<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270127</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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="-4.31821"
                        y3="1.20716"
                        z3="0.21888"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.49193"
                        y3="1.24413"
                        z3="1.66072"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.94586"
                        y3="2.21113"
                        z3="-0.62196"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.68958"
                        y3="0.7176"
                        z3="-0.89928"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.45687"
                        y3="0.26061"
                        z3="0.99939"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.91811"
                        y3="-0.28845"
                        z3="-0.37631"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.48177"
                        y3="0.97348"
                        z3="-1.03073"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.12699"
                        y3="-1.42147"
                        z3="0.56965"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.31895"
                        y3="-1.2027"
                        z3="1.52747"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.30504"
                        y3="-2.7250"
                        z3="-0.24198"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-7.6719"
                        y3="-1.28245"
                        z3="0.81482"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.6696"
                        y3="-2.81429"
                        z3="-0.93683"/>
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                        id="a13"
                        x3="-7.82361"
                        y3="-2.60589"
                        z3="0.05273"/>
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                        x3="-2.63059"
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                        z3="-0.12637"/>
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                        z3="0.87715"/>
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                        x3="-2.16513"
                        y3="1.45033"
                        z3="-1.40855"/>
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                        id="a17"
                        x3="-0.35803"
                        y3="0.71144"
                        z3="0.60973"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.80478"
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                        z3="-1.70126"/>
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                        x3="0.10168"
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                        z3="-0.68394"/>
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                        y3="-2.05002"
                        z3="-0.60271"/>
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                        z3="-0.24762"/>
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                        y3="-1.0709"
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                        x3="6.93254"
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                        z3="0.70662"/>
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                        y3="0.0150"
                        z3="0.81784"/>
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                        y3="0.60778"
                        z3="-0.15248"/>
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                        x3="7.75054"
                        y3="2.49059"
                        z3="1.16466"/>
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                        id="a31"
                        x3="-4.19202"
                        y3="-1.51332"
                        z3="1.18635"/>
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                        id="a32"
                        x3="-6.27416"
                        y3="-1.96399"
                        z3="2.3297"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.21325"
                        y3="-0.22566"
                        z3="2.04805"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.49558"
                        y3="-2.80857"
                        z3="-0.99287"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.18014"
                        y3="-3.5846"
                        z3="0.44425"/>
                  <atom elementType="H"
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                        x3="-7.7867"
                        y3="-0.42885"
                        z3="0.11973"/>
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                        id="a37"
                        x3="-8.48875"
                        y3="-1.17686"
                        z3="1.55424"/>
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                        id="a38"
                        x3="-6.77072"
                        y3="-3.79922"
                        z3="-1.43093"/>
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                        x3="-6.73013"
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                        z3="-1.74796"/>
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                        x3="-7.85749"
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                        x3="-8.78971"
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                        id="a42"
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                        y3="-0.22819"
                        z3="-1.06959"/>
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                        z3="1.88898"/>
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                        z3="-2.19052"/>
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                        z3="1.4012"/>
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                        x3="-0.45577"
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                        z3="-2.7008"/>
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                        x3="3.70296"
                        y3="-1.65075"
                        z3="-1.27711"/>
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                        x3="6.04663"
                        y3="-3.60317"
                        z3="-0.78329"/>
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                        z3="-1.83321"/>
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                        y3="-2.60605"
                        z3="-2.23044"/>
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                        id="a51"
                        x3="3.25974"
                        y3="-1.93952"
                        z3="1.18685"/>
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                        id="a52"
                        x3="3.15125"
                        y3="-3.48776"
                        z3="0.32988"/>
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                        id="a53"
                        x3="4.57169"
                        y3="-3.11394"
                        z3="1.31194"/>
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                        id="a54"
                        x3="1.74665"
                        y3="1.23684"
                        z3="-1.98793"/>
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                        id="a55"
                        x3="7.04196"
                        y3="-2.0823"
                        z3="0.5026"/>
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                        id="a56"
                        x3="5.2402"
                        y3="2.54489"
                        z3="0.07329"/>
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                        id="a57"
                        x3="8.4045"
                        y3="-0.16202"
                        z3="1.24173"/>
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                        id="a58"
                        x3="8.78437"
                        y3="2.21364"
                        z3="1.40947"/>
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                        y3="2.94465"
                        z3="2.06869"/>
                  <atom elementType="H"
                        id="a60"
                        x3="7.80154"
                        y3="3.27898"
                        z3="0.39997"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
                  <bond atomRefs2="a30 a60" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
               </bondArray>
               <formula concise="C23H30N2O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.3220999999997</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/C23H30N2O4S/c1-16(2)21-14-9-17(3)15-22(21)29-23(26)24-18-10-12-20(13-11-18)30(27,28)25-19-7-5-4-6-8-19/h9-16,19,24-25H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,30,13,11,12,9,10,28,17,18,15,16,25,26,20,27,19,8,14,21,22,29,7,6,5,2,3,4,1/E:(1,2)(5,6)(7,8)(10,11)(12,13)(27,28)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:60SO1O1OO1NNCCCCCCC3C3C3C3C3C3CC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s8;s9;s10;s11s12;s1;s14;s14;s15;s16;s7s17s18;;s20;s4s21;s20;s20;s21;s22;s26;s25s27;s4s5s7;s27;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s15;s16;s17;s18;s20;s23;s23;s23;s24;s24;s24;s7;s25;s26;s28;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-25506.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=000270127.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">000270127</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="60">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 20 21 21 22 23 23 23 24 24 24 25 25 26 26 27 27 28 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 3 6 14 22 29 29 8 42 19 29 54 9 10 31 11 32 33 12 34 35 13 36 37 13 38 39 40 41 15 16 17 43 18 44 19 45 19 46 21 23 24 47 22 25 26 48 49 50 51 52 53 28 55 27 56 28 30 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4527 1.4522 1.7178 1.724 1.4191 1.3933 1.2046 1.4907 1.0306 1.4238 1.4071 1.0275 1.5447 1.5458 1.1238 1.5312 1.1069 1.1121 1.5339 1.1073 1.107 1.5347 1.1068 1.1069 1.5344 1.1065 1.107 1.107 1.1058 1.3999 1.3997 1.3928 1.0981 1.3926 1.0968 1.4071 1.0956 1.4134 1.0873 1.5138 1.5329 1.5333 1.1228 1.4026 1.4034 1.3946 1.0953 1.0958 1.096 1.1011 1.0941 1.0951 1.3963 1.091 1.4031 1.0873 1.4054 1.4924 1.0888 1.0979 1.101 1.0995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">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 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">2 2 2 3 3 6 22 1 1 8 19 19 29 6 6 6 9 9 10 8 8 8 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 13 13 38 11 11 11 12 12 40 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 7 7 17 21 21 21 23 23 24 20 20 22 4 4 21 20 20 20 48 48 49 20 20 20 51 51 52 21 21 28 22 22 27 26 26 28 25 25 27 4 4 5 27 27 27 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">3 6 14 6 14 14 29 8 42 42 29 54 54 9 10 31 10 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 13 38 39 38 39 39 12 40 41 40 41 41 15 16 16 17 43 43 18 44 44 19 45 45 19 46 46 17 18 18 23 24 47 24 47 47 22 25 25 21 26 26 48 49 50 49 50 50 51 52 53 52 53 53 28 55 55 27 56 56 28 30 30 27 57 57 5 7 7 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">120.3571 108.921 108.4728 104.4988 109.6061 103.69 117.7714 119.3937 116.088 111.5891 124.7941 117.9333 117.2679 113.2009 108.8981 107.0839 110.8616 108.2576 108.363 112.6959 108.7101 109.9592 109.7089 110.3398 105.1384 112.9171 109.6023 108.4409 109.8008 109.6328 106.2182 111.3072 110.1062 109.645 110.0575 109.9405 105.6296 111.6548 109.5962 109.9437 109.8849 109.8344 105.7572 111.2862 109.6883 109.9801 109.751 109.9556 106.0438 120.0914 119.9819 119.9244 120.6368 119.9436 119.4167 120.5655 120.0181 119.414 119.1169 120.1489 120.7334 119.0586 119.8545 121.0867 122.2405 117.0658 120.6936 111.7753 109.3327 108.2411 111.5421 107.5 108.3197 