<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281427</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-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="-5.43853"
                        y3="1.10814"
                        z3="0.50608"/>
                  <atom elementType="O"
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                        x3="-6.16601"
                        y3="1.74486"
                        z3="-0.5768"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.93934"
                        y3="1.19761"
                        z3="1.84973"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.62515"
                        y3="2.0384"
                        z3="0.63291"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.95086"
                        y3="3.56071"
                        z3="-2.33632"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.40033"
                        y3="0.55908"
                        z3="-0.66029"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.51564"
                        y3="-0.55296"
                        z3="-0.03709"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.17257"
                        y3="2.15816"
                        z3="-0.08386"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.21944"
                        y3="2.87696"
                        z3="0.25958"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.01596"
                        y3="-1.28559"
                        z3="1.61659"/>
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                        id="a11"
                        x3="4.29884"
                        y3="-0.56307"
                        z3="-0.68922"/>
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                        x3="4.70114"
                        y3="-2.81473"
                        z3="-1.48517"/>
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                        x3="6.37301"
                        y3="-1.67527"
                        z3="-0.13645"/>
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                        x3="-3.78468"
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                        z3="0.4254"/>
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                        x3="2.49969"
                        y3="2.82131"
                        z3="-0.10906"/>
                  <atom elementType="C"
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                        x3="5.54291"
                        y3="-0.54394"
                        z3="-0.05287"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.86504"
                        y3="-1.69601"
                        z3="-1.40874"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.95454"
                        y3="-2.80423"
                        z3="-0.84934"/>
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                        y3="1.75695"
                        z3="0.01624"/>
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                        x3="-3.2542"
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                        z3="-0.78247"/>
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                        x3="-2.97701"
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                        z3="0.29062"/>
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                        y3="-4.02856"
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                        y3="-1.6531"
                        z3="0.54415"/>
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                        x3="-1.91633"
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                        z3="-0.86275"/>
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                        x3="-1.63348"
                        y3="1.85467"
                        z3="1.50693"/>
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                        x3="2.72095"
                        y3="3.6315"
                        z3="-1.41559"/>
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                        x3="-4.88555"
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                        y3="4.48337"
                        z3="-1.39318"/>
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                        x3="-5.11625"
                        y3="-2.97026"
                        z3="0.21666"/>
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                        x3="-4.43904"
                        y3="-3.97407"
                        z3="0.90064"/>
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                        x3="-3.37618"
                        y3="-2.29461"
                        z3="2.26269"/>
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                        x3="-3.55645"
                        y3="-3.64538"
                        z3="1.9390"/>
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                        x3="2.64069"
                        y3="3.53164"
                        z3="0.7599"/>
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                        id="a35"
                        x3="5.87305"
                        y3="0.33529"
                        z3="0.50679"/>
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                        id="a36"
                        x3="2.89751"
                        y3="-1.70701"
                        z3="-1.90095"/>
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                        id="a37"
                        x3="6.59761"
                        y3="-3.67732"
                        z3="-0.91386"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.49236"
                        y3="0.41549"
                        z3="-1.12483"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.89429"
                        y3="2.11625"
                        z3="-1.67034"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.39731"
                        y3="1.10354"
                        z3="2.51089"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.49609"
                        y3="2.78579"
                        z3="-1.79929"/>
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                        id="a42"
                        x3="-1.00289"
                        y3="1.78781"
                        z3="2.39213"/>
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                        id="a43"
                        x3="4.26619"
                        y3="-4.91984"
                        z3="-1.59927"/>
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                        x3="4.95598"
                        y3="-4.23661"
                        z3="-3.07852"/>
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                        x3="3.26374"
                        y3="-3.93391"
                        z3="-2.66962"/>
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                        id="a46"
                        x3="7.59321"
                        y3="-1.47231"
                        z3="1.62403"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.26015"
                        y3="-2.59088"
                        z3="0.42735"/>
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                        id="a48"
                        x3="8.33722"
                        y3="-0.84605"
                        z3="0.14825"/>
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                        id="a49"
                        x3="-6.16357"
                        y3="-0.79027"
                        z3="-0.80071"/>
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                        id="a50"
                        x3="3.73634"
                        y3="5.46593"
                        z3="-0.93994"/>
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                        id="a51"
                        x3="4.77889"
                        y3="4.04225"
                        z3="-0.82054"/>
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                        id="a52"
                        x3="4.31217"
                        y3="4.68273"
                        z3="-2.41279"/>
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                        id="a53"
                        x3="-5.80618"
                        y3="-3.20744"
                        z3="-0.58601"/>
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                        id="a54"
                        x3="-4.59607"
                        y3="-5.01944"
                        z3="0.63004"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.69762"
                        y3="-1.9843"
                        z3="3.06698"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.02611"
                        y3="-4.42002"
                        z3="2.48327"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C23H23N5O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.34219999999965</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/C23H23N5O4S/c1-15-12-16(2)14-19(13-15)25-23(30)22(17(3)29)27-26-18-7-9-20(10-8-18)33(31,32)28-21-6-4-5-11-24-21/h4-14,22,25,28H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,29,31,33,30,25,26,20,21,32,18,17,16,12,13,27,22,11,14,28,15,19,10,6,9,8,7,5,4,2,3,1/E:(1,2)(7,8)(9,10)(13,14)(15,16)(31,32)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.2,26.2,27.2,29.1,30.1,31.1,32.1/rA:56SO1O1O1O1NNN2N2N2C3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s8;;s6;;;s1;s8;s11s13;s11s12;s12s13;s4s6s15;s14;s14;s9;s12;s13;s20s22;s21s22;s5s15;s7s10;s27;s28;s30;s10;s31s32;s15;s16;s17;s18;s6;s20;s21;s25;s26;s23;s23;s23;s24;s24;s24;s7;s29;s29;s29;s30;s31;s32;s33;/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-7621.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=000281427.