<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289362</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-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="O"
                        id="a1"
                        x3="0.71757"
                        y3="1.9739"
                        z3="-0.45818"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1385"
                        y3="2.69368"
                        z3="1.05273"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.45674"
                        y3="-2.59169"
                        z3="0.51894"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.34385"
                        y3="1.43069"
                        z3="3.01097"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.80259"
                        y3="2.92333"
                        z3="2.7419"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.99329"
                        y3="-3.0944"
                        z3="-1.09825"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.34052"
                        y3="1.86636"
                        z3="2.46669"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.36174"
                        y3="-1.33231"
                        z3="-0.64781"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.58258"
                        y3="-0.65243"
                        z3="0.03509"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.1328"
                        y3="-0.42464"
                        z3="-0.58977"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.01821"
                        y3="-2.62594"
                        z3="0.12346"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.74407"
                        y3="-1.70741"
                        z3="-2.09137"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.96043"
                        y3="0.69119"
                        z3="-0.58016"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.28626"
                        y3="-0.24394"
                        z3="-1.69806"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.80863"
                        y3="0.22316"
                        z3="0.61242"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.15549"
                        y3="0.56555"
                        z3="-1.6197"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.68097"
                        y3="1.04304"
                        z3="0.72485"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.86783"
                        y3="1.20195"
                        z3="-0.39995"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.30153"
                        y3="2.67664"
                        z3="0.7474"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.02322"
                        y3="3.3069"
                        z3="0.3378"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.60162"
                        y3="1.47621"
                        z3="0.6825"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.7474"
                        y3="1.04449"
                        z3="1.40668"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.04425"
                        y3="0.65785"
                        z3="-0.32237"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.32737"
                        y3="-0.1991"
                        z3="1.09827"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.77538"
                        y3="-0.99712"
                        z3="0.09595"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.62607"
                        y3="-0.56312"
                        z3="-0.61085"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.35459"
                        y3="-2.30202"
                        z3="-0.25739"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.44948"
                        y3="-1.33993"
                        z3="-0.01479"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.37669"
                        y3="-0.51889"
                        z3="1.11513"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.14754"
                        y3="-3.1266"
                        z3="-0.31469"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.84925"
                        y3="-3.33779"
                        z3="0.10328"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.77977"
                        y3="-2.42558"
                        z3="1.17256"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.96326"
                        y3="-2.29829"
                        z3="-2.58119"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.65968"
                        y3="-2.3090"
                        z3="-2.11138"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.93001"
                        y3="-0.81677"
                        z3="-2.70172"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.11457"
                        y3="1.39002"
                        z3="-0.57598"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.78052"
                        y3="1.1617"
                        z3="-0.02665"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.28658"
                        y3="0.58373"
                        z3="-1.62097"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.50266"
                        y3="-0.7422"
                        z3="-2.64432"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.44867"
                        y3="0.09211"
                        z3="1.48736"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.50272"
                        y3="0.71313"
                        z3="-2.47579"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.46238"
                        y3="1.53062"
                        z3="1.66793"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.07164"
                        y3="3.42869"
                        z3="0.99608"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.18393"
                        y3="1.95778"
                        z3="1.57978"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.13211"
                        y3="4.35209"
                        z3="0.69778"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.19173"
                        y3="3.25987"
                        z3="-0.75526"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.13947"
                        y3="0.97668"
                        z3="-0.85513"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.21913"
                        y3="-0.53339"
                        z3="1.65545"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.20503"
                        y3="-1.21353"
                        z3="-1.3885"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.85878"
                        y3="-3.47347"
                        z3="0.2880"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C20H23NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.21709999999973</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/C20H23NO6/c1-4-20(2,3)15-6-8-16(9-7-15)26-11-12-27-18-10-5-14(19(22)23)13-17(18)21(24)25/h5-10,13,22H,4,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,26,14,15,16,17,23,19,20,24,25,10,18,22,21,27,8,7,3,6,4,5,1,2/E:(2,3)(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:50OOOO1O1O1NCCC3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s8;s8;s8;s8;s9;s10;s10;s14;s15;s1s16s17;s1;s2s19;s2;s7s21;s21;s22;s24;s23s25;s3s6s25;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s23;s24;s26;s3;/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-349.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=000289362.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000289362</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="50">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="50">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 4 5 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">18 19 20 21 27 50 7 7 27 22 9 10 11 12 13 28 29 14 15 30 31 32 33 34 35 36 37 38 16 39 17 40 18 41 18 42 20 43 44 45 46 22 23 24 26 47 25 48 26 27 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.3865 1.4561 1.4598 1.3542 1.3789 0.9962 1.2218 1.2175 1.2106 1.4666 1.5553 1.5289 1.5448 1.5397 1.5253 1.1075 1.1076 1.4063 1.4036 1.0958 1.0944 1.0944 1.0949 1.0957 1.0956 1.0972 1.0956 1.096 1.3928 1.0911 1.3987 1.0919 1.4055 1.0866 1.397 1.0839 1.5231 1.1048 1.1061 1.1108 1.107 1.4225 1.4107 1.4064 1.3829 1.0973 1.3951 1.1034 1.4173 1.4708 1.0977</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">18 20 27 4 4 5 9 9 9 10 10 11 8 8 8 13 13 28 8 8 14 8 8 8 30 30 31 8 8 8 33 33 34 9 9 9 36 36 37 10 10 16 10 10 17 14 14 18 15 15 18 1 1 16 1 1 1 20 20 43 2 2 2 19 19 45 2 2 22 7 7 21 21 21 26 22 22 25 24 24 26 23 23 25 3 3 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">19 21 50 5 22 22 10 11 12 11 12 12 13 28 29 28 29 29 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 39 17 40 40 18 41 41 18 42 42 16 17 17 20 43 44 43 44 44 19 45 46 45 46 46 22 23 23 21 24 24 26 47 47 25 48 48 26 27 27 25 49 49 6 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">118.0965 120.3342 112.2091 124.8702 117.0176 118.1121 110.7788 108.7475 108.8584 107.425 112.3222 108.6208 113.7282 108.8609 109.5693 109.5562 109.4617 105.3231 122.0219 119.4834 118.4694 111.0803 111.5073 111.9476 107.3852 107.0887 107.5907 111.952 110.9996 111.4938 106.9447 108.091 107.1171 111.626 111.0972 111.7401 107.5541 107.1858 107.4054 121.2686 120.3588 118.3724 121.7078 119.7049 118.5871 118.5625 121.4868 119.9504 118.1128 119.7482 122.139 112.6709 125.4523 121.8767 103.0355 108.4044 109.8631 112.6527 112.261 110.3119 111.0364 99.3032 110.4538 112.7963 112.3553 110.1852 114.1493 125.5331 120.3175 121.5749 119.159 119.266 119.6389 120.2021 120.1415 120.0126 119.3704 120.617 120.2641 121.622 118.1137 120.4958 120.6313 118.8728 119.4804 111.4635 129.0561</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="119">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">19 19 18 18 18 21 21 21 20 20 50 50 4 4 5 5 10 10 10 11 11 11 12 12 12 9 9 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 8 28 28 28 29 29 29 8 8 15 15 8 8 14 14 10 10 39 39 10 10 40 40 14 14 41 41 15 15 42 42 1 1 1 43 43 43 44 44 44 2 2 23 23 2 2 22 22 7 7 21 21 21 21 47 47 22 22 48 48 24 24 27 27 24 24 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 1 1 2 2 2 2 2 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">18 18 19 19 19 20 20 20 21 21 27 27 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">16 17 20 43 44 19 45 46 22 23 6 25 21 24 21 24 13 28 29 13 28 29 13 28 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 16 39 17 40 17 40 18 41 18 41 18 42 18 42 1 17 1 17 1 16 1 16 2 45 46 2 45 46 2 45 46 7 24 7 24 26 47 26 47 25 48 25 48 25 49 25 49 26 27 26 27 23 49 23 49 3 6 3 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">179.399 -0.5048 -175.6974 64.72 -55.8901 -76.9177 164.1577 48.4182 -175.8941 4.1426 -0.0525 179.9363 178.1518 -1.7483 -1.9896 178.1102 -58.1806 179.3706 64.674 -176.0215 61.5297 -53.1669 65.7982 -56.6507 -171.3473 136.4231 -45.4323 -104.9319 73.2126 14.4505 -167.405 178.8374 -61.4211 59.1765 58.8915 178.6331 -60.7694 -62.8323 56.9093 177.5069 173.0696 53.6436 -65.696 -63.8719 176.702 57.3624 54.8094 -64.6166 176.0438 56.2066 176.2536 -63.8114 178.2716 -61.6815 58.2536 -66.707 53.34 173.275 178.6833 -1.1278 0.5206 -179.2904 -178.7464 1.4258 -0.5359 179.6363 -0.2492 179.5719 179.5655 -0.6134 0.276 -179.8026 -179.8944 0.027 -179.9296 -0.0218 0.2465 -179.8458 179.905 0.0095 -0.0144 -179.9099 111.9617 -137.5805 -12.3016 -131.4365 -20.9787 104.3001 -6.1776 104.2802 -130.441 -0.6439 179.2561 179.3215 -0.7784 -179.3734 2.1446 0.6653 -177.8167 -179.8099 0.2067 0.2876 -179.6959 -0.0625 -179.9092 178.4205 -1.4262 0.3094 -179.8714 -179.7074 0.1118 -0.4287 179.4206 179.7458 -0.4048 -0.3048 179.6827 179.5181 -0.4944</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">267</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 21736 NPrTT= 111321 LenC2= 16666 LenP2D= 50721.