 0.54288 0.55370 0.57411 0.57922 0.58735 0.59392 0.59600 0.60043 0.60632 0.60969 0.61338 0.62392 0.63813 0.64485 0.65957 0.66092 0.67002 0.67730 0.68226 0.69332 0.69711 0.71606 0.71826 0.72891 0.73219 0.74341 0.75735 0.76673 0.77127 0.78428 0.78900 0.79685 0.81768 0.82412 0.83348 0.84468 0.85350 0.87235 0.87868 0.89086 0.89442 0.90732 0.91470 0.92447 0.92842 0.94556 0.95504 0.95698 0.96014 0.97011 0.97291 0.98199 0.99823 1.00773 1.01621 1.03686 1.04506 1.05034 1.06312 1.07204 1.08844 1.10033 1.11177 1.12768 1.14451 1.15636 1.16681 1.17247 1.17825 1.19611 1.20115 1.20461 1.22350 1.24100 1.25900 1.26629 1.27491 1.28929 1.33698 1.34603 1.35944 1.37304 1.38327 1.40011 1.42943 1.44090 1.48991 1.51037 1.55249 1.57664 1.66633 1.70894 1.76397 1.79650 5.04487 5.10619 5.15838 7.33081 22.23633 22.26968 22.39603 22.46067 22.50011 22.50781 22.53998 22.54348 22.55219 22.57379 22.59333 22.62106 22.62627 22.62976 22.63864 22.66806 22.67359 22.67749 22.70224 22.72460 22.74717 22.76410 31.33131 41.40219 41.41003 41.44067 41.48015 41.50373 41.54301 41.54971 191.56791</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">S O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C H 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="54">0.975343 -0.422478 -0.286741 -0.505928 -0.505762 -0.243012 -0.197050 -0.223506 0.029356 -0.023678 -0.101473 -0.519564 -0.472169 -0.371987 -0.395562 -0.197232 -0.213788 0.204630 -0.036580 0.242294 -0.259431 -0.230360 -0.334355 -0.390630 0.454620 -0.330480 -0.329152 -0.356547 -0.339725 -0.816863 0.380728 0.259719 0.236701 0.263076 0.210210 0.224392 0.214181 0.240409 0.248450 0.232451 0.255270 0.208545 0.206445 0.288467 0.279863 0.255570 0.249236 0.280986 0.337927 0.289619 0.292072 0.284527 0.224415 0.234551</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.975343 -0.422478 -0.286741 -0.505928 -0.505762 -0.243012 -0.197050 -0.223506 0.029356 0.236041 0.135227 -0.046278 -0.033596 0.116872 0.092160 0.011313 -0.007343 0.204630 -0.036580 0.242294 0.029036 0.049502 -0.078785 -0.141394 0.454620 -0.049494 0.008774 -0.066928 -0.047654 -0.073370 0.380728</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">-4.82229569e-02 2.00928788e-01 -6.80781864e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.94576572e+02 -1.41069858e+00 2.94213107e+02 1.40756191e+01 9.02884009e+00 2.07004878e+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">-9.9157 -4.5724 0.0013 0.0013 0.0021 2.2653 6.0339 16.2606 21.4776</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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                        z3="-0.735643"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.958474"
                        y3="2.633598"
                        z3="1.121123"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.034979"
                        y3="-1.867226"
                        z3="-1.117918"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.548786"
                        y3="-0.640755"
                        z3="0.459291"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.0563"
                        y3="-0.513174"
                        z3="-1.299588"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.790991"
                        y3="0.734984"
                        z3="2.043946"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.114314"
                        y3="1.015772"
                        z3="0.899291"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.530496"
                        y3="-2.954795"
                        z3="-0.202146"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.134477"
                        y3="-2.920969"
                        z3="-0.94953"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.372598"
                        y3="2.13437"
                        z3="-0.327194"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.630499"
                        y3="1.170056"
                        z3="-1.636005"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.389753"
                        y3="-0.410178"
                        z3="-2.99715"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.563368"
                        y3="-2.185785"
                        z3="-2.765343"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.574246"
                        y3="-0.893486"
                        z3="2.713502"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.59266"
                        y3="-3.027763"
                        z3="1.507697"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.825108"
                        y3="1.107851"
                        z3="2.870752"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.669703"
                        y3="4.225988"
                        z3="-0.159937"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.346849"
                        y3="1.111367"
                        z3="2.74065"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.188941"
                        y3="4.233285"
                        z3="-0.277119"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.996305"
                        y3="-3.98988"
                        z3="-2.8733"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.017057"
                        y3="-0.271758"
                        z3="-0.850582"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.4301"
                        y3="-3.734189"
                        z3="-2.157714"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.42817"
                        y3="-0.024446"
                        z3="-0.139241"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.298331"
                        y3="1.658018"
                        z3="0.726335"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.34409"
                        y3="3.425665"
                        z3="0.457709"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.424964"
                        y3="2.762959"
                        z3="2.114836"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.3028999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H23NO7S/c1-16-6-12-21(13-7-16)31(27,28)30-15-19-5-3-2-4-18(19)14-29-22(24)17-8-10-20(11-9-17)23(25)26/h2-3,6-13,18-19H,4-5,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,16,13,12,23,24,26,27,28,29,21,22,15,14,25,20,11,10,31,19,18,9,6,7,8,4,5,3,2,1/E:(6,7)(8,9)(10,11)(12,13)(25,26)(27,28)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1,28.1/rA:54SOOO1O1O1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s7s8;;s10;s10;s11;s2s10;s3s11;s12;s13s16;s3s6;s1;s18;s19;s19;s21;s22;s23s24;s20;s20;s26;s27;s25;s9s28s29;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s21;s22;s23;s24;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