121.4263 122.3951 116.1676 119.7785 115.861 124.1513 112.1489 110.8923 111.2762 107.0797 107.5821 107.637 110.9443 111.4457 111.8886 107.7282 106.9871 107.6247 121.3423 119.181 119.4764 118.2698 120.2848 121.4453 119.1912 119.8524 120.953 120.874 119.4144 119.7108 125.3257 105.3228 129.3503 112.8476 110.8937 111.7073 107.0059 106.9947 107.0767</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="162">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="162">2 2 3 3 14 14 2 2 3 3 6 6 29 29 22 22 1 1 1 42 42 42 29 29 54 54 19 19 54 54 6 6 6 10 10 10 31 31 31 6 6 6 9 9 9 31 31 31 8 8 8 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 1 1 16 16 1 1 15 15 14 14 43 43 14 14 44 44 15 15 45 45 16 16 46 46 23 23 24 24 47 47 21 21 21 24 24 24 47 47 47 21 21 21 23 23 23 47 47 47 20 20 25 25 20 20 22 22 4 4 21 21 21 21 55 55 22 22 56 56 26 26 30 30 26 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="162">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="162">6 6 6 6 6 6 14 14 14 14 14 14 22 22 29 29 8 8 8 8 8 8 19 19 19 19 29 29 29 29 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 28 28 28 28 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="162">8 42 8 42 8 42 15 16 15 16 15 16 21 26 5 7 9 10 31 9 10 31 17 18 17 18 4 5 4 5 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 13 38 39 13 38 39 13 38 39 12 40 41 12 40 41 12 40 41 11 40 41 11 40 41 11 40 41 17 43 17 43 18 44 18 44 19 45 19 45 19 46 19 46 7 18 7 18 7 17 7 17 22 25 22 25 22 25 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 4 26 4 26 28 55 28 55 27 56 27 56 27 57 27 57 28 30 28 30 25 57 25 57 58 59 60 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="162">-17.4233 120.8256 -147.2504 -9.0016 97.933 -123.8182 16.637 -162.8113 149.8439 -29.6044 -99.037 81.5147 84.6954 -100.3437 -1.8683 178.5098 70.9006 -165.3023 -48.3294 -69.0703 54.7267 171.6996 0.849 -179.2717 -178.3381 1.5411 -179.2793 1.1196 -0.0872 -179.6883 70.4364 -167.721 -53.1175 -52.2779 69.5647 -175.8318 -171.0111 -49.1685 65.435 -73.6928 49.0567 164.6053 51.4825 174.2319 -70.2194 170.152 -67.0986 48.4501 54.9201 -67.4098 176.7851 -66.3558 171.3142 55.5091 178.2626 55.9326 -59.8724 -53.4172 -175.4096 68.7523 -176.056 61.9516 -53.8864 67.6099 -54.3825 -170.2205 -55.6981 65.9436 -177.7976 66.6601 -171.6983 -55.4394 -177.3914 -55.7497 60.5091 54.9738 -66.6313 177.0875 176.7999 55.1948 -61.0864 -67.2585 171.1364 54.8552 179.8088 -0.8137 -0.7426 178.635 -179.9121 0.657 0.6386 -178.7923 0.3166 179.99 -179.0642 0.6092 -0.1142 -179.9184 179.3201 -0.4841 -179.9119 0.2132 0.4166 -179.4583 179.805 -0.3138 -0.3933 179.4879 136.5644 -44.6883 -99.4369 79.3104 18.3611 -162.8916 67.8836 -172.4602 -52.6805 -54.8651 64.791 -175.4292 -173.4716 -53.8154 65.9644 56.0722 176.1149 -63.328 -179.7922 -59.7494 60.8077 -61.6765 58.3663 178.9234 -6.6551 178.8255 174.5234 0.004 -179.2498 0.5608 -0.4408 179.3698 -174.188 5.6726 0.5263 -179.6131 0.3429 -179.9791 -179.4671 0.211 -0.6179 -179.9534 179.5232 0.1876 0.2071 -179.47 179.5351 -0.142 -170.5943 69.3693 -49.9896 10.0821 -109.9543 130.6868</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="162">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">346</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 29890 NPrTT= 150050 LenC2= 20975 LenP2D= 61783.</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= 368 RedAO= T EigKep= 5.00D-04 NBF= 368</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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 13 out of a maximum of 346</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="174">0.00305 0.00327 0.00358 0.00441 0.00480 0.00522 0.00581 0.00678 0.00866 0.01203 0.01317 0.01390 0.01479 0.01524 0.01579 0.01636 0.01781 0.01793 0.01827 0.01851 0.01950 0.01983 0.02000 0.02043 0.02054 0.02069 0.02086 0.02096 0.02098 0.02107 0.02115 0.02126 0.02142 0.02156 0.02176 0.02605 0.03586 0.03845 0.03965 0.04241 0.04287 0.04589 0.04764 0.04816 0.04912 0.05425 0.05452 0.05476 0.05540 0.05570 0.05588 0.05622 0.05754 0.06135 0.06715 0.06811 0.07194 0.07264 0.07934 0.08077 0.08122 0.08162 0.08192 0.08276 0.08851 0.10346 0.10797 0.11078 0.12042 0.12108 0.12772 0.14415 0.14924 0.15379 0.15441 0.15933 0.15978 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16006 0.16016 0.16035 0.16083 0.16146 0.16233 0.16391 0.17566 0.18168 0.18236 0.20911 0.21374 0.21995 0.22407 0.23041 0.23087 0.23609 0.23867 0.24643 0.24951 0.24999 0.25035 0.25071 0.25224 0.25565 0.26013 0.26895 0.27227 0.27838 0.28318 0.28746 0.28821 0.29068 0.29231 0.29470 0.30316 0.31213 0.31317 0.31383 0.32057 0.32467 0.32890 0.32908 0.32929 0.32934 0.32938 0.32943 0.32970 0.33046 0.33114 0.33517 0.33617 0.33720 0.33833 0.33908 0.33932 0.34037 0.34157 0.34201 0.34234 0.34321 0.34435 0.34496 0.34778 0.34926 0.35107 0.35143 0.35936 0.40831 0.41604 0.41748 0.41990 0.42182 0.42853 0.43118 0.43419 0.44504 0.44975 0.45227 0.45483 0.45979 0.46470 0.46566 0.46705 0.47617 0.49687 0.50293 0.93990 0.99597</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.49062394D-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">0.00201540 0.00000169 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000102 0.00000024 0.00000024</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="336">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 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 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="336">3.09194 3.08171 3.54219 3.54339 2.72632 2.68102 2.36100 2.83427 1.96510 2.67571 2.62461 1.93282 2.93685 2.93739 2.09234 2.92471 2.09584 2.08799 2.92547 2.08770 2.09598 2.92529 2.10058 2.09068 2.92621 2.09121 2.09654 2.09737 2.09191 2.65164 2.65524 2.66372 2.06908 2.65676 2.06733 2.68675 2.06268 2.69132 2.07211 2.89077 2.93154 2.93531 2.09096 2.67423 2.68036 2.65734 2.08956 2.08947 2.08795 2.08564 2.09000 2.09028 2.66600 2.07128 2.67535 2.07048 2.67988 2.86972 2.07180 2.08504 2.09128 2.08880 2.12779 1.96065 1.85255 1.80562 1.90578 1.78202 2.05877 2.01097 1.79019 1.97206 2.22764 2.05396 2.00148 1.99530 1.86739 1.85387 1.93790 1.90834 1.89706 1.95656 1.88035 1.90737 1.90104 1.94693 1.86829 1.96091 1.90461 1.87633 1.93443 1.90510 1.87982 1.94512 1.92354 1.91065 1.90940 1.92712 1.84549 1.94368 1.91103 1.91552 1.92413 1.91241 1.85500 1.94225 1.90167 1.92615 1.90315 1.92364 1.86508 2.06738 2.06765 2.14734 2.07530 2.09350 2.11406 2.05915 2.10662 2.11725 2.08502 2.10727 2.09088 2.10246 2.08650 2.09423 2.14125 2.04484 2.09702 1.94997 1.93327 1.88545 1.94036 1.87146 1.88002 2.14438 2.11825 2.02053 2.09895 2.03170 2.15082 1.94465 1.92377 1.94327 1.87687 1.88269 1.89030 1.93256 1.92753 1.93565 1.89553 1.88854 1.88257 2.12941 2.07462 2.07915 2.09858 2.07623 2.10837 2.05344 2.10784 2.12183 2.11355 2.08722 2.08241 2.18696 1.85855 2.23767 1.94382 1.93953 1.94621 1.87742 1.88346 1.87002 -0.33172 1.81829 -2.65841 -0.50840 1.64572 -2.48745 0.20861 -2.89105 2.53193 -0.56773 -1.84775 1.33577 1.41957 -1.78280 -0.02201 3.12046 1.32239 -2.80765 -0.78356 -0.72772 1.42543 -2.83367 0.03359 -3.12136 -3.09124 0.03699 -3.12129 0.02122 0.00398 -3.13670 1.18476 -3.00710 -0.98299 -0.92989 1.16144 -3.09764 -3.02300 -0.93167 1.09244 -1.26038 0.89234 2.92645 0.92784 3.08056 -1.16851 3.02765 -1.10281 0.93130 0.95669 -1.16674 3.09367 -1.12252 3.03724 1.01447 3.10224 0.97881 -1.04396 -0.94928 -3.08179 1.17149 -3.08522 1.06545 -0.96445 1.13031 -1.00220 -3.03210 -0.96734 1.13172 -3.10874 1.16426 -3.01986 -0.97714 -3.09483 -0.99577 1.04695 0.96207 -1.13612 3.10491 3.08699 0.98880 -1.05335 -1.16051 3.02448 0.98233 -3.11112 0.00371 -0.01350 3.10133 3.10779 -0.01479 0.01018 -3.11240 0.00602 3.14014 -3.10848 0.02564 0.00046 -3.13863 3.12292 -0.01617 3.13193 0.00408 -0.00227 -3.13012 -3.13599 -0.00741 0.00308 3.13167 2.16953 -0.98040 -1.94006 1.19320 0.11516 -3.03477 1.10918 -3.09174 -0.99352 -1.06046 1.02181 3.12003 -3.11126 -1.02899 1.06923 0.98667 3.08694 -1.11018 -3.11746 -1.01719 1.06888 -1.07187 1.02841 3.11448 -0.06470 -3.14120 3.08480 0.00830 -3.13909 0.00470 -0.00528 3.13851 -3.08613 0.05722 -0.00731 3.13604 0.00136 -3.14081 3.14075 -0.00143 0.00281 -3.12561 -3.14057 0.01419 0.00002 -3.14099 3.12832 -0.01269 -2.98088 1.20940 -0.87574 0.17441 -1.91849 2.27955</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="336">3.09191 3.08155 3.54176 3.54417 2.72638 2.68103 2.36089 2.83411 1.96516 2.67576 2.62453 1.93275 2.93701 2.93756 2.09221 2.92480 2.09585 2.08803 2.92550 2.08774 2.09597 2.92535 2.10063 2.09069 2.92627 2.09122 2.09657 2.09739 2.09195 2.65167 2.65526 2.66384 2.06904 2.65690 2.06733 2.68672 2.06266 2.69135 2.07214 2.89088 2.93147 2.93540 2.09088 2.67428 2.68039 2.65737 2.08964 2.08954 2.08804 2.08572 2.09008 2.09037 2.66614 2.07131 2.67548 2.07051 2.67990 2.86981 2.07184 2.08510 2.09135 2.08886 2.12771 1.96101 1.85238 1.80547 1.90597 1.78186 2.05893 2.01147 1.79030 1.97230 2.22744 2.05405 2.00159 1.99537 1.86748 1.85407 1.93788 1.90822 1.89684 1.95672 1.88017 1.90739 1.90100 1.94694 1.86829 1.96099 1.90458 1.87616 1.93446 1.90520 1.87982 1.94525 1.92352 1.91065 1.90934 1.92720 1.84534 1.94379 1.91101 1.91550 1.92418 1.91235 1.85492 1.94225 1.90161 1.92622 1.90311 1.92371 1.86505 2.06730 2.06756 2.14751 2.07520 2.09355 2.11411 2.05905 2.10667 2.11731 2.08500 2.10732 2.09085 2.10241 2.08649 2.09427 2.14105 2.04494 2.09712 1.95030 1.93313 1.88530 1.94039 1.87137 1.88003 2.14425 2.11839 2.02052 2.09880 2.03189 2.15080 1.94482 1.92367 1.94333 1.87677 1.88267 1.89027 1.93270 1.92754 1.93552 1.89551 1.88850 1.88260 2.12944 2.07467 2.07907 2.09867 2.07622 2.10830 2.05335 2.10785 2.12191 2.11357 2.08724 2.08237 2.18714 1.85859 2.23746 1.94381 1.93964 1.94628 1.87736 1.88342 1.86994 -0.33330 1.81737 -2.66003 -0.50936 1.64401 -2.48851 0.20785 -2.89172 2.53108 -0.56850 -1.84878 1.33483 1.42094 -1.78141 -0.02173 3.12061 1.32208 -2.80787 -0.78389 -0.72870 1.42453 -2.83468 0.03441 -3.12067 -3.09098 0.03713 -3.12196 0.02042 0.00384 -3.13697 1.18525 -3.00667 -0.98263 -0.92955 1.16172 -3.09743 -3.02229 -0.93102 1.09301 -1.26076 0.89204 2.92603 0.92760 3.08039 -1.16880 3.02711 -1.10329 0.93071 0.95639 -1.16703 3.09357 -1.12267 3.03710 1.01451 3.10210 0.97868 -1.04391 -0.94923 -3.08187 1.17153 -3.08520 1.06535 -0.96444 1.13026 -1.00238 -3.03217 -0.96709 1.13188 -3.10862 1.16454 -3.01968 -0.97699 -3.09472 -0.99575 1.04694 0.96196 -1.13613 3.10493 3.08697 0.98888 -1.05325 -1.16064 3.02446 0.98233 -3.11092 0.00370 -0.01339 3.10123 3.10771 -0.01488 0.01019 -3.11240 0.00588 3.14003 -3.10841 0.02574 0.00036 -3.13860 3.12283 -0.01613 3.13185 0.00414 -0.00238 -3.13009 -3.13580 -0.00734 0.00315 3.13161 2.17118 -0.97901 -1.93823 1.19476 0.11683 -3.03336 1.10873 -3.09226 -0.99410 -1.06098 1.02121 3.11938 -3.11176 -1.02957 1.06860 0.98634 3.08669 -1.11046 -3.11745 -1.01710 1.06894 -1.07194 1.02841 3.11445 -0.06516 3.14149 3.08459 0.00805 -3.13866 0.00519 -0.00509 3.13877 -3.08612 0.05728 -0.00728 3.13613 0.00146 -3.14071 3.14078 -0.00139 0.00306 -3.12550 -3.14038 0.01425 -0.00029 -3.14132 3.12815 -0.01287 -2.98042 1.20988 -0.87529 0.17473 -1.91816 2.27986</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000101 0.000020 0.009001 0.002016</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">-3.855786e-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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 20 21 21 22 23 23 23 24 24 24 25 25 26 26 27 27 28 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 3 6 14 22 29 29 8 42 19 29 54 9 10 31 11 32 33 12 34 35 13 36 37 13 38 39 40 41 15 16 17 43 18 44 19 45 19 46 21 23 24 47 22 25 26 48 49 50 51 52 53 28 55 27 56 28 30 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.6362 1.6308 1.8744 1.8751 1.4427 1.4187 1.2494 1.4998 1.0399 1.4159 1.3889 1.0228 1.5541 1.5544 1.1072 1.5477 1.1091 1.1049 1.5481 1.1048 1.1091 1.548 1.1116 1.1063 1.5485 1.1066 1.1094 1.1099 1.107 1.4032 1.4051 1.4096 1.0949 1.4059 1.094 1.4218 1.0915 1.4242 1.0965 1.5297 1.5513 1.5533 1.1065 1.4151 1.4184 1.4062 1.1057 1.1057 1.1049 1.1037 1.106 1.1061 1.4108 1.0961 1.4157 1.0957 1.4181 1.5186 1.0963 1.1034 1.1067 1.1053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="112">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 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">2 2 2 3 3 6 22 1 1 8 19 19 29 6 6 6 9 9 10 8 8 8 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 13 13 38 