</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= 316 RedAO= T EigKep= 4.09D-04 NBF= 316</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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 22 out of a maximum of 267</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="144">0.00230 0.00231 0.00269 0.00382 0.00426 0.00455 0.00531 0.00602 0.01151 0.01325 0.01501 0.01576 0.01740 0.01756 0.01885 0.01969 0.01979 0.02005 0.02017 0.02052 0.02060 0.02073 0.02081 0.02093 0.02101 0.02117 0.02126 0.02143 0.02203 0.02607 0.03004 0.03498 0.04733 0.04833 0.05157 0.05253 0.05272 0.05377 0.05477 0.05486 0.05511 0.05588 0.05611 0.05721 0.05951 0.06223 0.06435 0.08822 0.09310 0.11011 0.11761 0.12515 0.13496 0.14127 0.14315 0.15202 0.15704 0.15903 0.15918 0.15993 0.15996 0.15999 0.16001 0.16002 0.16003 0.16008 0.16012 0.16022 0.16034 0.16061 0.16123 0.16251 0.16452 0.21688 0.22006 0.22175 0.22468 0.22947 0.23064 0.23575 0.23786 0.24224 0.24425 0.24974 0.25011 0.25066 0.25085 0.25219 0.25614 0.25859 0.27418 0.28014 0.28264 0.28709 0.29731 0.30215 0.30540 0.32512 0.32862 0.32905 0.32939 0.33026 0.33140 0.33271 0.33859 0.33928 0.34029 0.34079 0.34153 0.34165 0.34169 0.34198 0.34275 0.34304 0.34321 0.34617 0.34730 0.35132 0.35257 0.35455 0.35557 0.36253 0.37261 0.38063 0.41138 0.41468 0.41628 0.41858 0.43975 0.44837 0.45080 0.45199 0.45652 0.46246 0.46658 0.47959 0.48300 0.48700 0.48905 0.55734 0.61621 0.67851 0.95418 0.99409</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.62399913D-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">0.00074443 0.00000027</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="257">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 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 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</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">0.000044 0.000008 0.002683 0.000744</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">-6.794036e-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 4 5 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">18 19 20 21 27 50 7 7 27 22 9 10 11 12 13 28 29 14 15 30 31 32 33 34 35 36 37 38 16 39 17 40 18 41 18 42 20 43 44 45 46 22 23 24 26 47 25 48 26 27 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4141 1.466 1.4817 1.3822 1.4024 0.9943 1.2955 1.2876 1.2555 1.4805 1.5691 1.547 1.5601 1.5508 1.5438 1.1093 1.1084 1.4207 1.4193 1.1052 1.1066 1.1051 1.1058 1.1057 1.1045 1.1051 1.1056 1.105 1.4094 1.0938 1.4121 1.0963 1.4117 1.0947 1.4151 1.0943 1.5245 1.1109 1.108 1.1028 1.1056 1.4321 1.422 1.4067 1.402 1.0922 1.4113 1.0924 1.4203 1.4834 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">18 20 27 4 4 5 9 9 9 10 10 11 8 8 8 13 13 28 8 8 14 8 8 8 30 30 31 8 8 8 33 33 34 9 9 9 36 36 37 10 10 16 10 10 17 14 14 18 15 15 18 1 1 16 1 1 1 20 20 43 2 2 2 19 19 45 2 2 22 7 7 21 21 21 26 22 22 25 24 24 26 23 23 25 3 3 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">19 21 50 5 22 22 10 11 12 11 12 12 13 28 29 28 29 29 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 39 17 40 40 18 41 41 18 42 42 16 17 17 20 43 44 43 44 44 19 45 46 45 46 46 22 23 23 21 24 24 26 47 47 25 48 48 26 27 27 25 49 49 6 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">117.5891 121.2522 109.0286 124.0608 116.9405 118.9723 110.2792 108.1221 109.4459 108.8796 112.2462 107.7481 115.5875 107.6635 108.6634 109.5108 108.9048 106.0931 122.9242 120.1868 116.8854 110.8893 110.2863 111.6135 108.2921 107.808 107.8233 111.4015 109.5528 112.4769 107.5215 108.0733 107.6216 111.1393 110.5167 111.839 107.8603 107.927 107.3854 121.84 120.0728 118.0869 122.3317 119.7521 117.9162 119.8837 121.0302 119.0859 119.2245 119.2333 121.5418 115.7609 124.4043 119.8343 108.36 109.8367 110.9336 108.9867 109.7428 108.9544 112.733 102.8905 111.2274 108.9846 111.3234 109.2955 117.5652 124.2771 118.1308 122.0403 116.807 121.1516 120.484 119.332 120.0932 120.0066 119.2563 120.737 119.2582 122.1258 118.6143 120.9363 120.5724 118.4904 121.9223 112.4501 125.6276</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">19 19 18 18 18 21 21 21 20 20 50 50 4 4 5 5 10 10 10 11 11 11 12 12 12 9 9 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 8 28 28 28 29 29 29 8 8 15 15 8 8 14 14 10 10 39 39 10 10 40 40 14 14 41 41 15 15 42 42 1 1 1 43 43 43 44 44 44 2 2 23 23 2 2 22 22 7 7 21 21 21 21 47 47 22 22 48 48 24 24 27 27 24 24 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 2 2 2 2 2 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">18 18 19 19 19 20 20 20 21 21 27 27 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">16 17 20 43 44 19 45 46 22 23 6 25 21 24 21 24 13 28 29 13 28 29 13 28 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 16 39 17 40 17 40 18 41 18 41 18 42 18 42 1 17 1 17 1 16 1 16 2 45 46 2 45 46 2 45 46 7 24 7 24 26 47 26 47 25 48 25 48 25 49 25 49 26 27 26 27 23 49 23 49 3 6 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">177.9596 -2.2839 -177.3201 63.7233 -56.7878 -95.3848 147.3751 30.4677 -165.5689 12.5057 -0.2449 179.7196 149.1487 -30.4853 -32.6421 147.7238 -61.3899 175.851 61.3556 179.6699 56.9108 -57.5846 62.5604 -60.1988 -174.6941 123.2826 -57.4344 -118.2401 61.043 0.9661 -179.7509 179.6409 -60.41 59.4217 59.8166 179.7657 -60.4026 -62.1593 57.7898 177.6215 174.5379 55.6994 -63.9446 -62.6741 178.4874 58.8435 57.1931 -61.6454 178.7106 56.901 176.6227 -63.7951 178.6761 -61.6021 57.98 -65.7165 54.0052 173.5874 179.0978 -0.6727 -0.2073 -179.9778 -179.2462 0.7091 0.0791 -179.9657 0.1698 -179.6693 179.9446 0.1056 0.0854 179.8596 -179.8706 -0.0964 179.7719 0.0036 -0.3859 179.8458 -179.8746 -0.1275 0.3565 -179.8963 83.2813 -163.1447 -42.5194 -157.2267 -43.6527 76.9726 -37.9885 75.5855 -163.7893 -3.5603 176.0581 178.2438 -2.1378 -176.9581 6.5034 1.1064 -175.4321 -178.6465 1.4586 1.716 -178.1789 0.3308 -179.3169 176.8429 -2.8048 -0.2333 179.3038 179.66 -0.8029 -0.7879 178.867 179.6587 -0.6865 -0.4791 179.4839 179.0609</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="0.717569"
                                 y3="1.973903"
                                 z3="-0.458178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.138502"
                                 y3="2.693683"
                                 z3="1.052735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.456741"
                                 y3="-2.591693"
                                 z3="0.518942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.343846"
                                 y3="1.430685"
                                 z3="3.010969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.802585"
                                 y3="2.923328"
                                 z3="2.741895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.993293"
                                 y3="-3.094404"
                                 z3="-1.098254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.340521"
                                 y3="1.866364"
                                 z3="2.466685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.361735"
                                 y3="-1.332309"
                                 z3="-0.647806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.582576"
                                 y3="-0.652429"
                                 z3="0.035093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.132801"
                                 y3="-0.424643"
                                 z3="-0.589766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.018213"
                                 y3="-2.625943"
                                 z3="0.123463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.744068"
                                 y3="-1.707409"
                                 z3="-2.091372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.960426"
                                 y3="0.691185"
                                 z3="-0.580155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.286259"
                                 y3="-0.243936"
                                 z3="-1.698055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.808631"
                                 y3="0.223158"
                                 z3="0.612418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.155494"
                                 y3="0.565546"
                                 z3="-1.619696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.680971"
                                 y3="1.043045"
                                 z3="0.72485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.867831"
                                 y3="1.201947"
                                 z3="-0.399949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.301525"
                                 y3="2.676642"
                                 z3="0.7474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.023224"
                                 y3="3.306902"
                                 z3="0.337803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.601615"
                                 y3="1.47621"
                                 z3="0.682495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.747395"
                                 y3="1.044488"
                                 z3="1.406681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.044254"
                                 y3="0.657854"
                                 z3="-0.322365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.327375"
                                 y3="-0.199095"
                                 z3="1.098271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.77538"
                                 y3="-0.997117"
                                 z3="0.095948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.62607"
                                 y3="-0.563122"
                                 z3="-0.610845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.354593"
                                 y3="-2.302025"
                                 z3="-0.257388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.449475"
                                 y3="-1.339926"
                                 z3="-0.014791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.779769"
                                 y3="-2.425581"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.96326"
                                 y3="-2.298294"
                                 z3="-2.581192">
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                           <atom elementType="H"
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                                 x3="6.659679"
                                 y3="-2.308995"
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                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
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                           <atom elementType="H"
                                 id="a37"
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                                 y3="1.161703"
                                 z3="-0.026647">
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                           <atom elementType="H"
                                 id="a42"
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                                 z3="1.667928">
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                           </atom>
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                                 id="a43"
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                                 y3="3.428687"
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                                 y3="1.957778"
                                 z3="1.57978">
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                                 id="a45"
                                 x3="-1.132105"
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                                 id="a46"
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                                 id="a47"
                                 x3="-1.13947"
                                 y3="0.976683"
                                 z3="-0.855127">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.219134"
                                 y3="-0.533388"
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                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.205025"
                                 y3="-1.213528"
                                 z3="-1.388499">
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.858783"
                                 y3="-3.473473"
                                 z3="0.2880">
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C20H23NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">350.21709999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO6/c1-4-20(2,3)15-6-8-16(9-7-15)26-11-12-27-18-10-5-14(19(22)23)13-17(18)21(24)25/h5-10,13,22H,4,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,26,14,15,16,17,23,19,20,24,25,10,18,22,21,27,8,7,3,6,4,5,1,2/E:(2,3)(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:50OOOO1O1O1NCCC3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s8;s8;s8;s8;s9;s10;s10;s14;s15;s1s16s17;s1;s2s19;s2;s7s21;s21;s22;s24;s23s25;s3s6s25;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s23;s24;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3028536 0.0756335 0.0650557</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