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">000281427</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">32 16 16 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 1 1 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 18 20 20 21 21 22 22 23 23 23 24 24 24 25 26 27 28 29 29 29 30 30 31 31 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 3 7 14 19 27 11 19 38 28 49 9 15 22 28 32 16 17 17 18 23 16 18 24 20 21 19 27 34 35 36 37 25 39 26 40 25 26 43 44 45 46 47 48 41 42 29 30 50 51 52 31 53 33 54 33 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4516 1.4367 1.7494 1.7169 1.2166 1.2024 1.4378 1.3923 1.03 1.3993 1.0292 1.2422 1.4838 1.4448 1.3763 1.3583 1.3975 1.4105 1.3987 1.4055 1.4946 1.4057 1.3992 1.4939 1.4018 1.3998 1.5467 1.5532 1.1312 1.0933 1.0856 1.0863 1.3933 1.0975 1.3973 1.0995 1.4071 1.4032 1.0998 1.1001 1.0975 1.1004 1.0972 1.1003 1.0908 1.0889 1.4906 1.4195 1.1018 1.1044 1.1023 1.3907 1.0847 1.4019 1.0912 1.4007 1.0971 1.0852</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">2 2 2 3 3 7 11 11 19 1 1 28 9 8 28 6 6 16 17 17 18 16 16 18 1 1 20 8 8 8 19 19 27 11 11 13 11 11 12 12 12 13 4 4 6 14 14 25 14 14 26 9 9 25 12 12 12 43 43 44 13 13 13 46 46 47 20 20 22 21 21 22 5 5 15 7 7 10 27 27 27 50 50 51 28 28 31 30 30 33 10 10 33 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">3 7 14 7 14 14 19 38 38 28 49 49 15 22 32 16 17 17 18 23 23 18 24 24 20 21 21 19 27 34 27 34 34 13 35 35 12 36 36 13 37 37 6 15 15 25 39 39 26 40 40 25 26 26 43 44 45 44 45 45 46 47 48 47 48 48 22 41 41 22 42 42 15 29 29 10 30 30 50 51 52 51 52 52 31 53 53 33 54 54 33 55 55 32 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">119.7117 99.3685 109.374 109.5203 111.3006 106.1942 125.7976 115.6583 118.355 124.3941 118.4941 116.5793 115.617 119.5935 117.6584 122.4421 116.4204 121.1356 120.1577 120.3397 119.5026 120.2019 119.1157 120.6824 119.6308 120.0759 120.2878 109.6306 112.0142 112.277 108.9294 106.2621 107.5106 119.1829 120.8587 119.9582 119.1086 120.8994 119.9919 120.2131 119.6735 120.1134 124.9783 118.7249 116.2046 120.3589 120.0739 119.5656 120.2576 120.049 119.6929 118.906 119.1929 121.4794 111.2314 111.0577 113.0306 107.0927 107.074 107.048 111.1612 113.0198 111.1161 107.1838 106.8562 107.1927 118.7824 120.7867 120.4296 118.8321 120.4074 120.7603 121.4789 124.7942 113.7248 115.6682 121.819 122.5039 111.1774 113.5676 111.3188 106.58 106.39 107.4156 118.0671 120.8774 121.0542 120.1082 119.9637 119.928 123.0834 115.464 121.4526 118.5758 120.7853 120.6387</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="128">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">2 2 3 3 14 14 2 2 3 3 7 7 19 19 38 38 11 11 38 38 1 1 49 49 15 9 9 9 8 8 32 32 28 28 6 6 17 17 6 6 16 16 18 18 23 23 17 17 23 23 17 17 17 18 18 18 18 18 24 24 16 16 24 24 16 16 16 18 18 18 1 1 21 21 1 1 20 20 8 8 27 27 34 34 8 8 19 19 34 34 14 14 39 39 14 14 40 40 9 9 26 26 9 9 25 25 5 5 5 15 15 15 7 7 10 10 28 28 53 53 30 30 54 54 10 10 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">7 7 7 7 7 7 14 14 14 14 14 14 11 11 11 11 19 19 19 19 28 28 28 28 9 15 15 15 22 22 28 28 32 32 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 23 23 23 23 23 23 16 16 16 16 18 18 18 18 24 24 24 24 24 24 20 20 20 20 21 21 21 21 19 19 19 19 19 19 27 27 27 27 27 27 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 29 29 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">28 49 28 49 28 49 20 21 20 21 20 21 16 17 16 17 4 15 4 15 10 30 10 30 22 19 27 34 25 26 7 30 33 55 13 35 13 35 12 36 12 36 11 36 11 36 13 37 13 37 43 44 45 43 44 45 11 35 11 35 12 37 12 37 46 47 48 46 47 48 25 39 25 39 26 40 26 40 4 6 4 6 4 6 5 29 5 29 5 29 22 41 22 41 22 42 22 42 20 41 20 41 21 42 21 42 50 51 52 50 51 52 31 53 31 53 33 54 33 54 32 56 32 56 31 56 31 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">175.8435 -12.8292 -57.8958 113.4315 62.3889 -126.2838 -21.0207 158.1305 -155.5292 23.622 85.3474 -95.5014 -2.2441 178.2581 -177.1375 3.3647 3.2797 179.7287 178.0487 -5.5023 -8.9762 172.0828 179.5455 0.6046 178.8829 157.3483 -81.6061 39.4818 -90.6815 96.6595 -179.6396 -0.7067 0.4602 -179.5615 -179.3714 0.7567 0.1032 -179.7687 179.3449 -0.5452 -0.16 179.9499 0.1038 179.9948 -179.8282 0.0628 0.0065 -179.9944 179.9391 -0.0618 -122.3814 118.4444 -1.8892 57.6862 -61.488 178.1784 0.0098 179.8829 179.9892 -0.1377 -0.0644 179.9365 179.9566 -0.0425 58.5591 179.135 -60.3101 -121.4617 -0.8857 119.6691 179.5803 0.0358 0.431 -179.1135 -179.4411 0.8165 -0.2955 179.9621 -144.9328 38.3848 92.1761 -84.5063 -23.3791 159.9386 -8.5505 170.9524 112.8993 -67.5978 -132.3527 47.1502 -0.4506 179.9547 179.0962 -0.4985 0.1866 -179.9761 179.9299 -0.2328 -172.1368 7.4594 0.3476 179.9439 172.2476 -7.5892 -0.2158 179.9474 93.0462 -146.7638 -25.3805 -86.4375 33.7524 155.1358 179.4137 -0.9999 0.5456 -179.868 -0.1202 179.7708 -179.7058 0.1852 -0.1108 179.6929 179.9982 -0.1982 -0.0614 -179.8653 179.9617 0.1577</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">292</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 30876 NPrTT= 157841 LenC2= 22255 LenP2D= 64827.</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= 384 RedAO= T EigKep= 5.48D-04 NBF= 384</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 25 out of a maximum of 292</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="162">0.00034 0.00142 0.00225 0.00499 0.00594 0.00643 0.00847 0.00916 0.01142 0.01336 0.01542 0.01546 0.01582 0.01599 0.01781 0.01819 0.01857 0.01914 0.01937 0.02010 0.02028 0.02029 0.02042 0.02051 0.02054 0.02073 0.02077 0.02079 0.02088 0.02099 0.02108 0.02113 0.02122 0.02141 0.02151 0.02156 0.02171 0.02293 0.02512 0.02677 0.02798 0.03640 0.05944 0.06869 0.07013 0.07148 0.07172 0.07257 0.07275 0.07368 0.07523 0.07758 0.09691 0.11288 0.13096 0.14070 0.15454 0.15648 0.15902 0.15973 0.15983 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16011 0.16015 0.16028 0.16135 0.16268 0.16662 0.18027 0.18662 0.19875 0.20988 0.21991 0.22304 0.22373 0.22462 0.23006 0.23057 0.23457 0.23488 0.23589 0.23731 0.24316 0.24445 0.24742 0.24885 0.25000 0.25006 0.25181 0.25537 0.25919 0.26840 0.26979 0.27561 0.27892 0.29590 0.30402 0.30741 0.31541 0.32995 0.33116 0.33337 0.33442 0.33499 0.33542 0.33643 0.33656 0.33672 0.33714 0.33759 0.33961 0.33974 0.33978 0.34018 0.34036 0.34676 0.34765 0.34930 0.35097 0.35254 0.35309 0.35372 0.35413 0.36018 0.39082 0.40299 0.40932 0.41255 0.41381 0.41973 0.42841 0.42921 0.43571 0.44044 0.44416 0.44605 0.44709 0.45282 0.45294 0.45619 0.45736 0.45806 0.46263 0.47072 0.47717 0.48926 0.51538 0.52193 0.56506 0.84113 0.94840 0.98438 1.01891</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.31355117D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00176319 0.00000077</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000035 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="282">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000034 0.000005 0.007194 0.001763</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">-3.505813e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 1 1 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 18 20 20 21 21 22 22 23 23 23 24 24 24 25 26 27 28 29 29 29 30 30 31 31 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 3 7 14 19 27 11 19 38 28 49 9 15 22 28 32 16 17 17 18 23 16 18 24 20 21 19 27 34 35 36 37 25 39 26 40 25 26 43 44 45 46 47 48 41 42 29 30 50 51 52 31 53 33 54 33 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.6287 1.6185 1.8674 1.8877 1.2674 1.2518 1.4245 1.3764 1.0324 1.4019 1.0291 1.2958 1.4773 1.4402 1.3664 1.3625 1.4147 1.4215 1.4099 1.4209 1.5192 1.418 1.4141 1.5194 1.4067 1.4027 1.5598 1.5733 1.1075 1.0926 1.0979 1.0974 1.4075 1.0946 1.4096 1.0927 1.4225 1.4189 1.1063 1.106 1.1035 1.106 1.1035 1.106 1.0939 1.094 1.5144 1.4259 1.1077 1.1051 1.1008 1.4074 1.0948 1.4166 1.095 1.4115 1.0958 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">2 2 2 3 3 7 11 11 19 1 1 28 9 8 28 6 6 16 17 17 18 16 16 18 1 1 20 8 8 8 19 19 27 11 11 13 11 11 12 12 12 13 4 4 6 14 14 25 14 14 26 9 9 25 12 12 12 43 43 44 13 13 13 46 46 47 20 20 22 21 21 22 5 5 15 7 7 10 27 27 27 50 50 51 28 28 31 30 30 33 10 10 33 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">3 7 14 7 14 14 19 38 38 28 49 49 15 22 32 16 17 17 18 23 23 18 24 24 20 21 21 19 27 34 27 34 34 13 35 35 12 36 36 13 37 37 6 15 15 25 39 39 26 40 40 25 26 26 43 44 45 44 45 45 46 47 48 47 48 48 22 41 41 22 42 42 15 29 29 10 30 30 50 51 52 51 52 52 31 53 53 33 54 54 33 55 55 32 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">121.1812 99.9805 107.9317 112.5054 109.5678 104.1169 128.9462 117.8745 113.155 122.1417 107.8244 119.6667 112.9194 114.833 117.7967 122.8879 116.841 120.2711 118.5858 120.9199 120.4943 119.4397 119.6661 120.8942 116.771 118.5084 124.6145 109.9221 110.3952 112.3918 108.0855 108.0218 107.8904 119.6699 119.5408 120.7893 120.5973 119.7116 119.691 121.4362 119.1977 119.3661 126.8571 120.3281 112.7958 117.6565 120.2069 122.1152 117.1252 120.2875 122.5838 123.8186 115.1199 120.9919 111.1756 111.1997 111.6814 107.0789 107.7466 107.7494 111.1633 111.5679 111.1668 107.9066 106.9496 107.8863 119.4857 121.1874 119.3067 120.0858 121.2254 118.6874 121.4658 124.3089 114.2236 116.6679 120.4319 122.839 109.2068 110.5234 110.0821 106.9807 108.8993 111.0685 118.1559 120.7593 121.0842 119.6052 119.7977 120.5911 123.5643 115.6295 120.8061 118.0163 121.5387 120.4424</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="127">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">2 2 3 3 14 14 2 2 3 3 7 7 19 19 38 38 11 11 38 38 1 1 49 49 15 9 9 9 8 8 32 32 28 28 6 6 17 17 6 6 16 16 18 18 23 23 17 17 23 23 17 17 17 18 18 18 18 18 24 24 16 16 24 24 16 16 16 18 18 18 1 1 21 21 1 1 20 20 8 8 27 27 34 34 8 8 19 19 34 34 14 14 39 39 14 14 40 40 9 9 26 26 9 9 25 25 5 5 5 15 15 15 7 7 10 10 28 28 53 53 30 30 54 54 10 10 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">7 7 7 7 7 7 14 14 14 14 14 14 11 11 11 11 19 19 19 19 28 28 28 28 9 15 15 15 22 22 28 28 32 32 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 23 23 23 23 23 23 16 16 16 16 18 18 18 18 24 24 24 24 24 24 20 20 20 20 21 21 21 21 19 19 19 19 19 19 27 27 27 27 27 27 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 29 29 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">28 49 28 49 28 49 20 21 20 21 20 21 16 17 16 17 4 15 4 15 10 30 10 30 22 19 27 34 25 26 7 30 33 55 13 35 13 35 12 36 12 36 11 36 11 36 13 37 13 37 43 44 45 43 44 45 11 35 11 35 12 37 12 37 46 47 48 46 47 48 25 39 25 39 26 40 26 40 4 6 4 6 4 6 5 29 5 29 5 29 22 41 22 41 22 42 22 42 20 41 20 41 21 42 21 42 50 51 52 50 51 52 31 53 31 53 33 54 33 54 32 56 32 56 31 56 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-165.0905 -20.4 -35.1532 109.5373 83.4031 -131.9065 -11.9354 164.495 -145.7685 30.6619 93.6824 -89.8872 -0.4173 179.6814 -178.4874 1.6113 0.3674 178.7734 178.512 -3.082 -31.3645 151.4014 -172.0737 10.6923 177.0771 139.7587 -101.0956 19.4121 -19.7946 163.2215 -176.9486 0.2128 1.0396 -179.0348 -179.8945 0.0697 0.0036 179.9678 179.869 -0.0105 -0.035 -179.9146 0.0388 179.9183 179.9908 -0.1296 -0.012 -179.9521 -179.9643 0.0956 -119.1069 121.6794 1.2762 60.8443 -58.3695 -178.7727 0.0228 -179.9409 179.9639 0.0001 -0.0188 179.9212 -179.9591 -0.0191 59.3939 179.895 -59.6275 -120.666 -0.1649 120.3127 177.5728 -0.7817 1.3846 -176.9699 -176.6941 3.9676 -0.567 -179.9053 -163.667 17.8107 75.7823 -102.7401 -40.7103 140.7673 -14.4959 165.0566 105.7589 -74.6886 -137.6633 41.8893 -0.3474 -178.7001 177.9736 -0.379 -1.2729 179.1778 178.049 -1.5002 -178.2505 0.1334 -1.4363 176.9476 179.3609 -1.0785 2.2839 -178.1555 105.3164 -137.2555 -14.1929 -74.2216 43.2066 166.2692 175.6488 -4.0885 -1.4092 178.8535 1.3757 -179.5139 -178.8879 0.2225 -0.2405 179.1756 -179.3437 0.0724 -1.0287 179.5485 179.0495</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-5.438531"
                                 y3="1.108141"
                                 z3="0.506077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.16601"
                                 y3="1.744855"
                                 z3="-0.576797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.939343"
                                 y3="1.197607"
                                 z3="1.849726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.625147"
                                 y3="2.0384"
                                 z3="0.632906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.950863"
                                 y3="3.560706"
                                 z3="-2.336323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.400325"
                                 y3="0.559081"
                                 z3="-0.660287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.515639"