11 11 11 12 12 40 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 7 7 17 21 21 21 23 23 24 20 20 22 4 4 21 20 20 20 48 48 49 20 20 20 51 51 52 21 21 28 22 22 27 26 26 28 25 25 27 4 4 5 27 27 27 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">3 6 14 6 14 14 29 8 42 42 29 54 54 9 10 31 10 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 13 38 39 38 39 39 12 40 41 40 41 41 15 16 16 17 43 43 18 44 44 19 45 45 19 46 46 17 18 18 23 24 47 24 47 47 22 25 25 21 26 26 48 49 50 49 50 50 51 52 53 52 53 53 28 55 55 27 56 56 28 30 30 27 57 57 5 7 7 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">121.9132 112.3371 106.1432 103.4543 109.1929 102.102 117.959 115.2202 102.5706 112.9906 127.6341 117.6835 114.6762 114.3223 106.9937 106.2192 111.0337 109.3399 108.6934 112.1029 107.7359 109.2842 108.9213 111.5506 107.045 112.3521 109.1263 107.506 110.8346 109.1541 107.706 111.4474 110.2105 109.4724 109.4007 110.4158 105.7385 111.3646 109.4938 109.7512 110.2448 109.5727 106.2839 111.2825 108.9577 110.3603 109.0427 110.2167 106.8612 118.4521 118.4677 123.0337 118.9062 119.9489 121.1267 117.9809 120.7003 121.3097 119.4626 120.7376 119.7985 120.4619 119.5475 119.9905 122.6845 117.161 120.1501 111.7252 110.7681 108.0284 111.1745 107.2267 107.7171 122.8639 121.3666 115.768 120.2611 116.408 123.233 111.4201 110.2238 111.3409 107.5367 107.8702 108.3061 110.7274 110.4392 110.9049 108.606 108.2051 107.8632 122.0064 118.8671 119.1264 120.24 118.9592 120.8007 117.6534 120.7704 121.5717 121.0977 119.5889 119.3133 125.3038 106.487 128.2091 111.3729 111.127 111.5098 107.5682 107.9142 107.1445</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="161">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">2 2 3 3 14 14 2 2 3 3 6 6 29 29 22 22 1 1 1 42 42 42 29 29 54 54 19 19 54 54 6 6 6 10 10 10 31 31 31 6 6 6 9 9 9 31 31 31 8 8 8 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 1 1 16 16 1 1 15 15 14 14 43 43 14 14 44 44 15 15 45 45 16 16 46 46 23 23 24 24 47 47 21 21 21 24 24 24 47 47 47 21 21 21 23 23 23 47 47 47 20 20 25 25 20 20 22 22 4 4 21 21 21 21 55 55 22 22 56 56 26 26 30 30 26 26 26 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="161">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.31821"
                                 y3="1.207164"
                                 z3="0.218875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.491929"
                                 y3="1.244127"
                                 z3="1.660717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.945863"
                                 y3="2.211125"
                                 z3="-0.621957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.689584"
                                 y3="0.717602"
                                 z3="-0.899275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.456871"
                                 y3="0.260605"
                                 z3="0.99939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.91811"
                                 y3="-0.288448"
                                 z3="-0.376306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.481774"
                                 y3="0.973479"
                                 z3="-1.030728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.126987"
                                 y3="-1.421472"
                                 z3="0.569645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.318946"
                                 y3="-1.202698"
                                 z3="1.527471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.305044"
                                 y3="-2.725001"
                                 z3="-0.241984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.671904"
                                 y3="-1.282454"
                                 z3="0.814822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.669596"
                                 y3="-2.814291"
                                 z3="-0.936832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.823613"
                                 y3="-2.605885"
                                 z3="0.05273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.630592"
                                 y3="1.136289"
                                 z3="-0.126371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.723385"
                                 y3="0.776162"
                                 z3="0.877149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.165131"
                                 y3="1.450331"
                                 z3="-1.408549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.358031"
                                 y3="0.711436"
                                 z3="0.609732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.804779"
                                 y3="1.395333"
                                 z3="-1.701263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.10168"
                                 y3="1.01985"
                                 z3="-0.68394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.506968"
                                 y3="-2.050021"
                                 z3="-0.602707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.369386"
                                 y3="-0.889311"
                                 z3="-0.154777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.91827"
                                 y3="0.435479"
                                 z3="-0.247623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.31124"
                                 y3="-3.080051"
                                 z3="-1.403937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.83743"
                                 y3="-2.686762"
                                 z3="0.620895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.646691"
                                 y3="-1.0709"
                                 z3="0.397642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.654414"
                                 y3="1.544195"
                                 z3="0.169082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.932541"
                                 y3="1.329409"
                                 z3="0.706624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.417342"
                                 y3="0.014996"
                                 z3="0.817842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.518478"
                                 y3="0.607775"
                                 z3="-0.152482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.750544"
                                 y3="2.490589"
                                 z3="1.164662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.192017"
                                 y3="-1.513319"
                                 z3="1.186348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.274157"
                                 y3="-1.963993"
                                 z3="2.329698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.213254"
                                 y3="-0.225657"
                                 z3="2.048046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.495578"
                                 y3="-2.808571"
                                 z3="-0.992873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.180143"
                                 y3="-3.584596"
                                 z3="0.444245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.786703"
                                 y3="-0.428852"
                                 z3="0.119732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.488755"
                                 y3="-1.176859"
                                 z3="1.554235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.770721"
                                 y3="-3.799221"
                                 z3="-1.430934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.730129"
                                 y3="-2.063431"
                                 z3="-1.747963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.857494"
                                 y3="-3.447853"
                                 z3="0.770592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.789711"
                                 y3="-2.62366"
                                 z3="-0.484982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.678314"
                                 y3="-0.228192"
                                 z3="-1.069593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.086027"
                                 y3="0.551527"
                                 z3="1.888978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.872606"
                                 y3="1.751853"
                                 z3="-2.190522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.344938"
                                 y3="0.428833"
                                 z3="1.401196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.455773"
                                 y3="1.642949"
                                 z3="-2.700799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.702955"
                                 y3="-1.650747"
                                 z3="-1.27711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.046627"
                                 y3="-3.603172"
                                 z3="-0.783285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.65176"
                                 y3="-3.842605"
                                 z3="-1.833206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.852886"
                                 y3="-2.606053"
                                 z3="-2.230442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.259743"
                                 y3="-1.939517"
                                 z3="1.186855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.151248"
                                 y3="-3.48776"
                                 z3="0.329879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.571691"
                                 y3="-3.113936"
                                 z3="1.31194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.746651"
                                 y3="1.236844"
                                 z3="-1.987933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.041957"
                                 y3="-2.082305"
                                 z3="0.502604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.240196"
                                 y3="2.544888"
                                 z3="0.073292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.404495"
                                 y3="-0.16202"
                                 z3="1.241728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="8.784365"
                                 y3="2.213639"
                                 z3="1.409474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="7.316142"
                                 y3="2.944654"
                                 z3="2.068688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="7.801535"
                                 y3="3.278979"
                                 z3="0.399967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a42" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a54" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                           <bond atomRefs2="a30 a60" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                        </bondArray>