                             dataType="xsd:double"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.0578 -0.0828 -2.0139</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4446</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-166.9082 -157.1881 -168.2230</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.4353 16.8817 -9.9550</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8018 6.9183 -4.1166 11.4353 16.8817 -9.9550</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.8769 -95.3483 -118.2116 -22.1894 -169.4671 -104.9096 57.3364 -60.3165 -28.6130 77.8090</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15961.8128 -3158.3293 -1835.5045 1011.9240 1776.6073 702.7548 -660.6376 1497.6309 -635.8731 -3120.3254 -3330.0479 -967.7479 -415.7572 496.8543 281.7532</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.633977"
                                 y3="1.603861"
                                 z3="-0.024182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.001798"
                                 y3="2.232074"
                                 z3="1.57706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.21677"
                                 y3="-2.105582"
                                 z3="-0.512853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.497848"
                                 y3="0.967967"
                                 z3="3.16388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.316628"
                                 y3="1.302701"
                                 z3="3.742728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.899557"
                                 y3="-2.014404"
                                 z3="-2.426412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.233586"
                                 y3="1.016473"
                                 z3="2.885273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="5.694884"
                                 y3="-1.247725"
                                 z3="-0.389424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.884842"
                                 y3="-0.243106"
                                 z3="-0.581255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.354555"
                                 y3="-0.480445"
                                 z3="-0.299662">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.923798"
                                 y3="-2.021881"
                                 z3="0.945608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.702365"
                                 y3="-2.283378"
                                 z3="-1.543704">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="6.834056"
                                 y3="0.61335"
                                 z3="-1.86466">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.262029"
                                 y3="-0.729874"
                                 z3="-1.172885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
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                                 y3="0.513533"
                                 z3="0.695894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="2.04409"
                                 y3="-0.029902"
                                 z3="-1.058681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.957025"
                                 y3="1.230045"
                                 z3="0.82873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a18"
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.412845"
                                 y3="2.598973"
                                 z3="1.029341">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.016621"
                                 y3="3.115109"
                                 z3="0.909959">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a21"
                                 x3="-2.695359"
                                 y3="1.26818"
                                 z3="0.869647">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
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                                 id="a23"
                                 x3="-2.370092"
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                           <atom elementType="C"
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                                 x3="-4.647324"
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                           <atom elementType="C"
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                                 x3="-4.316732"
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.166896"
                                 y3="-0.085266"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.127152"
                                 y3="-1.626273"
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                           <atom elementType="H"
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                           <atom elementType="H"
                                 id="a29"
                                 x3="6.926004"
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                              <property dictRef="g:atomicType">
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                                 y3="-2.740822"
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                           <atom elementType="H"
                                 id="a32"
                                 x3="5.972236"
                                 y3="-1.335961"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a33"
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                           </atom>
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                                 id="a48"
                                 x3="-5.529325"
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                                 id="a49"
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                                 y3="-0.412385"
                                 z3="-2.132464">
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                                 id="a50"
                                 x3="-6.72515"
                                 y3="-2.755895"
                                 z3="-1.067178">
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                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C20H23NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">350.21709999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO6/c1-4-20(2,3)15-6-8-16(9-7-15)26-11-12-27-18-10-5-14(19(22)23)13-17(18)21(24)25/h5-10,13,22H,4,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,26,14,15,16,17,23,19,20,24,25,10,18,22,21,27,8,7,3,6,4,5,1,2/E:(2,3)(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:50OOOO1O1O1NCCC3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s8;s8;s8;s8;s9;s10;s10;s14;s15;s1s16s17;s1;s2s19;s2;s7s21;s21;s22;s24;s23s25;s3s6s25;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s23;s24;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.946155 10.909608 2.208927 3.523639 2.865023 2.741263 1.105814 4.166911 2.882001 4.213044 4.205950 5.223865 5.216108 7.641859 8.883942 9.062331 9.968114 8.344893 10.229755 9.606931 8.638146 10.166777 3.746191 4.361852 2.545018 3.042668 3.781907 0.000000 7.637667 10.519462 12.965889 13.605106 12.048160 11.642524 12.397020 2.185238 2.739824 3.521544 2.750598 1.105683 3.413023 4.015276 4.736275 5.424240 5.987956 6.270938 8.670773 10.018832 10.510810 11.501957 9.826733 11.860203 11.263129 10.227499 11.875315 2.482723 3.733404 3.141909 2.504689 3.760023 1.783695 0.000000 6.472244 9.481082 11.915109 12.713565 11.279113 10.424864 11.512805 2.221360 2.851553 2.850748 3.503887 1.104451 2.841533 2.852486 4.204760 4.179012 5.210926 5.196062 7.634841 8.884513 9.413867 10.493113 8.588747 10.821146 10.116014 8.972479 10.727881 3.185302 3.875526 3.796585 3.769775 4.389869 1.788973 1.783737 0.000000 5.606817 8.698459 12.630516 12.477255 10.813252 11.271201 11.211614 2.887277 2.198852 2.791961 4.306422 3.500888 1.105092 3.343727 3.208105 4.130248 4.023447 4.424458 6.381857 7.711742 9.031733 10.328996 8.400560 10.986085 10.471201 9.185641 11.395407 3.107981 2.563092 5.039301 4.816961 4.507824 4.396260 4.068986 3.093525 0.000000 7.288331 10.317412 14.376371 14.112406 12.349121 13.023342 12.832807 3.578703 2.191318 4.101405 4.724499 4.131426 1.105573 4.922357 4.432000 5.851898 5.444218 6.080496 7.927748 9.303207 10.730594 12.018895 10.158332 12.713969 12.231954 10.961045 13.154593 2.536455 2.478140 5.681024 4.872772 4.865437 5.203299 4.243087 3.868095 1.786880 0.000000 7.036505 10.164699 13.481262 13.787704 12.195167 11.980527 12.537915 2.950075 2.207573 3.587311 4.344598 2.854747 1.104991 4.046520 4.453425 5.156797 5.488480 5.787364 7.964942 9.279590 10.349528 11.584761 9.602159 12.102025 11.469626 10.208974 12.237029 2.532808 3.105379 5.096451 4.493141 4.865950 3.893607 3.030544 2.292492 1.787167 1.781389 0.000000 4.545696 7.413813 9.695371 10.514152 9.204717 8.279776 9.340078 2.831612 3.991960 2.184483 3.917711 2.518467 4.068345 1.093760 3.422005 2.152726 3.911359 3.419986 5.851359 6.961488 7.220092 8.265587 6.361698 8.555336 7.850358 6.718314 8.507618 4.734276 4.642318 3.767620 4.673617 4.594427 2.310584 3.600524 2.271074 3.693376 5.161518 3.937058 0.000000 4.651095 7.140109 11.709410 10.627759 8.639826 10.945345 9.336590 2.768233 2.917248 2.181900 2.957324 4.280588 3.752353 3.422545 1.096302 3.902922 2.155300 3.420706 4.942142 6.465711 7.710317 8.818877 7.578460 9.694833 9.587172 8.565464 10.713304 3.797289 2.256230 3.497464 3.861829 2.342425 4.718660 4.924089 4.718087 3.468292 4.286194 4.655464 4.344128 0.000000 2.577999 5.232120 7.754196 8.392490 7.270455 6.399267 7.248523 4.791527 5.792164 3.466471 5.710174 4.941446 5.690530 2.185264 3.901525 1.094693 3.432504 2.166492 4.039550 4.815041 4.928847 6.064455 3.955932 6.388286 5.676909 4.421482 6.504424 6.746513 6.104624 5.445948 6.678362 6.039374 4.692335 6.043678 4.663057 4.901732 6.655310 5.796409 2.488792 4.997478 0.000000 2.796451 4.874706 10.186576 8.566763 6.573933 9.625241 7.277192 4.740227 5.093006 3.458467 5.084038 6.020153 5.453361 3.911982 2.168145 3.448116 1.094349 2.195566 2.596633 4.105583 5.657233 6.832189 5.742173 7.879234 7.934674 6.940389 9.229047 6.105138 4.542377 5.251141 6.119763 4.550646 6.230500 6.898380 6.221348 4.722991 5.984657 6.291390 5.005542 2.459810 4.349130 0.000000 2.118552 3.414971 9.306738 7.418236 5.687154 8.780192 6.203402 6.684533 7.007123 5.231016 7.283259 7.736814 6.954973 5.134067 4.238246 4.098113 2.883975 2.782496 1.110852 2.158692 4.391292 5.708290 4.550030 6.848044 6.941973 5.908190 8.328904 8.091461 6.574885 7.367205 8.340945 6.878162 7.890950 8.721293 7.675712 5.989470 7.433938 7.679641 6.123974 4.741772 4.530996 2.392428 0.000000 2.130102 2.610764 8.405826 6.283329 4.328922 8.194740 5.007582 6.612751 7.244698 5.169317 6.878317 7.671275 7.538498 5.084612 4.174973 4.062824 2.830582 2.748611 1.107981 2.166284 3.575739 4.677679 4.060729 5.869438 6.170448 5.375751 7.584853 8.266416 6.812363 6.735319 7.969921 6.437502 7.618470 8.655907 7.819746 6.702623 8.157615 8.244629 6.076277 4.675091 4.508385 2.342215 1.805873 0.000000 3.361449 2.034824 8.249029 5.627495 4.195490 8.153575 4.583019 8.824978 9.305243 7.318883 9.309006 9.781753 9.277771 7.001262 6.400759 5.749473 4.992302 4.578260 2.152664 1.102783 3.266286 4.344572 3.945097 5.613222 6.022498 5.304846 7.477998 10.384501 8.891813 9.214528 10.399391 8.905155 9.770259 10.812896 9.722050 8.292327 9.790866 9.940450 7.898153 6.929318 5.840618 4.483185 2.375736 2.594194 0.000000 2.566714 2.145668 7.319359 5.836469 4.815870 6.813571 4.799753 8.338001 8.920492 6.794822 9.029904 9.055805 8.728330 6.164745 6.184267 4.798611 4.824008 3.951893 2.184513 1.105586 2.667273 4.005410 2.686120 4.975382 4.977625 3.987601 6.338249 10.016907 8.714619 8.887634 10.119076 8.834665 8.989557 10.134761 8.847914 7.695372 9.343539 9.222001 6.906573 6.943322 4.611254 4.702757 2.628859 3.082931 1.801169 0.000000 2.308567 2.744572 5.826632 5.750344 5.021005 4.964804 4.715272 7.592738 8.482215 6.094830 8.284108 8.004675 8.371158 5.121291 5.899434 3.728536 4.751945 3.470785 3.029511 2.662281 2.176295 3.439037 1.092151 3.922014 3.443414 2.166570 4.662839 9.520447 8.513097 7.944990 9.350186 8.326266 7.722440 9.109444 7.789593 7.422369 9.187052 8.659570 5.623041 6.861431 3.154918 5.072343 3.854226 3.699879 3.720442 2.209219 0.000000 6.700184 4.566781 2.432698 2.460416 3.823914 4.030892 2.634322 11.368454 12.565152 10.016652 11.540173 11.703715 12.829032 9.137241 9.785874 7.961762 8.707180 7.713658 6.781593 5.895323 3.454756 2.162021 3.923301 1.092441 2.182004 3.440893 2.776686 13.488547 12.544009 10.838033 12.561195 11.532218 11.074813 12.735001 11.759742 12.016283 13.731779 13.107919 9.500390 10.601787 7.408921 8.806450 7.822425 6.752048 6.465327 5.976591 5.014355 0.000000 4.591366 4.645570 4.051511 6.053571 6.133801 2.570052 5.382117 8.820779 9.919858 7.493972 9.493567 8.834379 9.803064 6.255740 7.678253 5.085013 6.775401 5.404887 5.487867 5.028935 3.447273 3.903512 2.173866 3.426324 2.167768 1.094798 2.674644 10.859853 10.168342 8.962369 10.475795 9.763354 8.317537 9.902468 8.560073 8.953116 10.732155 9.847386 6.355207 8.720181 4.143175 7.292680 6.349713 6.003442 6.021475 4.508630 2.506914 4.336619 0.000000 8.616964 7.360835 0.994300 5.768472 7.157193 2.393767 6.005041 12.529612 13.848542 11.336958 12.829106 12.445621 13.994279 10.191157 11.507653 9.183174 10.640804 9.432400 9.166296 8.424076 6.015288 5.168457 5.690971 3.762164 3.255517 4.449287 1.965874 14.687137 14.084348 12.032180 13.744817 13.096654 11.670012 13.422041 12.370644 13.249916 14.991353 14.010579 10.194095 12.462098 8.351150 11.030435 10.190630 9.322421 9.189761 8.185515 6.607989 3.393840 4.601158 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3060738 0.0681353 0.0607842</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= 291 291 292 292 292 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 21736 NPrTT= 111321 LenC2= 16265 LenP2D= 49280.