                                 y3="-0.552964"
                                 z3="-0.037086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.172567"
                                 y3="2.15816"
                                 z3="-0.083857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.219441"
                                 y3="2.876957"
                                 z3="0.259576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.015963"
                                 y3="-1.285594"
                                 z3="1.616591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.298835"
                                 y3="-0.563069"
                                 z3="-0.68922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.701142"
                                 y3="-2.81473"
                                 z3="-1.485167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.37301"
                                 y3="-1.67527"
                                 z3="-0.136451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.784682"
                                 y3="1.562024"
                                 z3="0.425396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.499692"
                                 y3="2.82131"
                                 z3="-0.109063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.542913"
                                 y3="-0.543935"
                                 z3="-0.052871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.865042"
                                 y3="-1.696014"
                                 z3="-1.408744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.954544"
                                 y3="-2.804228"
                                 z3="-0.849339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.614871"
                                 y3="1.756954"
                                 z3="0.016242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.254202"
                                 y3="2.035962"
                                 z3="-0.782473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.977008"
                                 y3="1.475255"
                                 z3="1.565386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.115463"
                                 y3="2.325103"
                                 z3="0.290619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.270672"
                                 y3="-4.028558"
                                 z3="-2.243516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.70268"
                                 y3="-1.653096"
                                 z3="0.544147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.916333"
                                 y3="2.41672"
                                 z3="-0.862747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.63348"
                                 y3="1.854673"
                                 z3="1.506934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.720953"
                                 y3="3.6315"
                                 z3="-1.415588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.885554"
                                 y3="-1.624629"
                                 z3="0.605151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.943931"
                                 y3="4.48337"
                                 z3="-1.393175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.11625"
                                 y3="-2.970256"
                                 z3="0.216657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.439037"
                                 y3="-3.97407"
                                 z3="0.900639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.376181"
                                 y3="-2.294607"
                                 z3="2.262692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.556445"
                                 y3="-3.645379"
                                 z3="1.9390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.640686"
                                 y3="3.531644"
                                 z3="0.759904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.873047"
                                 y3="0.335292"
                                 z3="0.506793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.897508"
                                 y3="-1.707014"
                                 z3="-1.900945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.59761"
                                 y3="-3.677322"
                                 z3="-0.913859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.492361"
                                 y3="0.415487"
                                 z3="-1.124827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.894288"
                                 y3="2.116254"
                                 z3="-1.670343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.397313"
                                 y3="1.103545"
                                 z3="2.510891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.49609"
                                 y3="2.785794"
                                 z3="-1.799285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.002891"
                                 y3="1.787808"
                                 z3="2.392129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.266194"
                                 y3="-4.91984"
                                 z3="-1.599273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.95598"
                                 y3="-4.236607"
                                 z3="-3.078521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.26374"
                                 y3="-3.93391"
                                 z3="-2.669624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.593209"
                                 y3="-1.472312"
                                 z3="1.624031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.260155"
                                 y3="-2.590876"
                                 z3="0.42735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.337218"
                                 y3="-0.846053"
                                 z3="0.148253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.163566"
                                 y3="-0.790273"
                                 z3="-0.800713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.736344"
                                 y3="5.465931"
                                 z3="-0.939935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.778892"
                                 y3="4.042247"
                                 z3="-0.820544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.312171"
                                 y3="4.682731"
                                 z3="-2.41279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.806181"
                                 y3="-3.20744"
                                 z3="-0.586008">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.596066"
                                 y3="-5.019441"
                                 z3="0.630039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.697619"
                                 y3="-1.984299"
                                 z3="3.066975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.026109"
                                 y3="-4.420023"
                                 z3="2.483268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                        </bondArray>
                        <formula concise="C23H23N5O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.34219999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H23N5O4S/c1-15-12-16(2)14-19(13-15)25-23(30)22(17(3)29)27-26-18-7-9-20(10-8-18)33(31,32)28-21-6-4-5-11-24-21/h4-14,22,25,28H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,29,31,33,30,25,26,20,21,32,18,17,16,12,13,27,22,11,14,28,15,19,10,6,9,8,7,5,4,2,3,1/E:(1,2)(7,8)(9,10)(13,14)(15,16)(31,32)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.2,26.2,27.2,29.1,30.1,31.1,32.1/rA:56SO1O1O1O1NNN2N2N2C3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s8;;s6;;;s1;s8;s11s13;s11s12;s12s13;s4s6s15;s14;s14;s9;s12;s13;s20s22;s21s22;s5s15;s7s10;s27;s28;s30;s10;s31s32;s15;s16;s17;s18;s6;s20;s21;s25;s26;s23;s23;s23;s24;s24;s24;s7;s29;s29;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1612087 0.0530186 0.0430565</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-14.08413 -14.08169 -14.05243 -14.03441 -14.00505 -10.02737 -10.02250 -9.99321 -9.96883 -9.96699 -9.95628 -9.94690 -9.94574 -9.93914 -9.93642 -9.93174 -9.93122 -9.93061 -9.92401 -9.91666 -9.91438 -9.91380 -9.91178 -9.90540 -9.89570 -9.89429 -9.89258 -9.88820 -7.93962 -5.95932 -5.95676 -5.95520 -1.09863 -1.02062 -1.00458 -1.00000 -0.97242 -0.90136 -0.87557 -0.83984 -0.82679 -0.79116 -0.77854 -0.74620 -0.74172 -0.71883 -0.71113 -0.70477 -0.70014 -0.69233 -0.66021 -0.63101 -0.62760 -0.61221 -0.59278 -0.58596 -0.58560 -0.57738 -0.54654 -0.54344 -0.52742 -0.52298 -0.50841 -0.50355 -0.49205 -0.48166 -0.46213 -0.45694 -0.45599 -0.45360 -0.45090 -0.43894 -0.43756 -0.42709 -0.41997 -0.41457 -0.41126 -0.40505 -0.40447 -0.39918 -0.39529 -0.39121 -0.38523 -0.38284 -0.38091 -0.37761 -0.37317 -0.37149 -0.36924 -0.36537 -0.36465 -0.35402 -0.35247 -0.35034 -0.34395 -0.34268 -0.33224 -0.32734 -0.32452 -0.31653 -0.30522 -0.30396 -0.29323 -0.27902 -0.27162 -0.26795 -0.26673 -0.25897 -0.25714 -0.25544 -0.24065 -0.22580 -0.21753 -0.21742 -0.20811 -0.20367 -0.19774</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="262">-0.12163 -0.08777 -0.08282 -0.06632 -0.05793 -0.04999 -0.04508 -0.03487 -0.01384 -0.00808 0.03646 0.05695 0.05978 0.07035 0.07161 0.07774 0.08450 0.08964 0.09178 0.09592 0.09729 0.09963 0.10475 0.10594 0.10828 0.11265 0.11972 0.12338 0.12746 0.12997 0.13694 0.13753 0.13962 0.14327 0.14821 0.15116 0.15344 0.15747 0.16053 0.16872 0.17420 0.17576 0.18010 0.18269 0.18420 0.18660 0.19015 0.19753 0.20437 0.20877 0.20982 0.21968 0.22318 0.22668 0.23097 0.23726 0.24424 0.24617 0.24953 0.25151 0.25496 0.26229 0.26582 0.26988 0.27254 0.27384 0.28204 0.28703 0.29198 0.29507 0.30056 0.30372 0.30814 0.31088 0.31490 0.32014 0.32297 0.32589 0.32718 0.33410 0.33800 0.34135 0.34626 0.34865 0.35116 0.35388 0.36098 0.36723 0.36785 0.36994 0.37288 0.37888 0.38285 0.38556 0.38889 0.39118 0.39179 0.39708 0.39853 0.40003 0.40175 0.40933 0.41150 0.41594 0.41880 0.42605 0.43104 0.43487 0.43994 0.44665 0.44859 0.45346 0.45688 0.46080 0.46822 0.47107 0.48036 0.48937 0.50512 0.50618 0.51015 0.51285 0.51886 0.53602 0.54146 0.54766 0.55202 0.56019 0.57128 0.57406 0.58136 0.58478 0.59136 0.60267 0.60499 0.61026 0.61311 0.61451 0.61922 0.62908 0.63534 0.63832 0.64569 0.64717 0.65421 0.65501 0.66263 0.67792 0.68925 0.70026 0.72186 0.72671 0.73163 0.74602 0.75131 0.76229 0.77523 0.78594 0.78748 0.79042 0.79612 0.82204 0.82690 0.83271 0.85623 0.86703 0.87062 0.87835 0.88078 0.88602 0.89085 0.89597 0.89926 0.90450 0.91648 0.92528 0.92950 0.95117 0.95720 0.97054 0.97470 0.97812 0.99188 1.00356 1.00832 1.02650 1.03239 1.03713 1.03851 1.05644 1.05800 1.06082 1.07652 1.08057 1.09442 1.10647 1.10857 1.12133 1.13589 1.14016 1.16365 1.16620 1.17514 1.18488 1.19942 1.22390 1.26021 1.26432 1.28679 1.31433 1.33217 1.34890 1.35093 1.35277 1.37929 1.41221 1.41965 1.44982 1.47154 1.48666 1.53033 1.53472 1.63652 1.66974 1.73279 5.06998 5.10239 5.21511 7.42591 22.27755 22.29268 22.31110 22.37267 22.47549 22.51091 22.53040 22.53910 22.55128 22.55509 22.57251 22.60094 22.62073 22.62739 22.63020 22.63986 22.64858 22.69484 22.69977 22.71835 22.72702 22.77306 22.81108 31.36402 31.49154 31.49718 31.54850 31.56015 41.50197 41.53472 41.54518 41.55869 191.69153</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="384">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384</array>