                        <formula concise="C23H30N2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.3220999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H30N2O4S/c1-16(2)21-14-9-17(3)15-22(21)29-23(26)24-18-10-12-20(13-11-18)30(27,28)25-19-7-5-4-6-8-19/h9-16,19,24-25H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,30,13,11,12,9,10,28,17,18,15,16,25,26,20,27,19,8,14,21,22,29,7,6,5,2,3,4,1/E:(1,2)(5,6)(7,8)(10,11)(12,13)(27,28)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:60SO1O1OO1NNCCCCCCC3C3C3C3C3C3CC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s8;s9;s10;s11s12;s1;s14;s14;s15;s16;s7s17s18;;s20;s4s21;s20;s20;s21;s22;s26;s25s27;s4s5s7;s27;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s15;s16;s17;s18;s20;s23;s23;s23;s24;s24;s24;s7;s25;s26;s28;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">0.3378229 0.0457348 0.0427001</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-14.06353 -14.00533 -10.07180 -9.98032 -9.96603 -9.93844 -9.93810 -9.93485 -9.93135 -9.93086 -9.91990 -9.91805 -9.91512 -9.91034 -9.90765 -9.90611 -9.90406 -9.89430 -9.89318 -9.89236 -9.88695 -9.88499 -9.88245 -9.87921 -9.87428 -7.92622 -5.94612 -5.94332 -5.94160 -1.08452 -1.05317 -0.97622 -0.96043 -0.89208 -0.84289 -0.81195 -0.79616 -0.74996 -0.74234 -0.73324 -0.70833 -0.69734 -0.68891 -0.67172 -0.66856 -0.64340 -0.62706 -0.61722 -0.60114 -0.58939 -0.56260 -0.56015 -0.54864 -0.54613 -0.53657 -0.52294 -0.52037 -0.50401 -0.48834 -0.48512 -0.45774 -0.45333 -0.44488 -0.43781 -0.43064 -0.42504 -0.42216 -0.41750 -0.41329 -0.40082 -0.39572 -0.39378 -0.39258 -0.39087 -0.38664 -0.38555 -0.38408 -0.37722 -0.37240 -0.36841 -0.35978 -0.34955 -0.34625 -0.34015 -0.33948 -0.33370 -0.33144 -0.33069 -0.32667 -0.32014 -0.31282 -0.30890 -0.30146 -0.29659 -0.29371 -0.28666 -0.28337 -0.27458 -0.27300 -0.27049 -0.26494 -0.26079 -0.25724 -0.25292 -0.25029 -0.24660 -0.22973 -0.22630 -0.21476 -0.20119</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="253">-0.07420 -0.05899 -0.04371 -0.03440 -0.01724 0.01121 0.04084 0.04868 0.05864 0.06363 0.07404 0.07632 0.08354 0.08687 0.09482 0.09637 0.10154 0.10545 0.10739 0.11013 0.11325 0.11718 0.12099 0.12191 0.12789 0.12930 0.13399 0.13982 0.14510 0.14638 0.15093 0.15199 0.15347 0.15646 0.16458 0.16649 0.16927 0.17639 0.17749 0.18032 0.18127 0.18465 0.18850 0.19199 0.19508 0.19562 0.19975 0.20714 0.20894 0.21402 0.21572 0.21700 0.21867 0.22024 0.22445 0.23472 0.24134 0.24157 0.24471 0.24777 0.25234 0.25506 0.25568 0.26138 0.27148 0.27451 0.27934 0.28398 0.28853 0.29209 0.29713 0.29975 0.30419 0.30554 0.31435 0.31773 0.32032 0.32386 0.32700 0.33073 0.33454 0.34144 0.34462 0.34730 0.35321 0.35606 0.36213 0.36860 0.37202 0.37624 0.37931 0.38457 0.38576 0.38936 0.39186 0.39775 0.40105 0.40349 0.41291 0.41449 0.41625 0.42115 0.42491 0.43303 0.43769 0.44330 0.44758 0.45100 0.45574 0.45895 0.47326 0.47440 0.47552 0.47990 0.48859 0.49528 0.49813 0.50449 0.51157 0.51786 0.52309 0.53253 0.54597 0.54999 0.56610 0.57185 0.57686 0.59125 0.59761 0.60624 0.61777 0.62258 0.63039 0.63754 0.64149 0.64691 0.65047 0.66696 0.67892 0.68717 0.69911 0.70583 0.71913 0.73120 0.73802 0.74054 0.76633 0.77565 0.78799 0.79412 0.79836 0.81434 0.82834 0.83528 0.84772 0.86407 0.87038 0.87679 0.88688 0.89342 0.89769 0.91241 0.91536 0.92505 0.92727 0.93837 0.95012 0.95832 0.96456 0.97839 0.98694 0.99569 0.99826 1.00710 1.00977 1.01697 1.03523 1.04709 1.05007 1.06833 1.07098 1.07851 1.09071 1.09639 1.10015 1.10563 1.10998 1.12190 1.12692 1.13354 1.13996 1.15869 1.17600 1.17748 1.18491 1.19009 1.19389 1.20879 1.22517 1.23361 1.24648 1.24978 1.28143 1.29822 1.31997 1.32895 1.34982 1.37411 1.39073 1.40850 1.42378 1.43690 1.46807 1.47122 1.49234 1.54124 1.66621 1.73260 1.75620 5.07829 5.11122 5.23891 7.45927 22.27775 22.33159 22.38445 22.46293 22.53559 22.54496 22.55465 22.57329 22.58858 22.59526 22.60732 22.62319 22.64267 22.64862 22.67008 22.67785 22.68458 22.69194 22.69754 22.71128 22.72065 22.77847 22.81009 31.48237 31.49667 41.53603 41.54225 41.54570 41.54952 191.73154</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="368">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string"
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                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="0.305011">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.565469"
                                 y3="1.361719"
                                 z3="1.936105">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.076595"
                                 y3="2.502116"
                                 z3="-0.632123">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.727571"
                                 y3="0.695529"
                                 z3="-0.917627">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.526125"
                                 y3="0.271658"
                                 z3="1.082223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.142701"
                                 y3="-0.24574"
                                 z3="-0.431324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.489642"
                                 y3="0.920633"
                                 z3="-0.952755">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.288804"
                                 y3="-1.38986"
                                 z3="0.527391">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.492367"
                                 y3="-1.258743"
                                 z3="1.501818">
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                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.399342"
                                 y3="-2.685236"
                                 z3="-0.32463">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.850518"
                                 y3="-1.369665"
                                 z3="0.768014">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.761665"
                                 y3="-2.797478"
                                 z3="-1.051309">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.942863"
                                 y3="-2.675963"
                                 z3="-0.057428">
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.612456"
                                 y3="1.159247"
                                 z3="-0.074817">
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.738526"
                                 y3="0.838217"
                                 z3="0.9750">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.174816"
                                 y3="1.40985"
                                 z3="-1.386287">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.357656"
                                 y3="0.745087"
                                 z3="0.707707">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.796822"
                                 y3="1.320395"
                                 z3="-1.650243">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.117092"
                                 y3="0.984482"
                                 z3="-0.610899">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.591783"
                                 y3="-2.116387"
                                 z3="-0.482996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.440789"
                                 y3="-0.900887"
                                 z3="-0.106407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.997136"
                                 y3="0.430923"
                                 z3="-0.285501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.33832"
                                 y3="-3.055911"
                                 z3="-1.466115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.133943"
                                 y3="-2.883455"
                                 z3="0.787723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.732779"
                                 y3="-1.049565"
                                 z3="0.459694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.771121"
                                 y3="1.55375"
                                 z3="0.057442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.059502"
                                 y3="1.386758"
                                 z3="0.62002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.525998"
                                 y3="0.061777"
                                 z3="0.814718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.555695"
                                 y3="0.594747"
                                 z3="-0.124306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.897238"
                                 y3="2.590567"
                                 z3="1.013924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.347887"
                                 y3="-1.427396"
                                 z3="1.109798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.416768"
                                 y3="-2.079032"
                                 z3="2.244417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.40868"
                                 y3="-0.308451"
                                 z3="2.059296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.564646"
                                 y3="-2.715204"
                                 z3="-1.047737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.281354"
                                 y3="-3.547726"
                                 z3="0.362679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.995973"
                                 y3="-0.496766"
                                 z3="0.095335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.673447"
                                 y3="-1.320372"
                                 z3="1.505815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.813592"
                                 y3="-3.761771"
                                 z3="-1.59173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.841713"
                                 y3="-2.003955"
                                 z3="-1.822523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.923532"
                                 y3="-3.54259"
                                 z3="0.635694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.906234"
                                 y3="-2.720877"
                                 z3="-0.600864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.051057"
                                 y3="0.07349"
                                 z3="-0.824189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.13052"
                                 y3="0.689613"
                                 z3="1.986474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.887192"
                                 y3="1.683685"
                                 z3="-2.170085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.3490"
                                 y3="0.498586"
                                 z3="1.502247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.426812"
                                 y3="1.513631"
                                 z3="-2.664192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.684685"
                                 y3="-1.752957"
                                 z3="-1.002043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.246145"
                                 y3="-3.485445"
                                 z3="-1.003475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.684735"
                                 y3="-3.897507"
                                 z3="-1.761276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.646015"
                                 y3="-2.518086"
                                 z3="-2.380914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.582482"
                                 y3="-2.214248"
                                 z3="1.470475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.474827"
                                 y3="-3.727889"
                                 z3="0.512611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.002747"
                                 y3="-3.295358"
                                 z3="1.334562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.751008"
                                 y3="1.150665"
                                 z3="-1.91447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.125681"
                                 y3="-2.059592"
                                 z3="0.623553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.360199"
                                 y3="2.554457"