</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= 316 RedAO= T EigKep= 4.57D-04 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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= 296 296 296 296 297 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.64223995003</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.72815993373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085919983703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.30347275788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.424687175857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.95576783861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.652295080731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.39766730995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.558100528661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.23771268168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.840045371739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.27573694926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038024267578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.28549607123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009759121967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.28660930025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001113229020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.28668548219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076181936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.28672021202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034729830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.28685416349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133951477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.28661067120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000243492292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.28689639346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000285722261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.28690681703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010423564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.28690717553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000358507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.28691063497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003459440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.28691078077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.28691079550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.28691079688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.28691079699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.28691079705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</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">-1280.28691080</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.275872874223e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.749009831219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.813394027815e+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=      322010 IEndB=      322010 NGot=   939524096 MDV=   939318899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939318899 LenY=   939218602</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">1.98989009e+00 -3.25941861e-02 -7.92331618e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.004408192 0.004047181 -0.001989801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008605974 0.010151750 -0.004649445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023147081 -0.000750319 0.019812568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.082198330 -0.037221188 0.043295379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034615898 0.085751248 0.031040080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031310010 -0.037854559 -0.052502448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028150723 -0.038663039 -0.050437546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004035291 -0.004701574 0.001576156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001145727 -0.002870015 0.004273680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008518765 -0.004419250 -0.000512944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001055249 -0.003761901 0.000026700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000283795 0.001141411 -0.001317001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002644209 0.005046677 -0.001080558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000870700 -0.003888274 -0.009029602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003121086 -0.000901613 0.005810012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002888100 -0.001918920 0.002013092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000124510 0.000753331 0.003928306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004547831 -0.000423213 -0.012692495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003145836 0.002155355 -0.010100672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006201554 0.017837656 0.011345659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008847426 -0.001447015 0.007479733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002993318 -0.020281854 -0.015333648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011014712 0.008107440 -0.006018677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012112022 0.006092040 0.014611455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007342244 -0.003853625 -0.008701213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003924086 -0.012600173 -0.005375682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020675587 0.024911383 0.034821031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000272246 -0.001633735 -0.000608574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015993 -0.000096782 0.000194322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005378920 -0.002506343 -0.003140631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007358990 -0.004214068 -0.000581706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001291114 0.002686211 0.006889326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004789743 -0.003777755 -0.002883592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005170583 -0.003705161 0.002133836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000024335 0.004478479 -0.004294762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003853017 0.002823421 0.000823539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005218051 0.002747783 0.002991542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002534034 -0.000607377 -0.005245994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001244549 -0.000351843 -0.001227514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000714653 0.000193272 0.001824031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003746663 0.001642106 -0.002985812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001928556 0.003538829 0.005668853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000570923 0.001852924 0.003582345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002049278 0.003019656 0.003297236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006356558 -0.003265759 -0.005783296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004669408 0.000541693 0.001022407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002437623 -0.000028944 0.002218475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006038055 0.002473813 -0.003736189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001250735 0.000514017 0.001470607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004578737 0.003236625 -0.001920571</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.085751248</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015627877</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">-1280.32031518964</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32033937166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024182022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32033664651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002725151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32033952001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002873507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32033960859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32033962886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32033963169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32033963194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32033963190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32033963195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-1280.32033963</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.274265120479e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.641429389643e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.760670931697e+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=      322010 IEndB=      322010 NGot=   939524096 MDV=   939318899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939318899 LenY=   939218602</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="316">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="316">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="316">-18.827151 -18.817894 -18.809323 -18.797145 -18.794907 -18.772707 -14.208676 -10.047040 -10.013946 -9.989958 -9.982373 -9.981533 -9.973385 -9.946701 -9.945453 -9.942702 -9.934974 -9.921648 -9.916594 -9.913966 -9.912208 -9.911115 -9.910082 -9.894941 -9.885430 -9.885105 -9.881036 -1.105735 -1.023214 -1.008377 -0.983360 -0.948960 -0.942654 -0.824030 -0.789255 -0.756833 -0.747913 -0.735761 -0.714390 -0.686473 -0.673192 -0.658406 -0.647827 -0.631576 -0.619642 -0.603590 -0.577722 -0.563686 -0.557584 -0.545113 -0.535614 -0.514008 -0.501113 -0.494849 -0.492610 -0.474006 -0.458344 -0.455221 -0.448293 -0.438601 -0.429579 -0.428436 -0.421587 -0.416484 -0.412073 -0.409240 -0.403765 -0.402061 -0.398968 -0.387922 -0.386744 -0.380211 -0.370548 -0.365431 -0.362273 -0.353069 -0.345119 -0.343610 -0.337592 -0.334103 -0.328467 -0.317988 -0.316522 -0.307542 -0.304972 -0.298481 -0.293037 -0.283397 -0.283327 -0.275297 -0.271358 -0.267556 -0.262133 -0.249781 -0.242365 -0.234731 -0.234058 -0.227264 -0.200750 -0.131521 -0.099573 -0.060851 -0.046976 -0.032791 -0.009950 0.015568 0.031792 0.034808 0.058153 0.064893 0.075837 0.077606 0.087777 0.088998 0.091784 0.093680 0.102994 0.108697 0.115682 0.121716 0.123008 0.124478 0.132715 0.137470 0.140952 0.143324 0.148056 0.149491 0.153594 0.157449 0.160210 0.163665 0.169060 0.176043 0.177424 0.185086 0.186571 0.187933 0.190268 0.193629 0.198345 0.202367 0.207559 0.217462 0.218032 0.223911 0.229195 0.232289 0.237297 0.242299 0.248745 0.252394 0.256426 0.263662 0.267043 0.268581 0.275448 0.277138 0.283465 0.293708 0.301843 0.306610 0.308947 0.313290 0.317905 0.324105 0.327309 0.334017 0.343124 0.344359 0.352929 0.353877 0.356042 0.360902 0.364367 0.368871 0.374701 0.379971 0.384963 0.386954 0.393997 0.399492 0.402749 0.410117 0.411739 0.412225 0.415805 0.417560 0.431074 0.431992 0.440756 0.442726 0.450831 0.454233 0.465013 0.469246 0.472523 0.490182 0.492490 0.495027 0.509094 0.523342 0.526389 0.529847 0.536271 0.550852 0.562947 0.567669 0.578916 0.589396 0.591703 0.598763 0.612555 0.620621 0.625860 0.629589 0.636591 0.643802 0.654100 0.663009 0.669392 0.685257 0.692261 0.710556 0.723876 0.737633 0.764235 0.770186 0.780654 0.789271 0.798250 0.814595 0.824881 0.829764 0.852848 0.858709 0.873623 0.881390 0.883505 0.886343 0.907004 0.917262 0.942619 0.947146 0.951787 0.961988 0.967693 0.978801 0.987944 1.000548 1.025036 1.028251 1.038823 1.050371 1.056169 1.059320 