                     <array dataType="xsd:string"
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                                 z3="-1.696171">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.675964"
                                 y3="0.774183"
                                 z3="-0.570546">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.917898"
                                 y3="-1.596964"
                                 z3="-0.323496">
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                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.499269"
                                 y3="2.169683"
                                 z3="-0.080921">
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                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.485802"
                                 y3="2.476043"
                                 z3="0.666172">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.792715"
                                 y3="-1.18645"
                                 z3="1.993308">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.526752"
                                 y3="-0.313306"
                                 z3="-0.920968">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.744687"
                                 y3="-2.427853"
                                 z3="-2.157807">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-1.528853"
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                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                                 y3="2.850326"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.86485"
                                 y3="-0.416798"
                                 z3="-0.473707">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.971918"
                                 y3="-1.317784"
                                 z3="-1.759897">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="6.087202"
                                 y3="-2.520191"
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.949172"
                                 y3="1.865888"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.283957"
                                 y3="0.855534"
                                 z3="-1.352247">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.054086"
                                 y3="1.360966"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.764292"
                                 y3="1.886522"
                                 z3="0.261217">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.159076"
                                 y3="-3.505724"
                                 z3="-3.054046">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.089608"
                                 y3="-1.6395"
                                 z3="-0.386702">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.014594"
                                 y3="1.379792"
                                 z3="-1.044221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.78383"
                                 y3="1.899028"
                                 z3="1.24802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.032188"
                                 y3="4.080556"
                                 z3="-0.606617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.160055"
                                 y3="-2.033891"
                                 z3="0.986389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.067613"
                                 y3="5.044537"
                                 z3="-0.066185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.707072"
                                 y3="-3.328645"
                                 z3="1.226363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.843968"
                                 y3="-3.754883"
                                 z3="2.560645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.95896"
                                 y3="-1.614231"
                                 z3="3.276196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.467534"
                                 y3="-2.886632"
                                 z3="3.614818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.697438"
                                 y3="3.220686"
                                 z3="1.373491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.279382"
                                 y3="0.362438"
                                 z3="0.170363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.932813"
                                 y3="-1.22752"
                                 z3="-2.102807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.698045"
                                 y3="-3.379647"
                                 z3="-2.006048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.704938"
                                 y3="0.759708"
                                 z3="-0.92095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.533511"
                                 y3="0.484478"
                                 z3="-2.351382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.858523"
                                 y3="1.321161"
                                 z3="1.696923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.223935"
                                 y3="1.429398"
                                 z3="-1.798548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.558918"
                                 y3="2.325346"
                                 z3="2.230127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.163876"
                                 y3="-4.490544"
                                 z3="-2.550153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.746235"
                                 y3="-3.614338"
                                 z3="-3.985055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.117264"
                                 y3="-3.27824"
                                 z3="-3.33797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.141199"
                                 y3="-1.663226"
                                 z3="0.717849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.575535"
                                 y3="-2.553583"
                                 z3="-0.768762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.689447"
                                 y3="-0.771685"
                                 z3="-0.718945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.284854"
                                 y3="-2.139307"
                                 z3="-1.117376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.620487"
                                 y3="5.635867"
                                 z3="0.756858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.924608"
                                 y3="4.493065"
                                 z3="0.361233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.395904"
                                 y3="5.731484"
                                 z3="-0.861276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.007267"
                                 y3="-3.972774"
                                 z3="0.393606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.253482"
                                 y3="-4.747463"
                                 z3="2.775523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.668376"
                                 y3="-0.900505"
                                 z3="4.05525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.57291"
                                 y3="-3.18012"
                                 z3="4.662629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                        </bondArray>
                        <formula concise="C23H23N5O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.34219999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H23N5O4S/c1-15-12-16(2)14-19(13-15)25-23(30)22(17(3)29)27-26-18-7-9-20(10-8-18)33(31,32)28-21-6-4-5-11-24-21/h4-14,22,25,28H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,29,31,33,30,25,26,20,21,32,18,17,16,12,13,27,22,11,14,28,15,19,10,6,9,8,7,5,4,2,3,1/E:(1,2)(7,8)(9,10)(13,14)(15,16)(31,32)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.2,26.2,27.2,29.1,30.1,31.1,32.1/rA:56SO1O1O1O1NNN2N2N2C3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s8;;s6;;;s1;s8;s11s13;s11s12;s12s13;s4s6s15;s14;s14;s9;s12;s13;s20s22;s21s22;s5s15;s7s10;s27;s28;s30;s10;s31s32;s15;s16;s17;s18;s6;s20;s21;s25;s26;s23;s23;s23;s24;s24;s24;s7;s29;s29;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1584650 0.0468372 0.0411848</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= 344 344 344 344 344 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 30876 NPrTT= 157841 LenC2= 21517 LenP2D= 62252.