                                 z3="-0.116294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.519725"
                                 y3="-0.099028"
                                 z3="1.249031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="8.926275"
                                 y3="2.294591"
                                 z3="1.280144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="7.462206"
                                 y3="3.110218"
                                 z3="1.888796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="7.957274"
                                 y3="3.328588"
                                 z3="0.193249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a42" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a54" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                           <bond atomRefs2="a30 a60" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                        </bondArray>
                        <formula concise="C23H30N2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.3220999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H30N2O4S/c1-16(2)21-14-9-17(3)15-22(21)29-23(26)24-18-10-12-20(13-11-18)30(27,28)25-19-7-5-4-6-8-19/h9-16,19,24-25H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,30,13,11,12,9,10,28,17,18,15,16,25,26,20,27,19,8,14,21,22,29,7,6,5,2,3,4,1/E:(1,2)(5,6)(7,8)(10,11)(12,13)(27,28)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:60SO1O1OO1NNCCCCCCC3C3C3C3C3C3CC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s8;s9;s10;s11s12;s1;s14;s14;s15;s16;s7s17s18;;s20;s4s21;s20;s20;s21;s22;s26;s25s27;s4s5s7;s27;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s15;s16;s17;s18;s20;s23;s23;s23;s24;s24;s24;s7;s25;s26;s28;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">0.3194952 0.0439369 0.0409467</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= 340 340 340 340 340 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 29890 NPrTT= 150050 LenC2= 20609 LenP2D= 60556.</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= 368 RedAO= T EigKep= 5.22D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 339 339 339 339 339 MxSgAt= 60 MxSgA2= 60.</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">-1699.98799708933</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1699.95657085119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.031426238138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.63427634742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.677705496231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.63879921870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004522871283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.86635456551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.227555346803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.92384607883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057491513320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.92812741191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004281333081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.92902683880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000899426896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.92908548752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058648719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.92908927786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003790336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.92901436808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000074909778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.92904309701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028728926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.92903749055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005606452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.92904371302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006222467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.92904392368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000210659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.92904392597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.92904392626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.92904392628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.92904392626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1700.92904393</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.695615092914e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.985756715819e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.587073894596e+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=      429358 IEndB=      429358 NGot=   402653184 MDV=   402376259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402376259 LenY=   402240394</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">1.61187615e+00 -1.24248621e+00 -1.16485676e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039223321 -0.089981458 -0.053114145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016567859 0.006545250 0.177668328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.075086100 0.126439455 -0.104893411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001932015 0.003136449 -0.012107217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006192901 -0.017094482 0.063224234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018675418 -0.046639707 -0.011461866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005751917 -0.001985711 0.010286584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014642123 -0.001251836 0.007847021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000238720 0.007974464 0.012094199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009388481 -0.002272967 -0.002664719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006169052 0.000904206 0.002782320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001799046 -0.004610547 -0.004037007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008181436 -0.001622222 -0.002666443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057185301 -0.002743944 -0.008356744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007296855 -0.004126211 0.012460776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010110685 0.004122506 -0.013609202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006412034 -0.002595436 0.009308589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000839654 -0.000467406 0.003937949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019463700 0.000018628 -0.010006638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006410609 0.003043748 -0.008637218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003410235 -0.000010792 -0.003344806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000562697 0.004416714 -0.002824363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000537132 -0.001858334 -0.004215181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008094757 0.001176774 0.007169146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001345535 -0.008545529 0.001539636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002389967 -0.004763816 0.000374314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004014134 0.003433182 0.002239243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004155576 -0.000823715 0.001969266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009989440 0.021305086 -0.068378111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007037238 0.010425255 0.004496376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006848300 0.001577390 -0.005697336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009126 -0.003723706 -0.000647142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001443623 -0.004226614 -0.003563027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000697417 0.001303803 0.001078953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001797330 0.000163963 0.001914812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000141705 0.001201451 -0.002118816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000190572 0.000466513 0.000301148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000728523 -0.000131969 -0.000831669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001125567 0.001915581 -0.001656499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001639462 -0.000839398 0.001545155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001227633 -0.000318250 -0.000910276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005189108 0.010291314 0.000193964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000667616 0.001183045 -0.001889662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000533321 -0.000006026 0.001602297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001911699 0.001165653 -0.003513729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002668854 0.001104739 -0.004746441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006480046 -0.003354052 0.005738312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004096004 -0.002835932 0.004492711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004522805 -0.004498882 -0.001595119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002939768 0.002634024 -0.004750595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000713029 0.000765229 0.000630812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004430333 -0.006206266 -0.003234931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006679229 -0.002813388 0.002813870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001636056 -0.001899626 0.006078795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001472097 -0.002697903 -0.000034640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001852147 0.004418371 -0.001387788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004709463 0.000349655 0.001680731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003058091 -0.002562890 0.000764661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001192511 0.002661081 0.003161936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000413171 0.003365488 -0.002501392</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.177668328</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023123667</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00613999301</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00617081392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030820911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00617090260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00646417170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000293269104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00648398414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019812435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00645006053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033923612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00648598259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035922062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00648814509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002162496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00648814969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00648815112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00648815131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00648815137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1701.00648815</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.693435553565e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.842578364069e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.517125406503e+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=      429358 IEndB=      429358 NGot=   402653184 MDV=   402376259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402376259 LenY=   402240394</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">
                  <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="368">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
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         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="cc:jobdatetime.end">
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                  <module cmlx:templateRef="l601.mullik">