1.071114 1.084209 1.091519 1.094592 1.105392 1.110108 1.117020 1.138706 1.145607 1.158266 1.166740 1.169970 1.187815 1.209997 1.238796 1.249120 1.262279 1.265364 1.294550 1.318993 1.338696 1.361060 1.367543 1.372702 1.448996 1.466348 1.504907 1.568074 1.577048 1.704315 1.718180 1.793741 1.810299 22.219923 22.312630 22.457035 22.464919 22.523844 22.539986 22.568167 22.571284 22.574466 22.592031 22.614486 22.632473 22.639123 22.648418 22.673227 22.695221 22.717367 22.729426 22.756672 22.787980 31.336364 41.452901 41.455884 41.525170 41.535961 41.549911 41.554619</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="316">29.115413 29.116169 29.116103 29.116694 29.116940 29.117201 22.047173 15.956765 15.956273 15.957756 15.958050 15.953386 15.956728 15.953377 15.953123 15.954141 15.953442 15.960228 15.954179 15.955120 15.954165 15.953996 15.954481 15.958217 15.956062 15.956414 15.957321 2.492577 2.506271 2.522316 2.547072 2.824401 2.845243 1.624598 1.494052 1.678677 1.595230 1.644763 1.706675 1.588073 1.636457 1.499966 1.957231 1.747073 1.350784 1.746980 1.554894 1.418107 1.503193 1.508917 1.960174 1.612497 1.291359 1.660358 1.738030 1.760807 1.813098 1.688346 1.538866 1.449960 1.585750 2.098428 1.534777 1.452326 1.606242 1.435155 1.293183 1.197226 1.392645 1.280669 1.561824 1.151778 1.277113 1.236489 1.246942 1.555944 1.412325 1.990239 1.136900 1.102194 1.538753 1.394445 1.474083 1.864263 1.316333 1.828101 1.381300 1.394137 2.235315 1.478014 1.365991 1.464952 2.489888 2.380446 2.458795 1.171263 1.969384 2.374848 1.638139 2.536727 1.968655 1.695191 1.366160 1.622525 2.167094 2.300041 1.849313 1.797300 2.197278 1.709013 1.352089 1.244349 1.837813 1.632197 1.113722 1.473424 1.714704 1.197536 1.661952 1.202265 1.587535 1.417172 1.321183 1.766703 1.033480 1.358416 1.749166 1.886283 1.211502 1.717720 1.680750 1.493247 1.802429 1.492121 1.309780 1.372394 1.861152 2.040331 1.085332 1.171433 1.149622 1.336168 1.158736 1.464514 1.846304 1.538902 1.541318 1.427261 1.519581 1.559277 1.761680 1.477030 1.866980 1.390006 1.626585 1.653260 1.681070 1.654002 1.715450 1.469298 1.654281 1.391371 1.441232 1.564342 1.754473 1.742384 1.709983 1.649820 1.515488 1.459125 2.168840 1.930388 1.933667 1.865078 1.700630 2.031880 2.162476 2.052947 2.114491 1.804863 1.917656 2.036191 1.954679 1.918609 2.033507 2.061339 1.800419 1.931727 2.015448 2.170199 1.950368 1.728757 2.029160 1.989680 2.065397 2.037260 2.153002 2.431279 2.063924 2.249707 2.077244 1.852954 1.972470 2.451367 1.724315 1.978401 2.513508 1.896460 1.953740 3.312844 2.539816 2.322562 2.811745 2.262185 2.568750 2.621765 2.389518 2.261817 2.629606 2.179375 2.419227 2.232581 2.375721 2.432317 2.418511 2.032621 2.397892 2.500767 2.474022 2.506068 2.798373 2.581337 2.696915 2.668598 2.441119 2.676253 2.829521 2.865366 2.737419 2.795711 2.789154 2.893204 2.912168 2.905954 3.026266 3.016021 2.908969 2.874482 2.843341 2.969037 2.896945 2.936366 3.011166 2.866848 2.765084 2.813112 2.841448 2.831388 2.669461 2.853120 2.724871 2.706180 2.738058 2.936868 2.696048 2.611876 2.691603 2.907863 3.013414 2.702449 2.891427 2.758592 2.888013 2.765353 2.890993 2.961057 3.334604 3.254798 2.895816 2.733356 3.054535 3.066319 3.016698 4.954540 4.835206 5.250316 5.233718 5.434224 5.360478 57.411403 57.407383 57.407297 57.406806 57.410092 57.406539 57.387600 57.405526 57.406655 57.399609 57.400910 57.397067 57.393382 57.392952 57.390872 57.400466 57.389732 57.398867 57.384296 57.383169 80.066740 105.853615 105.851365 105.841994 105.841290 105.840593 105.840567</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.274265120479D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16421.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T15:32:10.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O O N C C C C C C C C C C C C C C C C C C C C 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="50">-0.304936 -0.201869 -0.448337 -0.191556 -0.154648 -0.223792 0.027327 0.196343 -0.387864 0.475002 -0.732653 -0.793209 -0.727952 -0.379641 -0.386458 -0.441915 -0.415966 0.394470 -0.291172 -0.375970 0.262541 0.181003 -0.296059 -0.449874 0.291619 -0.402280 0.113812 0.202893 0.191136 0.225380 0.214597 0.222826 0.213145 0.224497 0.230219 0.238184 0.216109 0.222012 0.247809 0.232439 0.250979 0.252423 0.237215 0.247158 0.245260 0.244068 0.315282 0.327563 0.274694 0.388146</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-18.77271 -14.20868 -10.04704 -10.01395 -9.98996 -9.98237 -9.98153 -9.97339 -9.94670 -9.94545 -9.94270 -9.93497 -9.92165 -9.91659 -9.91397 -9.91221 -9.91112 -9.91008 -9.89494 -9.88543 -9.88511 -9.88104 -1.10573 -1.02321 -1.00838 -0.98336 -0.94896 -0.94265 -0.82403 -0.78925 -0.75683 -0.74791 -0.73576 -0.71439 -0.68647 -0.67319 -0.65841 -0.64783 -0.63158 -0.61964 -0.60359 -0.57772 -0.56369 -0.55758 -0.54511 -0.53561 -0.51401 -0.50111 -0.49485 -0.49261 -0.47401 -0.45834 -0.45522 -0.44829 -0.43860 -0.42958 -0.42844 -0.42159 -0.41648 -0.41207 -0.40924 -0.40377 -0.40206 -0.39897 -0.38792 -0.38674 -0.38021 -0.37055 -0.36543 -0.36227 -0.35307 -0.34512 -0.34361 -0.33759 -0.33410 -0.32847 -0.31799 -0.31652 -0.30754 -0.30497 -0.29848 -0.29304 -0.28340 -0.28333 -0.27530 -0.27136 -0.26756 -0.26213 -0.24978 -0.24237 -0.23473 -0.23406 -0.22726 -0.20075</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="217">-0.13152 -0.09957 -0.06085 -0.04698 -0.03279 -0.00995 0.01557 0.03179 0.03481 0.05815 0.06489 0.07584 0.07761 0.08778 0.08900 0.09178 0.09368 0.10299 0.10870 0.11568 0.12172 0.12301 0.12448 0.13272 0.13747 0.14095 0.14332 0.14806 0.14949 0.15359 0.15745 0.16021 0.16367 0.16906 0.17604 0.17742 0.18509 0.18657 0.18793 0.19027 0.19363 0.19834 0.20237 0.20756 0.21746 0.21803 0.22391 0.22919 0.23229 0.23730 0.24230 0.24874 0.25239 0.25643 0.26366 0.26704 0.26858 0.27545 0.27714 0.28346 0.29371 0.30184 0.30661 0.30895 0.31329 0.31790 0.32410 0.32731 0.33402 0.34312 0.34436 0.35293 0.35388 0.35604 0.36090 0.36437 0.36887 0.37470 0.37997 0.38496 0.38695 0.39400 0.39949 0.40275 0.41012 0.41174 0.41222 0.41581 0.41756 0.43107 0.43199 0.44076 0.44273 0.45083 0.45423 0.46501 0.46925 0.47252 0.49018 0.49249 0.49503 0.50909 0.52334 0.52639 0.52985 0.53627 0.55085 0.56295 0.56767 0.57892 0.58940 0.59170 0.59876 0.61255 0.62062 0.62586 0.62959 0.63659 0.64380 0.65410 0.66301 0.66939 0.68526 0.69226 0.71056 0.72388 0.73763 0.76424 0.77019 0.78065 0.78927 0.79825 0.81459 0.82488 0.82976 0.85285 0.85871 0.87362 0.88139 0.88351 0.88634 0.90700 0.91726 0.94262 0.94715 0.95179 0.96199 0.96769 0.97880 0.98794 1.00055 1.02504 1.02825 1.03882 1.05037 1.05617 1.05932 1.07111 1.08421 1.09152 1.09459 1.10539 1.11011 1.11702 1.13871 1.14561 1.15827 1.16674 1.16997 1.18781 1.21000 1.23880 1.24912 1.26228 1.26536 1.29455 1.31899 1.33870 1.36106 1.36754 1.37270 1.44900 1.46635 1.50491 1.56807 1.57705 1.70431 1.71818 1.79374 1.81030 22.21992 22.31263 22.45703 22.46492 22.52384 22.53999 22.56817 22.57128 22.57447 22.59203 22.61449 22.63247 22.63912 22.64842 22.67323 22.69522 22.71737 22.72943 22.75667 22.78798 31.33636 41.45290 41.45588 41.52517 41.53596 41.54991 41.55462</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="316">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.21709999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H23NO6/c1-4-20(2,3)15-6-8-16(9-7-15)26-11-12-27-18-10-5-14(19(22)23)13-17(18)21(24)25/h5-10,13,22H,4,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,26,14,15,16,17,23,19,20,24,25,10,18,22,21,27,8,7,3,6,4,5,1,2/E:(2,3)(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:50OOOO1O1O1NCCC3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s8;s8;s8;s8;s9;s10;s10;s14;s15;s1s16s17;s1;s2s19;s2;s7s21;s21;s22;s24;s23s25;s3s6s25;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s23;s24;s26;s3;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289362</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-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">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H23NO6)]</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="O"
                        id="a1"
                        x3="0.63398"
                        y3="1.60386"
                        z3="-0.02418"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0018"
                        y3="2.23207"
                        z3="1.57706"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.21677"
                        y3="-2.10558"
                        z3="-0.51285"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.49785"
                        y3="0.96797"
                        z3="3.16388"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.31663"
                        y3="1.3027"
                        z3="3.74273"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.89956"
                        y3="-2.0144"
                        z3="-2.42641"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.23359"
                        y3="1.01647"
                        z3="2.88527"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.69488"
                        y3="-1.24772"
                        z3="-0.38942"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.88484"
                        y3="-0.24311"
                        z3="-0.58126"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.35456"
                        y3="-0.48045"
                        z3="-0.29966"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.9238"
                        y3="-2.02188"
                        z3="0.94561"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.70237"
                        y3="-2.28338"
                        z3="-1.5437"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.83406"
                        y3="0.61335"
                        z3="-1.86466"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.26203"
                        y3="-0.72987"
                        z3="-1.17288"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.16652"
                        y3="0.51353"
                        z3="0.69589"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.04409"
                        y3="-0.0299"
                        z3="-1.05868"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.95703"
                        y3="1.23005"
                        z3="0.82873"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.88866"
                        y3="0.95241"
                        z3="-0.0568"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.41285"
                        y3="2.59897"
                        z3="1.02934"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.01662"
                        y3="3.11511"
                        z3="0.90996"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.69536"
                        y3="1.26818"
                        z3="0.86965"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.83881"
                        y3="0.67881"
                        z3="1.49891"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.37009"
                        y3="0.85544"
                        z3="-0.45164"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.64732"
                        y3="-0.2487"
                        z3="0.81709"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.31673"
                        y3="-0.6408"
                        z3="-0.49771"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.1669"
                        y3="-0.08527"
                        z3="-1.11937"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.12715"
                        y3="-1.62627"
                        z3="-1.2543"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.82639"
                        y3="-0.82938"
                        z3="-0.5641"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.9260"
                        y3="0.43006"
                        z3="0.2983"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.10477"
                        y3="-2.74082"
                        z3="1.12969"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.87636"
                        y3="-2.58355"
                        z3="0.90493"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.97224"
                        y3="-1.33596"
                        z3="1.81076"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.93631"
                        y3="-3.06569"
                        z3="-1.38888"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.68689"
                        y3="-2.78497"
                        z3="-1.58445"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.52296"
                        y3="-1.81843"
                        z3="-2.52933"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.89416"
                        y3="1.19185"
                        z3="-1.9208"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.67531"