</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= 384 RedAO= T EigKep= 5.84D-04 NBF= 384</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384</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= 348 348 348 348 349 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1859.81124743027</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1859.11393924529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.697308184979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1859.65268292622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.538743680929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1857.87128147352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.781401452703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.63097800539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.759696531872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.59766129145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.033316713942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.71219298456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114531693115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.71931609057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007123106009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.71967566190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000359571324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.71984424794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168586040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.71986620839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021960456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.71986994580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003737403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.71986829264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001653156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.71987784840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009555754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.71987253967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005308729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.71988169972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009160053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.71988217939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000479672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.71988219085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.71988219128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.71988219130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.71988219140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</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">-1860.71988219</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.855191057065e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.094088102953e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.932485023708e+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=      465638 IEndB=      465638 NGot=   402653184 MDV=   402352027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402352027 LenY=   402204130</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">1.94537573e+00 -1.87740837e+00 -6.49486870e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">16 8 8 8 8 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.081576985 -0.073326321 -0.043021594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.089255727 0.083658190 -0.133601100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.063653096 0.013143872 0.183408564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060329016 0.017738039 0.037351972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050066738 -0.003197280 -0.060947963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000789714 -0.000155793 0.001120728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004154796 -0.051202312 -0.010544105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034383217 -0.037166359 -0.022400220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035622955 0.033321414 0.017898895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007242263 -0.001691036 -0.005548477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016709611 0.015951862 -0.002751025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005450185 -0.004161510 -0.004215013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003085400 -0.002059725 0.000935630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061154494 0.014623616 -0.001277518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005484094 0.002596440 0.019988433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007399349 0.004932775 0.005890250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005227102 0.000617936 0.002992507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000456443 0.002073018 0.000642462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052263997 -0.019158414 -0.034638189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012135221 -0.000604999 -0.013112567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003606321 -0.004859056 0.017098085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015885106 0.003427031 -0.004000702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003353213 -0.009756116 -0.006232179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010612375 0.001200644 0.006009809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004895049 0.002508308 -0.002810171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000864138 0.001138357 0.003206152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036851951 0.000501480 0.051194869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006257140 0.008151345 0.006962757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022391361 0.008868463 -0.004523523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004092814 0.009057033 -0.003377393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000527418 -0.011052536 -0.001979607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001915937 0.005690336 0.002706409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006132625 -0.003650495 0.006824768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002507756 -0.007772941 -0.010401789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001472254 -0.001523665 -0.001530920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006812262 0.000501697 -0.003222595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004061178 -0.005497770 -0.000373975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001115375 0.005055509 0.005450611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000345316 -0.000598033 0.001818572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000065904 0.000634525 -0.004972785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001302412 0.001296625 -0.001114012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002078385 0.000934689 0.002348170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000535808 -0.003891560 0.002054165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002759778 -0.001663298 -0.003026886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003876470 0.001705728 -0.001079564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000044499 0.001289456 0.003829510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000875776 -0.004192753 -0.001402818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002477921 0.003266987 -0.000752102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001443798 0.011234057 0.003160888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003565945 0.001913475 0.003008656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003153239 -0.001233456 0.002519936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003256784 -0.000442620 -0.002244263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004668027 -0.001222389 -0.005327505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000778647 -0.002527048 -0.001077997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000104660 -0.000922372 -0.000320690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003234380 -0.003503050 0.003406450</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.183408564</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026880164</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81599516737</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81600442205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009254682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81600435769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000064359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81600444975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81600446357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81600446703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81600446773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81600446778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81600446779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1860.81600447</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.852834319456e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.077572301158e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.851665581258e+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=      465638 IEndB=      465638 NGot=   402653184 MDV=   402352027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402352027 LenY=   402204130</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="384">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384</array>
                     <array dataType="xsd:string" dictRef="x:label" size="384">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="384">-88.319228 -18.780026 -18.778005 -18.775625 -18.758425 -14.077391 -14.075705 -14.053446 -14.051808 -14.015536 -10.025476 -10.016196 -10.001796 -9.977797 -9.971596 -9.965212 -9.957502 -9.954803 -9.950153 -9.947056 -9.944519 -9.944322 -9.941517 -9.935898 -9.926713 -9.920644 -9.917811 -9.908164 -9.906998 -9.899500 -9.898023 -9.896422 -9.891275 -7.909483 -5.929173 -5.928084 -5.926597 -0.991920 -0.986659 -0.971391 -0.968024 -0.904981 -0.894748 -0.877427 -0.839231 -0.827042 -0.785650 -0.771640 -0.749263 -0.728027 -0.718509 -0.711820 -0.703053 -0.696641 -0.684629 -0.653640 -0.627676 -0.624059 -0.613338 -0.599432 -0.591114 -0.584092 -0.577068 -0.548164 -0.540381 -0.516307 -0.512365 -0.506543 -0.499327 -0.484753 -0.480769 -0.465248 -0.460442 -0.453843 -0.446962 -0.438148 -0.437241 -0.433231 -0.426608 -0.421756 -0.417362 -0.415177 -0.407863 -0.399121 -0.396450 -0.389890 -0.386877 -0.385309 -0.380225 -0.375350 -0.374922 -0.373714 -0.367754 -0.367247 -0.362686 -0.358488 -0.352627 -0.352125 -0.348015 -0.343476 -0.336547 -0.331216 -0.326180 -0.315746 -0.314126 -0.305374 -0.302108 -0.280285 -0.273685 -0.268952 -0.266709 -0.265967 -0.258646 -0.253943 -0.249056 -0.229799 -0.227558 -0.220995 -0.216411 -0.216259 -0.211932 -0.201046 -0.141217 -0.108006 -0.088338 -0.075935 -0.073583 -0.069638 -0.054698 -0.052309 -0.036243 -0.024863 -0.009719 -0.006709 0.008628 0.058076 0.063973 0.070119 0.071697 0.077066 0.081189 0.091947 0.093441 0.094758 0.097251 0.100661 0.107309 0.113556 0.114138 0.116568 0.124083 0.129783 0.132641 0.134379 0.136320 0.143517 0.144948 0.149891 0.152424 0.154730 0.158163 0.164675 0.174491 0.174674 0.179248 0.181054 0.181600 0.184598 0.187784 0.188906 0.200043 0.204800 0.209651 0.213422 0.219417 0.222478 0.225682 0.233097 0.243133 0.244336 0.247646 0.249902 0.255853 0.256687 0.258512 0.261256 0.267741 0.273746 0.275402 0.283811 0.285547 0.290099 0.295004 0.296129 0.300132 0.306113 0.307367 0.311216 0.314729 0.316764 0.319399 0.324638 0.329586 0.335183 0.337774 0.340417 0.346046 0.349165 0.351070 0.355489 0.361151 0.364716 0.365788 0.372745 0.375539 0.377312 0.381522 0.385392 0.386859 0.389078 0.390798 0.391209 0.394455 0.401012 0.401637 0.407136 0.412132 0.413666 0.419154 0.425045 0.431925 0.432960 0.437252 0.442094 0.444130 0.452432 0.460040 0.467662 0.475762 0.479689 0.487809 0.489428 0.492849 0.499256 0.502883 0.515612 0.526184 0.536294 0.539946 0.548903 0.556780 0.562425 0.571006 0.581898 0.586505 0.587844 0.589715 0.592042 0.597738 0.605370 0.614974 0.617357 0.626199 0.636617 0.637501 0.639167 0.644447 0.645769 0.652455 0.664330 0.691509 0.697633 0.707243 0.713876 0.719887 0.735592 0.751854 0.754262 0.769721 0.779207 0.783281 0.791795 0.795445 0.807129 0.816149 0.828267 0.856378 0.862808 0.867297 0.868594 0.874123 0.880252 0.884221 0.887785 0.894108 0.895108 0.899123 0.913880 0.926396 0.930370 0.937323 0.955639 0.969674 0.973366 0.985496 0.995843 1.006108 1.012979 1.026509 1.031598 1.045685 1.047434 1.055829 1.061183 1.068089 1.075805 1.088238 1.089939 1.103146 1.107103 1.122239 1.131553 1.156308 1.158168 1.171501 1.191977 1.210876 1.215267 1.235010 1.255756 1.270625 1.292366 1.310884 1.317668 1.338248 1.347333 1.390278 1.396138 1.413370 1.423579 1.452474 1.471796 1.489317 1.502276 1.584164 1.641937 1.709641 5.053551 5.077743 5.132502 7.378253 22.245994 22.276970 22.307174 22.364448 22.459806 22.507034 22.509510 22.525450 22.541390 22.554566 22.569242 22.595706 22.598456 22.610540 22.627553 22.630947 22.639241 22.679031 22.686882 22.703749 22.708624 22.745142 22.794709 31.395405 31.462266 31.501518 31.543041 31.546183 41.418777 41.442119 41.507383 41.547078 191.618686</array>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">S O O O O N N N 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</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.45296047e-01 -2.14689648e+00 1.19515967e+00</array>