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                        x3="7.12568082"
                        y3="-2.05959225"
                        z3="0.62355288"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.36019934"
                        y3="2.55445742"
                        z3="-0.11629429"/>
                  <atom elementType="H"
                        id="a57"
                        x3="8.51972544"
                        y3="-0.09902763"
                        z3="1.24903075"/>
                  <atom elementType="H"
                        id="a58"
                        x3="8.926275"
                        y3="2.2945913"
                        z3="1.28014429"/>
                  <atom elementType="H"
                        id="a59"
                        x3="7.46220642"
                        y3="3.11021777"
                        z3="1.88879623"/>
                  <atom elementType="H"
                        id="a60"
                        x3="7.95727382"
                        y3="3.3285882"
                        z3="0.19324889"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
                  <bond atomRefs2="a30 a60" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.3220999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H30N2O4S/c1-16(2)21-14-9-17(3)15-22(21)29-23(26)24-18-10-12-20(13-11-18)30(27,28)25-19-7-5-4-6-8-19/h9-16,19,24-25H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,30,13,11,12,9,10,28,17,18,15,16,25,26,20,27,19,8,14,21,22,29,7,6,5,2,3,4,1/E:(1,2)(5,6)(7,8)(10,11)(12,13)(27,28)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:60SO1O1OO1NNCCCCCCC3C3C3C3C3C3CC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s8;s9;s10;s11s12;s1;s14;s14;s15;s16;s7s17s18;;s20;s4s21;s20;s20;s21;s22;s26;s25s27;s4s5s7;s27;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s15;s16;s17;s18;s20;s23;s23;s23;s24;s24;s24;s7;s25;s26;s28;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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270127</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H30N2O4S)]</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="-4.44083"
                        y3="1.32866"
                        z3="0.30501"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.56547"
                        y3="1.36172"
                        z3="1.93611"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.0766"
                        y3="2.50212"
                        z3="-0.63212"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.72757"
                        y3="0.69553"
                        z3="-0.91763"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.52613"
                        y3="0.27166"
                        z3="1.08222"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.1427"
                        y3="-0.24574"
                        z3="-0.43132"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.48964"
                        y3="0.92063"
                        z3="-0.95276"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.2888"
                        y3="-1.38986"
                        z3="0.52739"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.49237"
                        y3="-1.25874"
                        z3="1.50182"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.39934"
                        y3="-2.68524"
                        z3="-0.32463"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-7.85052"
                        y3="-1.36967"
                        z3="0.76801"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.76167"
                        y3="-2.79748"
                        z3="-1.05131"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.94286"
                        y3="-2.67596"
                        z3="-0.05743"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.61246"
                        y3="1.15925"
                        z3="-0.07482"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.73853"
                        y3="0.83822"
                        z3="0.9750"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.17482"
                        y3="1.40985"
                        z3="-1.38629"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.35766"
                        y3="0.74509"
                        z3="0.70771"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.79682"
                        y3="1.32039"
                        z3="-1.65024"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.11709"
                        y3="0.98448"
                        z3="-0.6109"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.59178"
                        y3="-2.11639"
                        z3="-0.4830"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.44079"
                        y3="-0.90089"
                        z3="-0.10641"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.99714"
                        y3="0.43092"
                        z3="-0.2855"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.33832"
                        y3="-3.05591"
                        z3="-1.46612"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.13394"
                        y3="-2.88346"
                        z3="0.78772"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.73278"
                        y3="-1.04957"
                        z3="0.45969"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.77112"
                        y3="1.55375"
                        z3="0.05744"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.0595"
                        y3="1.38676"
                        z3="0.62002"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.5260"
                        y3="0.06178"
                        z3="0.81472"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.5557"
                        y3="0.59475"
                        z3="-0.12431"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.89724"
                        y3="2.59057"
                        z3="1.01392"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.34789"
                        y3="-1.4274"
                        z3="1.1098"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.41677"
                        y3="-2.07903"
                        z3="2.24442"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.40868"
                        y3="-0.30845"
                        z3="2.0593"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.56465"
                        y3="-2.7152"
                        z3="-1.04774"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.28135"
                        y3="-3.54773"
                        z3="0.36268"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.99597"
                        y3="-0.49677"
                        z3="0.09534"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.67345"
                        y3="-1.32037"
                        z3="1.50582"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.81359"
                        y3="-3.76177"
                        z3="-1.59173"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.84171"
                        y3="-2.00395"
                        z3="-1.82252"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.92353"
                        y3="-3.54259"
                        z3="0.63569"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.90623"
                        y3="-2.72088"
                        z3="-0.60086"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.05106"
                        y3="0.07349"
                        z3="-0.82419"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.13052"
                        y3="0.68961"
                        z3="1.98647"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.88719"
                        y3="1.68369"
                        z3="-2.17009"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.3490"
                        y3="0.49859"
                        z3="1.50225"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.42681"
                        y3="1.51363"
                        z3="-2.66419"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.68468"
                        y3="-1.75296"
                        z3="-1.00204"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.24615"
                        y3="-3.48545"
                        z3="-1.00347"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.68473"
                        y3="-3.89751"
                        z3="-1.76128"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.64602"
                        y3="-2.51809"
                        z3="-2.38091"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.58248"
                        y3="-2.21425"
                        z3="1.47048"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.47483"
                        y3="-3.72789"
                        z3="0.51261"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.00275"
                        y3="-3.29536"
                        z3="1.33456"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.75101"
                        y3="1.15067"
                        z3="-1.91447"/>
                  <atom elementType="H"
                        id="a55"
                        x3="7.12568"
                        y3="-2.05959"
                        z3="0.62355"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.3602"
                        y3="2.55446"
                        z3="-0.11629"/>
                  <atom elementType="H"
                        id="a57"
                        x3="8.51973"
                        y3="-0.09903"
                        z3="1.24903"/>
                  <atom elementType="H"
                        id="a58"
                        x3="8.92628"
                        y3="2.29459"
                        z3="1.28014"/>
                  <atom elementType="H"
                        id="a59"
                        x3="7.46221"
                        y3="3.11022"
                        z3="1.8888"/>
                  <atom elementType="H"
                        id="a60"
                        x3="7.95727"
                        y3="3.32859"
                        z3="0.19325"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
                  <bond atomRefs2="a30 a60" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
               </bondArray>
               <formula concise="C23H30N2O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.3220999999997</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/C23H30N2O4S/c1-16(2)21-14-9-17(3)15-22(21)29-23(26)24-18-10-12-20(13-11-18)30(27,28)25-19-7-5-4-6-8-19/h9-16,19,24-25H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,30,13,11,12,9,10,28,17,18,15,16,25,26,20,27,19,8,14,21,22,29,7,6,5,2,3,4,1/E:(1,2)(5,6)(7,8)(10,11)(12,13)(27,28)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:60SO1O1OO1NNCCCCCCC3C3C3C3C3C3CC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s8;s9;s10;s11s12;s1;s14;s14;s15;s16;s7s17s18;;s20;s4s21;s20;s20;s21;s22;s26;s25s27;s4s5s7;s27;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s15;s16;s17;s18;s20;s23;s23;s23;s24;s24;s24;s7;s25;s26;s28;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-8912.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=000270127-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">000270127</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="60">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000322 0.000077 0.064548 0.022212</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">-4.378140e-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">2931.0109210826</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">852</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">115</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">C23H30N2O4S</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="-4.173412"
                                 y3="-1.674572"
                                 z3="-0.108341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.300544"