                        y3="1.33039"
                        z3="-1.88554"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.90645"
                        y3="-0.0072"
                        z3="-2.77608"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.35006"
                        y3="-1.4853"
                        z3="-1.95895"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.97921"
                        y3="0.74434"
                        z3="1.39457"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.20884"
                        y3="-0.23658"
                        z3="-1.73543"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.86645"
                        y3="1.98439"
                        z3="1.61637"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.11608"
                        y3="3.4489"
                        z3="0.89867"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.56778"
                        y3="2.15462"
                        z3="2.03242"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.10661"
                        y3="4.05666"
                        z3="1.47698"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.29175"
                        y3="3.29647"
                        z3="-0.14538"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.4606"
                        y3="1.23521"
                        z3="-0.92215"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.52933"
                        y3="-0.65653"
                        z3="1.31627"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.91152"
                        y3="-0.41239"
                        z3="-2.13246"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.72515"
                        y3="-2.7559"
                        z3="-1.06718"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C20H23NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.21709999999973</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/C20H23NO6/c1-4-20(2,3)15-6-8-16(9-7-15)26-11-12-27-18-10-5-14(19(22)23)13-17(18)21(24)25/h5-10,13,22H,4,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,26,14,15,16,17,23,19,20,24,25,10,18,22,21,27,8,7,3,6,4,5,1,2/E:(2,3)(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:50OOOO1O1O1NCCC3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s8;s8;s8;s8;s9;s10;s10;s14;s15;s1s16s17;s1;s2s19;s2;s7s21;s21;s22;s24;s23s25;s3s6s25;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s23;s24;s26;s3;/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-1623.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=000289362-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000289362</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="50">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="50">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000268 0.000057 0.064648 0.024215</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">-8.435251e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2326.1730713005</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">740</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">99</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">99</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.633977"
                                 y3="1.603861"
                                 z3="-0.024182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.001798"
                                 y3="2.232074"
                                 z3="1.57706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.21677"
                                 y3="-2.105582"
                                 z3="-0.512853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.497848"
                                 y3="0.967967"
                                 z3="3.16388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.316628"
                                 y3="1.302701"
                                 z3="3.742728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.899557"
                                 y3="-2.014404"
                                 z3="-2.426412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.233586"
                                 y3="1.016473"
                                 z3="2.885273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.694884"
                                 y3="-1.247725"
                                 z3="-0.389424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.884842"
                                 y3="-0.243106"
                                 z3="-0.581255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.354555"
                                 y3="-0.480445"
                                 z3="-0.299662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.923798"
                                 y3="-2.021881"
                                 z3="0.945608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.702365"
                                 y3="-2.283378"
                                 z3="-1.543704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.834056"
                                 y3="0.61335"
                                 z3="-1.86466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.262029"
                                 y3="-0.729874"
                                 z3="-1.172885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.166521"
                                 y3="0.513533"
                                 z3="0.695894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.04409"
                                 y3="-0.029902"
                                 z3="-1.058681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.957025"
                                 y3="1.230045"
                                 z3="0.82873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.888663"
                                 y3="0.95241"
                                 z3="-0.056795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.412845"
                                 y3="2.598973"
                                 z3="1.029341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.016621"
                                 y3="3.115109"
                                 z3="0.909959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.695359"
                                 y3="1.26818"
                                 z3="0.869647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.838805"
                                 y3="0.678807"
                                 z3="1.498906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.370092"
                                 y3="0.855438"
                                 z3="-0.451637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.647324"
                                 y3="-0.248697"
                                 z3="0.817092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.316732"
                                 y3="-0.640802"
                                 z3="-0.497709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.166896"
                                 y3="-0.085266"
                                 z3="-1.11937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.127152"
                                 y3="-1.626273"
                                 z3="-1.254303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.826394"
                                 y3="-0.829376"
                                 z3="-0.564103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.926004"
                                 y3="0.430061"
                                 z3="0.298298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.104765"
                                 y3="-2.740822"
                                 z3="1.129687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.876361"
                                 y3="-2.583546"
                                 z3="0.904929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.972236"
                                 y3="-1.335961"
                                 z3="1.810758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.936313"
                                 y3="-3.065693"
                                 z3="-1.388884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.686888"
                                 y3="-2.784966"
                                 z3="-1.584449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.522957"
                                 y3="-1.81843"
                                 z3="-2.529325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.894156"
                                 y3="1.191853"
                                 z3="-1.920801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.675309"
                                 y3="1.330391"
                                 z3="-1.885535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.906454"
                                 y3="-0.007196"
                                 z3="-2.77608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.350063"
                                 y3="-1.485302"
                                 z3="-1.958946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.979211"
                                 y3="0.744337"
                                 z3="1.394565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.208841"
                                 y3="-0.236583"
                                 z3="-1.735433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.866452"
                                 y3="1.984385"
                                 z3="1.616365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.116077"
                                 y3="3.448904"
                                 z3="0.898672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.567782"
                                 y3="2.154622"
                                 z3="2.032421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.106605"
                                 y3="4.056662"
                                 z3="1.476977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.291748"
                                 y3="3.296467"
                                 z3="-0.145377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.460596"
                                 y3="1.235214"
                                 z3="-0.922149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.529325"
                                 y3="-0.656529"
                                 z3="1.316268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.911519"
                                 y3="-0.412385"
                                 z3="-2.132464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.72515"
                                 y3="-2.755895"
                                 z3="-1.067178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C20H23NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">350.21709999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO6/c1-4-20(2,3)15-6-8-16(9-7-15)26-11-12-27-18-10-5-14(19(22)23)13-17(18)21(24)25/h5-10,13,22H,4,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,26,14,15,16,17,23,19,20,24,25,10,18,22,21,27,8,7,3,6,4,5,1,2/E:(2,3)(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:50OOOO1O1O1NCCC3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s8;s8;s8;s8;s9;s10;s10;s14;s15;s1s16s17;s1;s2s19;s2;s7s21;s21;s22;s24;s23s25;s3s6s25;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s23;s24;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 3.147370 0.000000 7.805863 6.399139 0.000000 6.940272 4.042070 4.845814 0.000000 5.466954 2.698635 6.175531 2.281410 0.000000 7.034383 6.515932 2.324881 6.364264 7.181026 0.000000 5.701151 2.858319 5.022699 1.295505 1.287621 6.151726 0.000000 5.820457 8.672657 11.943143 11.950419 10.236538 10.815697 10.696950 0.000000 6.541783 9.474028 13.233508 12.993219 11.187329 12.058779 11.714213 1.569095 0.000000 4.273514 7.161220 10.697637 10.543428 8.852546 9.618455 9.281204 1.547016 2.556947 0.000000 6.486039 9.017202 12.228144 12.013073 10.210886 11.336472 10.778049 1.560138 2.533566 2.527696 0.000000 6.565678 9.459524 11.964951 12.576858 11.052084 10.642005 11.367848 1.550805 2.547012 2.571925 2.512785 0.000000 6.542893 9.619668 13.399404 13.322456 11.616987 12.037372 12.050605 2.633939 1.543770 3.129462 3.958613 3.126463 0.000000 3.697634 6.636506 9.600825 9.920970 8.460103 8.356604 8.700725 2.607827 3.702937 1.420685 3.638998 2.916526 3.878425 0.000000 3.766456 6.463590 10.776528 9.984863 8.118097 9.916301 8.695293 2.572127 3.097238 1.419324 3.094948 3.898375 3.698938 2.420021 0.000000 2.393280 5.332249 8.535115 8.700954 7.318925 7.350046 7.487248 3.906315 4.868909 2.473327 4.799718 4.323931 4.899709 