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               <property dictRef="cc:forces">
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                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.34219999999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H23N5O4S/c1-15-12-16(2)14-19(13-15)25-23(30)22(17(3)29)27-26-18-7-9-20(10-8-18)33(31,32)28-21-6-4-5-11-24-21/h4-14,22,25,28H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,29,31,33,30,25,26,20,21,32,18,17,16,12,13,27,22,11,14,28,15,19,10,6,9,8,7,5,4,2,3,1/E:(1,2)(7,8)(9,10)(13,14)(15,16)(31,32)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.2,26.2,27.2,29.1,30.1,31.1,32.1/rA:56SO1O1O1O1NNN2N2N2C3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s8;;s6;;;s1;s8;s11s13;s11s12;s12s13;s4s6s15;s14;s14;s9;s12;s13;s20s22;s21s22;s5s15;s7s10;s27;s28;s30;s10;s31s32;s15;s16;s17;s18;s6;s20;s21;s25;s26;s23;s23;s23;s24;s24;s24;s7;s29;s29;s29;s30;s31;s32;s33;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281427</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-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">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H23N5O4S)]</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="-4.96819"
                        y3="0.20967"
                        z3="-0.79347"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.03571"
                        y3="0.07764"
                        z3="-2.41539"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.09426"
                        y3="1.03236"
                        z3="0.0279"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.04356"
                        y3="2.12688"
                        z3="0.80544"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.43328"
                        y3="4.22621"
                        z3="-1.69617"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.67596"
                        y3="0.77418"
                        z3="-0.57055"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.9179"
                        y3="-1.59696"
                        z3="-0.3235"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.49927"
                        y3="2.16968"
                        z3="-0.08092"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.4858"
                        y3="2.47604"
                        z3="0.66617"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.79272"
                        y3="-1.18645"
                        z3="1.99331"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.52675"
                        y3="-0.31331"
                        z3="-0.92097"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.74469"
                        y3="-2.42785"
                        z3="-2.15781"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.65221"
                        y3="-1.52885"
                        z3="-0.86645"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.25407"
                        y3="0.85293"
                        z3="-0.33358"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.74413"
                        y3="2.85033"
                        z3="0.3308"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.86485"
                        y3="-0.4168"
                        z3="-0.47371"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.97192"
                        y3="-1.31778"
                        z3="-1.7599"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.0872"
                        y3="-2.52019"
                        z3="-1.70178"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.94917"
                        y3="1.86589"
                        z3="0.22186"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.28396"
                        y3="0.85553"
                        z3="-1.35225"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.05409"
                        y3="1.36097"
                        z3="0.95849"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.76429"
                        y3="1.88652"
                        z3="0.26122"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.15908"
                        y3="-3.50572"
                        z3="-3.05405"/>
                  <atom elementType="C"
                        id="a24"
                        x3="8.08961"
                        y3="-1.6395"
                        z3="-0.3867"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.01459"
                        y3="1.37979"
                        z3="-1.04422"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.78383"
                        y3="1.89903"
                        z3="1.24802"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.03219"
                        y3="4.08056"
                        z3="-0.60662"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.16005"
                        y3="-2.03389"
                        z3="0.98639"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.06761"
                        y3="5.04454"
                        z3="-0.06619"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.70707"
                        y3="-3.32865"
                        z3="1.22636"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.84397"
                        y3="-3.75488"
                        z3="2.56065"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.95896"
                        y3="-1.61423"
                        z3="3.2762"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.46753"
                        y3="-2.88663"
                        z3="3.61482"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.69744"
                        y3="3.22069"
                        z3="1.37349"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.27938"
                        y3="0.36244"
                        z3="0.17036"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.93281"
                        y3="-1.22752"
                        z3="-2.10281"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.69805"
                        y3="-3.37965"
                        z3="-2.00605"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.70494"
                        y3="0.75971"
                        z3="-0.92095"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.53351"
                        y3="0.48448"
                        z3="-2.35138"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.85852"
                        y3="1.32116"
                        z3="1.69692"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.22394"
                        y3="1.4294"
                        z3="-1.79855"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.55892"
                        y3="2.32535"
                        z3="2.23013"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.16388"
                        y3="-4.49054"
                        z3="-2.55015"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.74624"
                        y3="-3.61434"
                        z3="-3.98506"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.11726"
                        y3="-3.27824"
                        z3="-3.33797"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.1412"
                        y3="-1.66323"
                        z3="0.71785"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.57554"
                        y3="-2.55358"
                        z3="-0.76876"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.68945"
                        y3="-0.77169"
                        z3="-0.71895"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.28485"
                        y3="-2.13931"
                        z3="-1.11738"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.62049"
                        y3="5.63587"
                        z3="0.75686"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.92461"
                        y3="4.49307"
                        z3="0.36123"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.3959"
                        y3="5.73148"
                        z3="-0.86128"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.00727"
                        y3="-3.97277"
                        z3="0.39361"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.25348"
                        y3="-4.74746"
                        z3="2.77552"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.66838"
                        y3="-0.90051"
                        z3="4.05525"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.57291"
                        y3="-3.18012"
                        z3="4.66263"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C23H23N5O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.34219999999965</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/C23H23N5O4S/c1-15-12-16(2)14-19(13-15)25-23(30)22(17(3)29)27-26-18-7-9-20(10-8-18)33(31,32)28-21-6-4-5-11-24-21/h4-14,22,25,28H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,29,31,33,30,25,26,20,21,32,18,17,16,12,13,27,22,11,14,28,15,19,10,6,9,8,7,5,4,2,3,1/E:(1,2)(7,8)(9,10)(13,14)(15,16)(31,32)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.2,26.2,27.2,29.1,30.1,31.1,32.1/rA:56SO1O1O1O1NNN2N2N2C3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s8;;s6;;;s1;s8;s11s13;s11s12;s12s13;s4s6s15;s14;s14;s9;s12;s13;s20s22;s21s22;s5s15;s7s10;s27;s28;s30;s10;s31s32;s15;s16;s17;s18;s6;s20;s21;s25;s26;s23;s23;s23;s24;s24;s24;s7;s29;s29;s29;s30;s31;s32;s33;/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-9052.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=000281427-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">000281427</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">32 16 16 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000141 0.000041 0.083984 0.023206</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.309007e-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">3210.4070633730</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">896</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">122</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H23N5O4S</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="-4.795435"
                                 y3="-0.616637"
                                 z3="1.474189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.620351"
                                 y3="-0.428459"
                                 z3="3.082462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.926498"
                                 y3="-1.600332"
                                 z3="0.863818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.994913"