                                 y3="-1.845181"
                                 z3="-1.730631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.737468"
                                 y3="-2.803882"
                                 z3="0.92409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.948026"
                                 y3="-0.476827"
                                 z3="0.998984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.718381"
                                 y3="-0.284181"
                                 z3="-1.019282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.96322"
                                 y3="-0.089278"
                                 z3="0.505327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.727005"
                                 y3="-0.826749"
                                 z3="1.068634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.178074"
                                 y3="0.964139"
                                 z3="-0.540446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.374776"
                                 y3="0.686445"
                                 z3="-1.492315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.361056"
                                 y3="2.31504"
                                 z3="0.206376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.734988"
                                 y3="0.777435"
                                 z3="-0.759586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.725529"
                                 y3="2.406533"
                                 z3="0.931928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.900515"
                                 y3="2.138124"
                                 z3="-0.040264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.356851"
                                 y3="-1.370417"
                                 z3="0.243127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.505965"
                                 y3="-1.084702"
                                 z3="-0.835432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.901714"
                                 y3="-1.489666"
                                 z3="1.567104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.132057"
                                 y3="-0.891206"
                                 z3="-0.586719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.530474"
                                 y3="-1.30026"
                                 z3="1.812805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.359496"
                                 y3="-0.996596"
                                 z3="0.743201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.646653"
                                 y3="2.336323"
                                 z3="0.335097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.563579"
                                 y3="1.145436"
                                 z3="0.050305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.198334"
                                 y3="-0.191075"
                                 z3="0.338324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.34029"
                                 y3="3.392895"
                                 z3="1.234579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.141545"
                                 y3="2.971622"
                                 z3="-0.98929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.843176"
                                 y3="1.322399"
                                 z3="-0.535466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.035092"
                                 y3="-1.291363"
                                 z3="0.080241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.310036"
                                 y3="-1.096101"
                                 z3="-0.503452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.698436"
                                 y3="0.23368"
                                 z3="-0.80665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.770037"
                                 y3="-0.507434"
                                 z3="0.208913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="8.214984"
                                 y3="-2.277388"
                                 z3="-0.806351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.242566"
                                 y3="1.009002"
                                 z3="-1.130991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.348929"
                                 y3="1.447657"
                                 z3="-2.298498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.237757"
                                 y3="-0.299023"
                                 z3="-1.972854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.527452"
                                 y3="2.450746"
                                 z3="0.918547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.295179"
                                 y3="3.12511"
                                 z3="-0.548377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.827723"
                                 y3="-0.045744"
                                 z3="-0.018382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.555766"
                                 y3="0.621999"
                                 z3="-1.484951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.8317"
                                 y3="3.406396"
                                 z3="1.394113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.757287"
                                 y3="1.673992"
                                 z3="1.764534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.933385"
                                 y3="2.946171"
                                 z3="-0.800405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.863326"
                                 y3="2.170899"
                                 z3="0.505028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.85044"
                                 y3="-0.42776"
                                 z3="0.929157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.908774"
                                 y3="-1.04032"
                                 z3="-1.852583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.594806"
                                 y3="-1.740414"
                                 z3="2.37553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.556878"
                                 y3="-0.668848"
                                 z3="-1.40363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.14702"
                                 y3="-1.390123"
                                 z3="2.836146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.763607"
                                 y3="1.964027"
                                 z3="0.888218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.220392"
                                 y3="3.835529"
                                 z3="0.732407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.639886"
                                 y3="4.216422"
                                 z3="1.46656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.681216"
                                 y3="2.948602"
                                 z3="2.187029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.627847"
                                 y3="2.219311"
                                 z3="-1.612378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.435399"
                                 y3="3.79605"
                                 z3="-0.777478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.983475"
                                 y3="3.387728"
                                 z3="-1.573694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.003982"
                                 y3="-0.963658"
                                 z3="2.043653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.17644"
                                 y3="2.336993"
                                 z3="-0.782263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.683327"
                                 y3="-2.296929"
                                 z3="0.336274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.679944"
                                 y3="0.416101"
                                 z3="-1.2598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="9.224388"
                                 y3="-1.944969"
                                 z3="-1.102988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="7.80831"
                                 y3="-2.88955"
                                 z3="-1.633735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="8.319999"
                                 y3="-2.942681"
                                 z3="0.070087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a42" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a54" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a30 a59" order="S"/>
                           <bond atomRefs2="a30 a60" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                        </bondArray>
                        <formula concise="C23H30N2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.3220999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H30N2O4S/c1-16(2)21-14-9-17(3)15-22(21)29-23(26)24-18-10-12-20(13-11-18)30(27,28)25-19-7-5-4-6-8-19/h9-16,19,24-25H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,30,13,11,12,9,10,28,17,18,15,16,25,26,20,27,19,8,14,21,22,29,7,6,5,2,3,4,1/E:(1,2)(5,6)(7,8)(10,11)(12,13)(27,28)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:60SO1O1OO1NNCCCCCCC3C3C3C3C3C3CC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s8;s9;s10;s11s12;s1;s14;s14;s15;s16;s7s17s18;;s20;s4s21;s20;s20;s21;s22;s26;s25s27;s4s5s7;s27;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s15;s16;s17;s18;s20;s23;s23;s23;s24;s24;s24;s7;s25;s26;s28;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">0.3194952 0.0439369 0.0409467</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= 29890 NPrTT= 150050 LenC2= 20609 LenP2D= 60556.</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= 368 RedAO= T EigKep= 5.22D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 338 338 338 338 339 MxSgAt= 60 MxSgA2= 60.</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">-1700.02743457660</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1699.55447288518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.472961691418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.05708124688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.502608361700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1699.31886407639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.738217170485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.88189395056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.563029874161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.65504140304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.226852547520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.90559465601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250553252978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00156276738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095968111371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00533978575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003777018366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00636742651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001027640758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00641797877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050552265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00642290739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004928619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00643680133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013893938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00646405650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027255165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00643924644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024810051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00646521002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025963572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00646672641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001516397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00646674730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00646674795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00646674808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00646674831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00646674819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000117</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">-1701.00646675</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">1.693435421196e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.842578160894e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.517125351868e+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=      429970 IEndB=      429970 NGot=   402653184 MDV=   402375647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402375647 LenY=   402239782</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=1111111111</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= 402652212 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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</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= 770000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 2.91D-14 1.00D-09 XBig12= 6.50D+02 9.