1.409389 2.806879 0.000000 2.502748 5.114097 9.853160 8.775334 6.917759 9.102103 7.481970 3.888331 4.425605 2.480350 4.403456 5.050691 4.760886 2.817938 1.412061 2.446066 0.000000 1.414104 4.409389 8.675099 8.058135 6.454001 7.777982 6.792776 4.408918 5.163925 2.862286 5.112097 5.217810 5.276386 2.441694 2.438809 1.411690 1.415144 0.000000 1.465967 2.503021 8.274237 6.492513 4.790799 7.838819 5.247677 6.686547 7.249702 5.175533 7.192351 7.644405 7.317779 4.903965 4.307009 3.732530 2.896042 2.463514 0.000000 2.425070 1.481671 7.504769 5.456352 4.074240 7.247101 4.319144 8.109687 8.714037 6.575768 8.634776 8.961523 8.694276 6.117923 5.803360 4.809843 4.398855 3.748674 1.524474 0.000000 3.463537 1.382227 5.068916 3.634223 2.939687 5.147606 2.547989 8.849362 9.806597 7.357055 9.226058 9.431839 9.935542 6.607165 6.905438 5.278811 5.652661 4.687351 3.384885 2.496184 0.000000 4.814696 2.406936 4.177884 2.368159 2.386766 4.877161 1.480501 9.908004 10.962372 8.468167 10.144371 10.443464 11.190524 7.716521 8.047198 6.453834 6.851008 5.941292 4.688716 3.774540 1.432060 0.000000 3.125266 2.479189 4.854721 4.781996 4.323040 4.305104 3.825377 8.334927 9.320805 6.857737 8.889312 8.729796 9.315126 5.895269 6.645377 4.542833 5.491616 4.278119 3.602492 2.965121 1.421951 2.448047 0.000000 5.659669 3.705480 2.771270 2.776882 3.568884 3.701575 2.459514 10.460163 11.616637 9.073846 10.719576 10.808763 11.821887 8.170031 8.847573 6.952799 7.746802 6.702646 5.810300 4.950335 2.472619 1.406711 2.831002 0.000000 5.456396 4.232848 2.399157 4.170181 4.770610 2.438516 3.768029 10.030580 11.208943 8.675031 10.433552 10.206589 11.304049 7.609298 8.644233 6.414666 7.626733 6.421811 5.932699 5.194144 2.853546 2.440544 2.455660 1.411290 0.000000 4.301072 3.741424 3.708271 4.988874 5.058544 2.903799 4.288219 8.967457 10.067369 7.576299 9.521309 9.147434 10.052988 6.461382 7.578440 5.211633 6.559538 5.269204 4.963531 4.357093 2.451602 2.809028 1.402030 2.443003 1.420284 0.000000 6.718450 5.715881 1.402410 5.136909 6.068542 1.255502 4.991859 10.863138 12.110084 9.598283 11.274733 10.853293 12.184373 8.437329 9.734187 7.349380 8.823350 7.570026 7.332073 6.637861 4.336201 3.814891 3.795332 2.533501 1.483364 2.497101 0.000000 7.612031 10.514296 14.101127 13.952194 12.135134 12.915971 12.678662 2.179189 1.109291 3.499335 2.705766 2.754131 2.181202 4.605860 4.097032 5.858225 5.467353 6.220030 8.321860 9.794424 10.824170 11.941838 10.335356 12.563380 12.144772 11.032427 12.996375 0.000000 6.408697 9.197181 13.409696 12.761387 10.841453 12.379150 11.470517 2.191708 1.108360 2.792656 2.726802 3.500431 2.172657 4.115160 2.789229 5.087833 4.083396 5.076785 6.903611 8.406480 9.674684 10.834410 9.335992 11.604817 11.321638 10.204998 12.325488 1.772179 0.000000 6.340002 8.685222 11.457688 11.415273 9.700408 10.642367 10.217835 2.210266 3.512062 2.777617 1.105249 2.777301 4.817368 3.569513 3.414572 4.637432 4.524505 5.038950 7.108980 8.474171 8.773919 9.582152 8.444357 10.070335 9.788928 8.973885 10.564930 3.732267 3.750016 0.000000 7.573967 10.122434 13.178340 13.070469 11.271781 12.251286 11.845371 2.203555 2.772449 3.497653 1.106571 2.732064 4.229959 4.562544 4.120537 5.807556 5.469047 6.189106 8.285591 9.735187 10.317697 11.216530 9.958101 11.758170 11.446702 10.545435 12.233682 2.477444 3.074458 1.792709 0.000000 6.364477 8.739034 12.432351 11.777175 9.847743 11.688019 10.528406 2.219349 2.783686 2.793326 1.105132 3.496119 4.248676 4.076112 2.814988 5.036844 4.079248 5.039838 6.855738 8.334722 9.099145 10.020632 8.917124 10.721221 10.567645 9.678513 11.518476 3.055241 2.513174 1.786057 1.787299 0.000000 6.494401 9.219574 11.228558 12.077657 10.654921 9.946156 10.909608 2.208927 3.523638 2.865023 2.741263 1.105813 4.166911 2.882002 4.213044 4.205950 5.223864 5.216108 7.641859 8.883941 9.062331 9.968115 8.344894 10.229755 9.606931 8.638147 10.166778 3.746191 4.361852 2.545018 3.042668 3.781907 0.000000 7.637668 10.519463 12.965889 13.605107 12.048160 11.642524 12.397020 2.185238 2.739824 3.521544 2.750599 1.105684 3.413023 4.015277 4.736276 5.424240 5.987957 6.270938 8.670773 10.018833 10.510811 11.501957 9.826733 11.860203 11.263130 10.227499 11.875315 2.482723 3.733405 3.141910 2.504690 3.760023 1.783695 0.000000 6.472244 9.481082 11.915108 12.713565 11.279112 10.424864 11.512805 2.221360 2.851553 2.850748 3.503887 1.104451 2.841534 2.852486 4.204760 4.179012 5.210925 5.196061 7.634841 8.884512 9.413867 10.493113 8.588747 10.821145 10.116015 8.972479 10.727881 3.185302 3.875526 3.796585 3.769775 4.389869 1.788972 1.783737 0.000000 5.606817 8.698459 12.630516 12.477254 10.813251 11.271201 11.211613 2.887277 2.198852 2.791961 4.306421 3.500888 1.105093 3.343726 3.208104 4.130247 4.023446 4.424458 6.381857 7.711741 9.031733 10.328995 8.400560 10.986084 10.471201 9.185640 11.395406 3.107980 2.563091 5.039300 4.816961 4.507823 4.396259 4.068986 3.093525 0.000000 7.288332 10.317412 14.376370 14.112406 12.349121 13.023343 12.832807 3.578703 2.191319 4.101406 4.724499 4.131426 1.105572 4.922357 4.432000 5.851898 5.444218 6.080496 7.927748 9.303207 10.730594 12.018894 10.158333 12.713969 12.231954 10.961045 13.154593 2.536455 2.478140 5.681024 4.872772 4.865437 5.203299 4.243088 3.868095 1.786881 0.000000 7.036506 10.164699 13.481262 13.787704 12.195167 11.980528 12.537915 2.950075 2.207573 3.587311 4.344598 2.854748 1.104991 4.046521 4.453425 5.156797 5.488480 5.787364 7.964942 9.279590 10.349528 11.584761 9.602160 12.102024 11.469627 10.208975 12.237029 2.532807 3.105379 5.096451 4.493141 4.865949 3.893607 3.030544 2.292492 1.787168 1.781389 0.000000 4.545697 7.413814 9.695371 10.514153 9.204717 8.279777 9.340079 2.831612 3.991960 2.184483 3.917711 2.518467 4.068346 1.093761 3.422005 2.152727 3.911359 3.419987 5.851360 6.961489 7.220092 8.265587 6.361699 8.555336 7.850359 6.718314 8.507618 4.734276 4.642318 3.767620 4.673617 4.594427 2.310583 3.600524 2.271073 3.693376 5.161518 3.937058 0.000000 4.651095 7.140109 11.709410 10.627759 8.639825 10.945345 9.336589 2.768233 2.917248 2.181901 2.957325 4.280588 3.752353 3.422545 1.096301 3.902922 2.155300 3.420706 4.942141 6.465710 7.710316 8.818877 7.578460 9.694832 9.587172 8.565464 10.713303 3.797289 2.256230 3.497464 3.861829 2.342425 4.718661 4.924090 4.718087 3.468292 4.286194 4.655464 4.344128 0.000000 2.578000 5.232120 7.754196 8.392490 7.270455 6.399268 7.248523 4.791527 5.792163 3.466471 5.710174 4.941446 5.690530 2.185264 3.901525 1.094692 3.432503 2.166492 4.039550 4.815041 4.928847 6.064455 3.955933 6.388286 5.676910 4.421482 6.504424 6.746512 6.104624 5.445948 6.678363 6.039374 4.692335 6.043679 4.663057 4.901731 6.655310 5.796409 2.488793 4.997478 0.000000 2.796451 4.874705 10.186576 8.566763 6.573933 9.625241 7.277192 4.740227 5.093006 3.458467 5.084038 6.020153 5.453362 3.911981 2.168145 3.448116 1.094350 2.195566 2.596633 4.105582 5.657232 6.832189 5.742173 7.879234 7.934674 6.940388 9.229046 6.105139 4.542377 5.251141 6.119763 4.550646 6.230500 6.898380 6.221348 4.722991 5.984657 6.291390 5.005543 2.459810 4.349129 0.000000 2.118552 3.414971 9.306737 7.418236 5.687154 8.780192 6.203402 6.684534 7.007123 5.231016 7.283260 7.736814 6.954973 5.134067 4.238246 4.098113 2.883976 2.782497 1.110852 2.158691 4.391292 5.708290 4.550030 6.848043 6.941973 5.908190 8.328903 8.091461 6.574885 7.367205 8.340945 6.878162 7.890950 8.721293 7.675712 5.989470 7.433938 7.679642 6.123974 4.741771 4.530996 2.392428 0.000000 2.130102 2.610765 8.405826 6.283328 4.328921 8.194740 5.007582 6.612751 7.244698 5.169317 6.878317 7.671275 7.538498 5.084611 4.174973 4.062824 2.830582 2.748611 1.107981 2.166285 3.575739 4.677679 4.060730 5.869438 6.170448 5.375752 7.584853 8.266416 6.812362 6.735319 7.969921 6.437502 7.618470 8.655908 7.819746 6.702622 8.157615 8.244629 6.076277 4.675090 4.508386 2.342214 1.805874 0.000000 3.361449 2.034824 8.249028 5.627494 4.195489 8.153574 4.583018 8.824977 9.305243 7.318883 9.309007 9.781753 9.277771 7.001261 6.400759 5.749474 4.992302 4.578260 2.152664 1.102782 3.266285 4.344572 3.945097 5.613221 6.022497 5.304845 7.477997 10.384500 8.891812 9.214527 10.399392 8.905155 9.770259 10.812897 9.722050 8.292327 9.790866 9.940450 7.898153 6.929318 5.840618 4.483184 2.375736 2.594195 0.000000 2.566714 2.145668 7.319359 5.836469 4.815870 6.813572 4.799752 8.338001 8.920493 6.794822 9.029905 9.055805 8.728330 6.164745 6.184267 4.798611 4.824008 3.951894 2.184513 1.105586 2.667273 4.005410 2.686121 4.975382 4.977625 3.987601 6.338250 10.016907 8.714619 8.887633 10.119076 8.834666 8.989557 10.134761 8.847914 7.695372 9.343539 9.222001 6.906573 6.943322 4.611254 4.702757 2.628858 3.082931 1.801168 0.000000 2.308567 2.744572 5.826631 5.750344 5.021005 4.964804 4.715271 7.592738 8.482215 6.094830 8.284109 8.004676 8.371158 5.121291 5.899435 3.728536 4.751945 3.470785 3.029510 2.662281 2.176295 3.439037 1.092151 3.922013 3.443414 2.166569 4.662839 9.520447 8.513097 7.944990 9.350187 8.326266 7.722441 9.109445 7.789594 7.422369 9.187052 8.659571 5.623041 6.861431 3.154919 5.072342 3.854226 3.699880 3.720441 2.209219 0.000000 6.700184 4.566781 2.432698 2.460416 3.823914 4.030891 2.634322 11.368455 12.565152 10.016652 11.540173 11.703715 12.829033 9.137241 9.785874 7.961762 8.707180 7.713659 6.781593 5.895323 3.454756 2.162021 3.923300 1.092442 2.182004 3.440893 2.776685 13.488547 12.544009 10.838033 12.561196 11.532218 11.074814 12.735002 11.759742 12.016283 13.731779 13.107919 9.500391 10.601787 7.408921 8.806450 7.822425 6.752048 6.465327 5.976591 5.014355 0.000000 4.591366 4.645570 4.051511 6.053572 6.133801 2.570052 5.382117 8.820780 9.919859 7.493973 9.493568 8.834379 9.803065 6.255740 7.678254 5.085014 6.775401 5.404888 5.487867 5.028935 3.447273 3.903512 2.173867 3.426324 2.167769 1.094798 2.674644 10.859853 10.168342 8.962369 10.475795 9.763355 8.317537 9.902468 8.560073 8.953116 10.732156 9.847386 6.355208 8.720181 4.143176 7.292679 6.349714 6.003443 6.021475 4.508631 2.506915 4.336619 0.000000 8.616964 7.360834 0.994300 5.768472 7.157194 2.393766 6.005041 12.529612 13.848542 11.336958 12.829106 12.445621 13.994279 10.191157 11.507653 9.183174 10.640803 9.432400 9.166296 8.424076 6.015288 5.168457 5.690971 3.762164 3.255517 4.449287 1.965874 14.687137 14.084348 12.032179 13.744818 13.096654 11.670012 13.422041 12.370644 13.249916 14.991353 14.010579 10.194095 12.462097 8.351150 11.030435 10.190630 9.322422 9.189761 8.185515 6.607989 3.393840 4.601158 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H23NO6</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="O"
                                 id="a1"
                                 x3="-0.56716"
                                 y3="-0.959027"
                                 z3="-1.107133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.279935"
                                 y3="-2.167555"
                                 z3="-0.524509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.962417"
                                 y3="2.92341"
                                 z3="0.688084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.878296"
                                 y3="-1.883551"
                                 z3="1.294685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.808829"
                                 y3="-2.790513"
                                 z3="1.610213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.419337"
                                 y3="3.984939"
                                 z3="-0.68928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.593166"
                                 y3="-1.888695"
                                 z3="1.131144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.775675"
                                 y3="0.727261"
                                 z3="0.869106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.926153"
                                 y3="-0.022051"
                                 z3="0.109506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.396508"
                                 y3="0.276602"
                                 z3="0.332392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.873299"
                                 y3="0.359523"
                                 z3="2.382138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.983936"
                                 y3="2.25862"
                                 z3="0.740408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.994102"
                                 y3="0.228733"
                                 z3="-1.412241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.438347"
                                 y3="1.18428"
                                 z3="-0.193341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.031754"
                                 y3="-1.094687"
                                 z3="0.364047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.180824"