                                 y3="-1.386946"
                                 z3="-1.691728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.096805"
                                 y3="-3.680679"
                                 z3="1.243374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.705762"
                                 y3="-0.153038"
                                 z3="-0.139632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.045551"
                                 y3="1.162679"
                                 z3="0.965467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.669626"
                                 y3="-1.817126"
                                 z3="-0.240212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.596429"
                                 y3="-2.272169"
                                 z3="-0.806166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.239908"
                                 y3="0.677165"
                                 z3="-1.331982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.459455"
                                 y3="1.041508"
                                 z3="0.045498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.606369"
                                 y3="3.214993"
                                 z3="1.186969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.381357"
                                 y3="2.499062"
                                 z3="-0.378703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.10961"
                                 y3="-1.068514"
                                 z3="0.754964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.908143"
                                 y3="-2.360204"
                                 z3="-0.834861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.686116"
                                 y3="1.286019"
                                 z3="-0.615392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.924356"
                                 y3="2.005455"
                                 z3="0.942768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.837351"
                                 y3="3.448613"
                                 z3="0.516936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.983266"
                                 y3="-1.235286"
                                 z3="-0.943434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.997308"
                                 y3="-0.914224"
                                 z3="1.602183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.055797"
                                 y3="-1.600605"
                                 z3="-0.541776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.636957"
                                 y3="-1.820384"
                                 z3="-0.215481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.041101"
                                 y3="4.250378"
                                 z3="2.144278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.699221"
                                 y3="2.761225"
                                 z3="-1.087931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.73777"
                                 y3="-1.295065"
                                 z3="1.102651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.790729"
                                 y3="-1.994288"
                                 z3="-1.022923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.492209"
                                 y3="-3.50849"
                                 z3="0.068195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.545151"
                                 y3="1.514484"
                                 z3="-0.296268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.540395"
                                 y3="-4.362843"
                                 z3="-0.61358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.280084"
                                 y3="2.723911"
                                 z3="-0.470521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.679134"
                                 y3="3.076705"
                                 z3="-1.773219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.659731"
                                 y3="1.030051"
                                 z3="-2.579241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.369902"
                                 y3="2.217926"
                                 z3="-2.856602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.742847"
                                 y3="-2.775145"
                                 z3="-1.848293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.086736"
                                 y3="0.536598"
                                 z3="-1.302229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.972318"
                                 y3="1.805584"
                                 z3="1.451835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.377065"
                                 y3="4.386426"
                                 z3="0.700214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.808565"
                                 y3="-0.240572"
                                 z3="0.363617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.129169"
                                 y3="-0.535733"
                                 z3="2.620804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.965943"
                                 y3="-1.686925"
                                 z3="-1.140245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.162626"
                                 y3="-1.219473"
                                 z3="1.719242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.673424"
                                 y3="-2.429859"
                                 z3="-2.01961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.843264"
                                 y3="5.207639"
                                 z3="1.626289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.750568"
                                 y3="4.465728"
                                 z3="2.965016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.094109"
                                 y3="3.911684"
                                 z3="2.598401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.571341"
                                 y3="2.746477"
                                 z3="-2.186424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.122151"
                                 y3="3.741437"
                                 z3="-0.808723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.447443"
                                 y3="1.985354"
                                 z3="-0.839971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.34631"
                                 y3="1.688807"
                                 z3="1.797195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.045274"
                                 y3="-5.035987"
                                 z3="-1.340714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.243278"
                                 y3="-3.730597"
                                 z3="-1.185829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.073681"
                                 y3="-4.9731"
                                 z3="0.131426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.52194"
                                 y3="3.360553"
                                 z3="0.386624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.23782"
                                 y3="4.003803"
                                 z3="-1.938895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.410102"
                                 y3="0.32538"
                                 z3="-3.380424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.676062"
                                 y3="2.454321"
                                 z3="-3.879114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                        </bondArray>
                        <formula concise="C23H23N5O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.34219999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H23N5O4S/c1-15-12-16(2)14-19(13-15)25-23(30)22(17(3)29)27-26-18-7-9-20(10-8-18)33(31,32)28-21-6-4-5-11-24-21/h4-14,22,25,28H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,29,31,33,30,25,26,20,21,32,18,17,16,12,13,27,22,11,14,28,15,19,10,6,9,8,7,5,4,2,3,1/E:(1,2)(7,8)(9,10)(13,14)(15,16)(31,32)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.2,26.2,27.2,29.1,30.1,31.1,32.1/rA:56SO1O1O1O1NNN2N2N2C3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s8;;s6;;;s1;s8;s11s13;s11s12;s12s13;s4s6s15;s14;s14;s9;s12;s13;s20s22;s21s22;s5s15;s7s10;s27;s28;s30;s10;s31s32;s15;s16;s17;s18;s6;s20;s21;s25;s26;s23;s23;s23;s24;s24;s24;s7;s29;s29;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1584650 0.0468372 0.0411848</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= 30876 NPrTT= 157841 LenC2= 21517 LenP2D= 62252.</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= 384 RedAO= T EigKep= 5.84D-04 NBF= 384</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384</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= 349 349 349 349 351 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1859.86203343811</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1859.97002345789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107990019786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1859.29694048804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.673082969857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.76060078154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.536339706499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.60458381232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.843983030778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1859.48645875503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.118125057286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.63429861093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.147839855903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.75132993016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117031319231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81115924443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059829314263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81509216930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003932924878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81573823228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000646062976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81599083494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252602656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81601154681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020711876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81595064694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000060899870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81592134170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029305240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81596122895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039887247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81596049902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000729926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81596644062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005941592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81596680639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000365771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81596681821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81596681894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81596681899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.81596681902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1860.81596682</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.852834525173e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.077572377627e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.851666220907e+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=      466270 IEndB=      466270 NGot=   402653184 MDV=   402351395</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402351395 LenY=   402203498</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652236 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 550000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 3.20D-14 1.00D-09 XBig12= 1.16D+03 1.66D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 3.20D-14 1.00D-09 XBig12= 4.53D+02 3.