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.91D-14 1.00D-09 XBig12= 3.22D+02 3.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.91D-14 1.00D-09 XBig12= 7.94D-01 9.56D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.91D-14 1.00D-09 XBig12= 3.98D-04 1.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">122 vectors produced by pass 4 Test12= 2.91D-14 1.00D-09 XBig12= 6.21D-08 2.22D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.91D-14 1.00D-09 XBig12= 5.32D-12 3.68D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.91D-14 1.00D-09 XBig12= 2.33D-15 5.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.75D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 863 with 183 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 319.37 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">446.774 -10.505 274.529 -13.543 -6.057 236.793</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">641.651 17.571 500.517 -49.192 -35.813 539.598</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">PT8490S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T12:11:34.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-88.29609 -18.82171 -18.77305 -18.76076 -18.75960 -14.06990 -14.02927 -10.07250 -9.98648 -9.97084 -9.95774 -9.94317 -9.94120 -9.93821 -9.93724 -9.92749 -9.92353 -9.92045 -9.91318 -9.91164 -9.91013 -9.90864 -9.89946 -9.89758 -9.89580 -9.89458 -9.89324 -9.89040 -9.88715 -9.88068 -7.88706 -5.90685 -5.90533 -5.90421 -1.03203 -0.96945 -0.95599 -0.89790 -0.87465 -0.83255 -0.80795 -0.78979 -0.74289 -0.73636 -0.72533 -0.70905 -0.69108 -0.68344 -0.67289 -0.66759 -0.64084 -0.62526 -0.61409 -0.60373 -0.59010 -0.56006 -0.55771 -0.55134 -0.55054 -0.53871 -0.52184 -0.50961 -0.49791 -0.48637 -0.47530 -0.45413 -0.45139 -0.44096 -0.43512 -0.42614 -0.42022 -0.41968 -0.41687 -0.41419 -0.40350 -0.39747 -0.39351 -0.39232 -0.39052 -0.38545 -0.38359 -0.38158 -0.37364 -0.37057 -0.36580 -0.35759 -0.34903 -0.34737 -0.33966 -0.33914 -0.33618 -0.33495 -0.33403 -0.33315 -0.32028 -0.31108 -0.30860 -0.30496 -0.29564 -0.29431 -0.28595 -0.28062 -0.27258 -0.27055 -0.26954 -0.25764 -0.25407 -0.25331 -0.24359 -0.23714 -0.23344 -0.22879 -0.22562 -0.21552 -0.21165</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="253">-0.08511 -0.07824 -0.06493 -0.04623 -0.03869 -0.03150 -0.00404 0.00141 0.01512 0.04092 0.05192 0.05595 0.07888 0.08120 0.08408 0.08707 0.09604 0.09761 0.10276 0.10309 0.10601 0.11171 0.11679 0.12001 0.12240 0.12392 0.12949 0.13222 0.13874 0.14033 0.14391 0.14508 0.15132 0.15250 0.15539 0.15748 0.16172 0.16901 0.16996 0.17410 0.17573 0.18029 0.18414 0.18571 0.18719 0.19144 0.19341 0.19822 0.20060 0.20682 0.20780 0.21078 0.21163 0.21378 0.21891 0.22479 0.23034 0.23197 0.24170 0.24399 0.24752 0.24883 0.25299 0.26296 0.26659 0.27010 0.27340 0.27832 0.28194 0.28724 0.28987 0.29517 0.29740 0.30081 0.30606 0.31124 0.31353 0.32119 0.32225 0.32420 0.32638 0.33393 0.33975 0.34313 0.35119 0.35400 0.35481 0.35709 0.36163 0.36538 0.37127 0.37431 0.37988 0.38357 0.38691 0.39129 0.39496 0.39594 0.40109 0.40715 0.41267 0.41388 0.41636 0.42615 0.42742 0.43085 0.43821 0.44051 0.44704 0.45065 0.45711 0.46153 0.46532 0.46903 0.47899 0.48240 0.48946 0.49221 0.49495 0.50232 0.51470 0.51571 0.52816 0.53280 0.55227 0.55944 0.56880 0.58139 0.59214 0.59726 0.60156 0.61109 0.62370 0.62544 0.62718 0.63537 0.64062 0.66272 0.67426 0.68484 0.69470 0.70424 0.71168 0.71962 0.72407 0.73118 0.74058 0.76061 0.77760 0.78340 0.78653 0.79980 0.81301 0.81396 0.82442 0.82963 0.85586 0.86883 0.87255 0.88311 0.88793 0.90391 0.90742 0.91321 0.92596 0.93214 0.94350 0.95382 0.96212 0.97376 0.97813 0.98506 0.99385 0.99764 1.00574 1.00759 1.02809 1.04248 1.04551 1.05361 1.06341 1.07152 1.07553 1.08775 1.09788 1.10542 1.10906 1.11333 1.11778 1.12763 1.13256 1.14939 1.16514 1.16777 1.17027 1.17570 1.18041 1.19747 1.21119 1.22014 1.22748 1.24922 1.26151 1.26993 1.30400 1.31294 1.31943 1.35297 1.36305 1.39671 1.41417 1.41912 1.43960 1.45076 1.47012 1.48896 1.58987 1.72524 1.74175 5.07516 5.09699 5.16530 7.42801 22.26422 22.32570 22.37153 22.45935 22.52405 22.53415 22.55033 22.56786 22.58547 22.58953 22.60185 22.60485 22.63153 22.63594 22.65769 22.66555 22.67675 22.67884 22.68321 22.69449 22.70829 22.75548 22.79315 31.46447 31.47342 41.44122 41.45362 41.53280 41.53526 191.67461</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">S O O O O N N C C C C C C C C C C C C C C C C C C C 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 H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">0.933365 -0.535212 -0.541580 -0.352773 -0.228964 -0.530650 -0.461075 -0.118938 -0.413491 -0.387214 -0.400262 -0.421445 -0.381546 -0.047529 -0.252473 -0.209781 -0.322675 -0.435429 0.510684 -0.215912 0.452465 0.169763 -0.705680 -0.698091 -0.384032 -0.495664 0.478841 -0.456754 0.218605 -0.808800 0.248047 0.190853 0.264091 0.222364 0.197481 0.185575 0.213349 0.207983 0.205719 0.192850 0.205163 0.304757 0.290214 0.279411 0.308219 0.237129 0.218689 0.207802 0.215495 0.226649 0.259251 0.209119 0.206472 0.340088 0.232516 0.251031 0.230957 0.224948 0.237265 0.228763</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O O O N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.933365 -0.535212 -0.541580 -0.352773 -0.228964 -0.225893 -0.120987 0.129110 0.041453 0.032631 -0.001338 -0.007743 0.016467 -0.047529 0.037740 0.069630 -0.014456 -0.198299 0.510684 0.002777 0.452465 0.169763 -0.055735 -0.023250 -0.151516 -0.244633 0.478841 -0.225798 0.218605 -0.117825</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">1.40171386e+00 1.63399612e+00 1.04772570e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.46774323e+02 -1.05051347e+01 2.74528748e+02 -1.35425451e+01 -6.05721316e+00 2.36792637e+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">-28.0453 -15.6138 -9.0092 -4.9038 -3.3999 -0.0003 0.0008 0.0013 4.1553</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="-1.047737"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.281354"
                        y3="-3.547726"
                        z3="0.362679"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.995973"
                        y3="-0.496766"
                        z3="0.095335"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.673447"
                        y3="-1.320372"
                        z3="1.505815"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.813592"
                        y3="-3.761771"
                        z3="-1.59173"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.841713"
                        y3="-2.003955"
                        z3="-1.822523"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.923532"
                        y3="-3.54259"
                        z3="0.635694"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.906234"
                        y3="-2.720877"
                        z3="-0.600864"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.051057"
                        y3="0.07349"
                        z3="-0.824189"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.13052"
                        y3="0.689613"
                        z3="1.986474"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.887192"
                        y3="1.683685"
                        z3="-2.170085"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.3490"
                        y3="0.498586"
                        z3="1.502247"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.426812"
                        y3="1.513631"
                        z3="-2.664192"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.684685"
                        y3="-1.752957"
                        z3="-1.002043"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.246145"
                        y3="-3.485445"
                        z3="-1.003475"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.684735"
                        y3="-3.897507"
                        z3="-1.761276"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.646015"
                        y3="-2.518086"
                        z3="-2.380914"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.582482"
                        y3="-2.214248"
                        z3="1.470475"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.474827"
                        y3="-3.727889"
                        z3="0.512611"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.002747"
                        y3="-3.295358"
                        z3="1.334562"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.751008"
                        y3="1.150665"
                        z3="-1.91447"/>
                  <atom elementType="H"
                        id="a55"
                        x3="7.125681"
                        y3="-2.059592"
                        z3="0.623553"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.360199"
                        y3="2.554457"
                        z3="-0.116294"/>
                  <atom elementType="H"
                        id="a57"
                        x3="8.519725"
                        y3="-0.099028"
                        z3="1.249031"/>
                  <atom elementType="H"
                        id="a58"
                        x3="8.926275"
                        y3="2.294591"
                        z3="1.280144"/>
                  <atom elementType="H"
                        id="a59"
                        x3="7.462206"
                        y3="3.110218"
                        z3="1.888796"/>
                  <atom elementType="H"
                        id="a60"
                        x3="7.957274"
                        y3="3.328588"
                        z3="0.193249"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
                  <bond atomRefs2="a30 a60" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.3220999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H30N2O4S/c1-16(2)21-14-9-17(3)15-22(21)29-23(26)24-18-10-12-20(13-11-18)30(27,28)25-19-7-5-4-6-8-19/h9-16,19,24-25H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,30,13,11,12,9,10,28,17,18,15,16,25,26,20,27,19,8,14,21,22,29,7,6,5,2,3,4,1/E:(1,2)(5,6)(7,8)(10,11)(12,13)(27,28)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:60SO1O1OO1NNCCCCCCC3C3C3C3C3C3CC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s8;s9;s10;s11s12;s1;s14;s14;s15;s16;s7s17s18;;s20;s4s21;s20;s20;s21;s22;s26;s25s27;s4s5s7;s27;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s15;s16;s17;s18;s20;s23;s23;s23;s24;s24;s24;s7;s25;s26;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