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 3.20D-14 1.00D-09 XBig12= 1.26D+00 1.45D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 3.20D-14 1.00D-09 XBig12= 8.94D-04 1.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">136 vectors produced by pass 4 Test12= 3.20D-14 1.00D-09 XBig12= 1.71D-07 2.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 3.20D-14 1.00D-09 XBig12= 1.78D-11 2.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.20D-14 1.00D-09 XBig12= 3.47D-15 3.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 832 with 171 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 375.44 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">482.530 -23.035 344.096 -14.502 22.742 299.690</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">788.987 -19.247 624.480 -45.123 97.036 689.881</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">PT12457.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T15:57:38.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="122">-88.31923 -18.78002 -18.77799 -18.77562 -18.75841 -14.07739 -14.07572 -14.05345 -14.05179 -14.01554 -10.02546 -10.01619 -10.00179 -9.97779 -9.97159 -9.96521 -9.95749 -9.95479 -9.95015 -9.94706 -9.94452 -9.94432 -9.94152 -9.93590 -9.92671 -9.92064 -9.91781 -9.90816 -9.90699 -9.89950 -9.89802 -9.89642 -9.89128 -7.90948 -5.92917 -5.92808 -5.92660 -0.99192 -0.98666 -0.97139 -0.96802 -0.90498 -0.89475 -0.87742 -0.83923 -0.82704 -0.78565 -0.77164 -0.74926 -0.72802 -0.71850 -0.71182 -0.70305 -0.69664 -0.68463 -0.65364 -0.62768 -0.62406 -0.61334 -0.59943 -0.59111 -0.58409 -0.57707 -0.54816 -0.54037 -0.51630 -0.51236 -0.50654 -0.49932 -0.48475 -0.48077 -0.46525 -0.46044 -0.45384 -0.44696 -0.43815 -0.43724 -0.43323 -0.42660 -0.42175 -0.41736 -0.41517 -0.40786 -0.39912 -0.39644 -0.38989 -0.38687 -0.38530 -0.38022 -0.37535 -0.37492 -0.37371 -0.36775 -0.36724 -0.36268 -0.35848 -0.35262 -0.35212 -0.34801 -0.34347 -0.33655 -0.33121 -0.32617 -0.31574 -0.31412 -0.30537 -0.30211 -0.28028 -0.27369 -0.26895 -0.26670 -0.26596 -0.25864 -0.25394 -0.24905 -0.22979 -0.22756 -0.22099 -0.21641 -0.21626 -0.21193 -0.20104</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="262">-0.14122 -0.10801 -0.08833 -0.07594 -0.07358 -0.06964 -0.05469 -0.05231 -0.03624 -0.02487 -0.00972 -0.00670 0.00862 0.05807 0.06397 0.07012 0.07170 0.07707 0.08119 0.09195 0.09345 0.09476 0.09725 0.10067 0.10731 0.11356 0.11414 0.11658 0.12409 0.12979 0.13264 0.13441 0.13633 0.14354 0.14496 0.14989 0.15243 0.15474 0.15816 0.16469 0.17451 0.17469 0.17926 0.18105 0.18159 0.18458 0.18778 0.18891 0.20007 0.20481 0.20966 0.21345 0.21942 0.22252 0.22571 0.23311 0.24314 0.24435 0.24768 0.24990 0.25586 0.25673 0.25855 0.26125 0.26778 0.27380 0.27546 0.28385 0.28556 0.29012 0.29499 0.29616 0.30017 0.30614 0.30736 0.31123 0.31475 0.31679 0.31941 0.32462 0.32958 0.33520 0.33778 0.34044 0.34605 0.34915 0.35109 0.35551 0.36118 0.36472 0.36580 0.37280 0.37554 0.37732 0.38149 0.38537 0.38688 0.38908 0.39082 0.39121 0.39444 0.40100 0.40162 0.40714 0.41209 0.41369 0.41915 0.42504 0.43194 0.43297 0.43727 0.44211 0.44413 0.45243 0.46004 0.46771 0.47571 0.47969 0.48787 0.48947 0.49284 0.49924 0.50288 0.51562 0.52616 0.53632 0.53996 0.54891 0.55677 0.56241 0.57101 0.58191 0.58650 0.58785 0.58973 0.59203 0.59771 0.60537 0.61498 0.61734 0.62620 0.63654 0.63752 0.63914 0.64443 0.64577 0.65249 0.66433 0.69151 0.69762 0.70724 0.71387 0.71989 0.73560 0.75186 0.75426 0.76971 0.77924 0.78330 0.79180 0.79543 0.80715 0.81616 0.82825 0.85632 0.86282 0.86729 0.86860 0.87413 0.88025 0.88420 0.88778 0.89409 0.89512 0.89911 0.91386 0.92639 0.93036 0.93734 0.95564 0.96968 0.97335 0.98549 0.99585 1.00609 1.01298 1.02652 1.03156 1.04570 1.04741 1.05583 1.06118 1.06809 1.07580 1.08826 1.08997 1.10316 1.10709 1.12220 1.13158 1.15632 1.15820 1.17154 1.19195 1.21086 1.21527 1.23501 1.25579 1.27066 1.29239 1.31093 1.31766 1.33819 1.34736 1.39029 1.39614 1.41335 1.42358 1.45248 1.47181 1.48929 1.50228 1.58416 1.64196 1.70965 5.05355 5.07775 5.13249 7.37824 22.24600 22.27697 22.30718 22.36446 22.45981 22.50704 22.50952 22.52545 22.54139 22.55457 22.56925 22.59571 22.59846 22.61054 22.62756 22.63095 22.63924 22.67903 22.68689 22.70375 22.70863 22.74514 22.79471 31.39539 31.46226 31.50153 31.54304 31.54618 41.41878 41.44213 41.50739 41.54709 191.61868</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">S O O O O N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">0.972449 -0.540833 -0.482545 -0.250484 -0.177544 -0.454451 -0.637900 -0.105335 -0.089897 -0.073042 0.529026 0.516254 0.502801 -0.060062 -0.346846 -0.509131 -0.681286 -0.594855 0.152944 -0.232885 -0.143611 0.184491 -0.812453 -0.817382 -0.268547 -0.349626 0.217383 0.287711 -0.765372 -0.323245 -0.146109 -0.317311 -0.191880 0.283370 0.302286 0.232445 0.236548 0.360993 0.294257 0.298700 0.279916 0.267053 0.231718 0.232284 0.222744 0.233740 0.220872 0.234067 0.340578 0.242448 0.292391 0.253273 0.233100 0.242692 0.238390 0.235710</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O O O O N N N 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="33">0.972449 -0.540833 -0.482545 -0.250484 -0.177544 -0.093458 -0.297322 -0.105335 -0.089897 -0.073042 0.529026 0.516254 0.502801 -0.060062 -0.063477 -0.206844 -0.448841 -0.358307 0.152944 0.061372 0.155089 0.184491 -0.125707 -0.128703 0.011369 -0.082573 0.217383 0.287711 0.022739 -0.090146 0.096583 -0.078921 0.043830</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">7.68071567e-02 2.14673473e+00 -1.31152516e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.82530248e+02 -2.30353763e+01 3.44096241e+02 -1.45016734e+01 2.27422925e+01 2.99689535e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.9532 -1.0177 0.0017 0.0018 0.0019 5.5051 6.3392 14.1630 15.7904</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="162">5.9748 14.1286 15.7284 17.6229 33.1328 35.2803 37.3510 42.4940 49.1750 56.9173 60.9403 62.6651 83.7529 87.5977 93.4579 118.3331 126.5324 136.9096 155.1259 177.9493 184.1662 194.4516 200.0239 210.2650 220.7276 225.0868 248.7605 252.1344 274.7282 277.0399 293.9745 310.8786 321.0284 351.3793 373.6306 396.4723 407.2966 409.1508 420.9792 436.0109 452.5473 458.2915 485.7955 506.9524 510.7451 514.3019 522.5337 528.2384 540.7416 566.1498 587.8994 590.8174 604.9176 615.9012 623.0048 655.1352 684.3989 705.6520 709.2267 726.6591 738.7848 760.3273 774.7050 796.9317 810.9833 817.5580 834.4384 847.0344 853.0387 868.0774 869.7547 870.2058 886.3999 900.6139 929.2012 944.7742 949.5830 950.1967 954.9095 959.5018 969.0025 972.2547 986.3738 986.4181 987.3440 993.7524 1019.5770 1021.5267 1030.6954 1039.4370 1042.1931 1047.6411 1052.1105 1053.0258 1095.7212 1107.7311 1140.4322 1153.5189 1159.6753 1166.1089 1177.1081 1183.2803 1191.0587 1207.1934 1228.9577 1274.0568 1286.5659 1292.8535 1309.0196 1319.5170 1322.6284 1348.4429 1375.6309 1390.3089 1393.4558 1394.5048 1397.6688 1399.5376 1418.7415 1426.6868 1430.5141 1441.9604 1445.6519 1453.2364 1453.7760 1455.5294 1469.4107 1470.6707 1480.8111 1490.0154 1534.8387 1557.8871 1577.6003 1580.8130 1592.1098 1614.8986 1617.9938 1624.1573 1643.0023 2977.7619 2978.9193 2980.0560 3008.5780 3057.5286 3058.5358 3064.6878 3083.5802 3085.5944 3110.2552 3117.8246 3124.3993 3134.7646 3141.0229 3155.9670 3159.0877 3165.9864 3174.9276 3176.4564 3180.9828 3187.5776 3376.1382 3484.1142</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="162">6.3655 4.2805 5.1717 5.9481 2.2456 1.6556 4.3600 4.2284 5.7828 4.6083 1.2897 2.6553 6.7933 6.2072 5.8570 6.8162 7.9055 6.7061 1.0421 6.7064 5.7597 3.4809 4.8986 7.2867 8.3010 3.0234 7.4517 3.7427 4.3209 4.9192 4.9606 8.9364 8.3322 8.8272 6.3243 4.6689 3.5856 3.0200 6.7898 6.6046 1.5611 3.7643 4.3782 4.9576 3.6909 3.2784 3.0411 4.3175 3.6150 4.1144 5.3955 4.7312 6.4454 6.7627 6.2195 5.8243 5.4508 1.9908 3.0730 3.7480 1.9621 4.7384 2.1075 3.8985 5.0522 1.4706 1.3327 2.5687 5.2574 1.3379 1.4713 1.9827 1.3435 4.1368 1.3872 2.5502 2.8682 2.2472 2.1202 7.5087 1.4084 3.6426 1.6520 2.9373 2.0842 2.2980 1.6868 1.7172 2.7338 2.2764 2.3596 1.5367 3.0770 1.6034 1.6033 1.2932 2.1751 1.9556 1.7609 1.0720 1.4251 1.4342 1.9309 1.4126 1.8176 1.4779 1.2752 1.3340 2.1093 3.5173 3.9543 2.0567 1.2363 5.4448 8.9963 3.5184 1.2442 1.3032 2.1919 5.7130 2.7063 1.1528 1.9936 2.2631 1.1057 2.1639 1.0459 1.0460 1.1336 1.3701 2.0268 5.7758 6.3168 5.9114 7.5909 5.2141 6.6630 6.9135 8.3262 1.0371 1.0370 1.0374 1.0829 1.0977 1.0976 1.0954 1.0992 1.0992 1.0916 1.0920 1.1011 1.0888 1.0891 1.0888 1.0954 1.0897 1.0964 1.0929 1.1006 1.0967 1.0769 1.0775</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="162">0.4414 0.1337 0.2221 0.2226 1.3184 0.3029 4.2092 1.5362 1.3746 0.0839 1.1318 4.6868 0.3305 0.8380 2.8509 0.3248 2.0049 0.3495 0.1375 11.2224 11.6491 4.8505 7.2340 0.3084 1.2117 0.1092 7.9078 4.3691 1.3106 5.0983 5.1953 12.6286 22.2582 10.6890 5.6800 6.8235 7.4174 7.3686 32.9492 72.8005 55.9252 25.2882 41.2206 9.0362 16.5030 65.1663 2.1699 11.2932 13.9789 9.0535 15.9310 34.4523 5.8647 1.2832 4.4088 8.3336 5.0660 11.1231 194.2577 1.4223 61.8519 1.9474 60.3006 32.9252 103.8073 40.0679 17.3489 62.4920 31.8655 0.4234 60.8133 22.4137 3.0649 12.0410 18.3560 19.2640 17.2018 25.5402 0.4199 25.0651 2.1689 12.4672 0.1353 1.6235 4.2092 0.7257 0.8696 2.9835 39.9338 4.3840 30.2594 0.3920 8.4385 27.4398 6.0839 2.6815 182.1319 120.5497 41.9988 6.0657 17.1663 29.4008 20.3509 13.1427 16.9866 16.5609 3.9926 4.5053 24.4415 71.5480 1.5200 17.2323 106.7386 3.5782 16.5934 8.6495 21.8297 17.5654 83.5614 12.3079 33.0149 19.2481 68.2851 139.5990 13.9449 20.0414 18.8726 6.0321 26.8750 75.6552 455.5291 13.0069 38.1343 108.1442 2.1152 49.8665 135.6608 165.0592 112.3909 36.3469 33.6874 5.9745 12.9521 16.2558 20.5168 4.6574 15.1956 20.2428 20.6631 15.6500 7.2950 14.5413 2.3669 3.4817 17.7200 2.4335 0.2781 2.2632 19.8475 5.7153 158.1627 43.8313</array>
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</module>