                                 y3="0.750725"
                                 z3="-0.659224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.779362"
                                 y3="-1.553902"
                                 z3="-0.099148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.848175"
                                 y3="-0.620439"
                                 z3="-0.613122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.162198"
                                 y3="-2.366155"
                                 z3="-1.036035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.265547"
                                 y3="-2.481889"
                                 z3="-1.557737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.826599"
                                 y3="-0.902523"
                                 z3="-0.417712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.008312"
                                 y3="-0.756258"
                                 z3="0.377873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.314941"
                                 y3="0.249207"
                                 z3="-1.076248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.6740"
                                 y3="0.479411"
                                 z3="0.471788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.158971"
                                 y3="1.611098"
                                 z3="-0.19587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.970123"
                                 y3="1.483492"
                                 z3="-0.962396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.814008"
                                 y3="2.939641"
                                 z3="-0.11668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-7.887271"
                                 y3="0.274706"
                                 z3="0.577176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.819947"
                                 y3="-1.110498"
                                 z3="0.28969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.076264"
                                 y3="0.86008"
                                 z3="2.961583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.851383"
                                 y3="0.676084"
                                 z3="2.791575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.775462"
                                 y3="-0.729373"
                                 z3="2.543539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.246414"
                                 y3="2.818371"
                                 z3="1.345024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.990543"
                                 y3="2.527569"
                                 z3="1.11047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.907133"
                                 y3="2.608878"
                                 z3="-0.304213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.039981"
                                 y3="-0.036252"
                                 z3="-1.902817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.792508"
                                 y3="-0.383455"
                                 z3="-1.870568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.214086"
                                 y3="1.286263"
                                 z3="-1.64514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.664948"
                                 y3="2.253207"
                                 z3="-0.241907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.735887"
                                 y3="-1.835941"
                                 z3="0.759795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.4503"
                                 y3="1.462464"
                                 z3="-1.056858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.550102"
                                 y3="-2.622785"
                                 z3="-0.048839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.830889"
                                 y3="-2.983504"
                                 z3="-1.6730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.211466"
                                 y3="-2.740114"
                                 z3="0.005766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.475988"
                                 y3="-3.537888"
                                 z3="-1.795872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.413465"
                                 y3="-1.866478"
                                 z3="-2.464219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.374161"
                                 y3="0.177292"
                                 z3="-1.6263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.589719"
                                 y3="0.548917"
                                 z3="1.063444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.57133"
                                 y3="2.373573"
                                 z3="-1.459694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.361516"
                                 y3="3.833995"
                                 z3="0.70186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C20H23NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">350.21709999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO6/c1-4-20(2,3)15-6-8-16(9-7-15)26-11-12-27-18-10-5-14(19(22)23)13-17(18)21(24)25/h5-10,13,22H,4,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,26,14,15,16,17,23,19,20,24,25,10,18,22,21,27,8,7,3,6,4,5,1,2/E:(2,3)(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:50OOOO1O1O1NCCC3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s8;s8;s8;s8;s9;s10;s10;s14;s15;s1s16s17;s1;s2s19;s2;s7s21;s21;s22;s24;s23s25;s3s6s25;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s23;s24;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3060738 0.0681353 0.0607842</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= 21736 NPrTT= 111321 LenC2= 16265 LenP2D= 49280.</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= 316 RedAO= T EigKep= 4.57D-04 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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= 296 296 296 296 296 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.66497020451</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.74971920785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084749003338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.39798734817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.351731859682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.94252334196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.544535993795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.04612569368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.896397648283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.25217253061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.206046836933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.29803813691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045865606295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.31925685576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021218718855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.31995049934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000693643576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32008961701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139117674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32013186976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042252746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32019587658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064006816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.31990648759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000289388983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32023285434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000326366746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32024939199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016537652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32024702848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002363516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32024927037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002241891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32025164520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002374831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32025169844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32025170037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32025170054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.32025170061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</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">-1280.32025170</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.274265511775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.641430000744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.760671165968e+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=      322534 IEndB=      322534 NGot=   939524096 MDV=   939318375</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939318375 LenY=   939218078</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523276 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 610000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 6.68D+02 1.28D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 1.09D+03 1.49D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 2.06D+00 1.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 1.83D-03 3.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 2.97D-07 5.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 2.43D-11 3.20D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 4.82D-15 7.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.04D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 719 with 153 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 258.40 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">319.672 11.496 281.486 9.733 -12.175 174.030</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">550.963 47.498 594.984 21.306 -64.832 307.607</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">PT7335.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T16:02:56.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="99">-18.82716 -18.81789 -18.80930 -18.79715 -18.79490 -18.77271 -14.20868 -10.04704 -10.01395 -9.98996 -9.98237 -9.98154 -9.97337 -9.94671 -9.94546 -9.94271 -9.93498 -9.92164 -9.91658 -9.91395 -9.91219 -9.91110 -9.91007 -9.89494 -9.88543 -9.88510 -9.88103 -1.10573 -1.02322 -1.00838 -0.98335 -0.94896 -0.94266 -0.82403 -0.78924 -0.75683 -0.74791 -0.73576 -0.71439 -0.68647 -0.67319 -0.65840 -0.64783 -0.63158 -0.61964 -0.60359 -0.57772 -0.56369 -0.55757 -0.54511 -0.53562 -0.51401 -0.50110 -0.49485 -0.49261 -0.47401 -0.45835 -0.45522 -0.44829 -0.43860 -0.42958 -0.42844 -0.42158 -0.41648 -0.41207 -0.40924 -0.40376 -0.40206 -0.39897 -0.38792 -0.38675 -0.38021 -0.37055 -0.36543 -0.36227 -0.35307 -0.34512 -0.34361 -0.33759 -0.33410 -0.32847 -0.31799 -0.31653 -0.30755 -0.30497 -0.29848 -0.29303 -0.28340 -0.28333 -0.27529 -0.27136 -0.26755 -0.26213 -0.24978 -0.24237 -0.23473 -0.23406 -0.22726 -0.20074</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="217">-0.13152 -0.09957 -0.06085 -0.04697 -0.03279 -0.00995 0.01557 0.03180 0.03482 0.05815 0.06489 0.07584 0.07761 0.08777 0.08900 0.09178 0.09368 0.10299 0.10870 0.11568 0.12172 0.12301 0.12448 0.13272 0.13746 0.14095 0.14332 0.14805 0.14949 0.15361 0.15745 0.16021 0.16366 0.16906 0.17605 0.17743 0.18509 0.18655 0.18792 0.19029 0.19363 0.19834 0.20239 0.20757 0.21747 0.21802 0.22391 0.22918 0.23228 0.23723 0.24228 0.24872 0.25239 0.25643 0.26367 0.26705 0.26856 0.27547 0.27713 0.28347 0.29367 0.30183 0.30661 0.30897 0.31327 0.31792 0.32410 0.32734 0.33403 0.34315 0.34437 0.35293 0.35387 0.35606 0.36090 0.36431 0.36890 0.37475 0.37999 0.38498 0.38697 0.39401 0.39947 0.40275 0.41015 0.41174 0.41221 0.41582 0.41758 0.43110 0.43202 0.44080 0.44273 0.45083 0.45425 0.46502 0.46926 0.47254 0.49019 0.49251 0.49504 0.50909 0.52334 0.52638 0.52984 0.53629 0.55087 0.56297 0.56768 0.57892 0.58941 0.59173 0.59879 0.61256 0.62065 0.62589 0.62959 0.63661 0.64385 0.65411 0.66304 0.66941 0.68527 0.69228 0.71056 0.72389 0.73763 0.76421 0.77020 0.78066 0.78927 0.79825 0.81459 0.82487 0.82977 0.85283 0.85873 0.87364 0.88140 0.88352 0.88635 0.90700 0.91726 0.94261 0.94716 0.95180 0.96199 0.96770 0.97880 0.98795 1.00056 1.02505 1.02823 1.03882 1.05037 1.05616 1.05933 1.07110 1.08417 1.09152 1.09460 1.10540 1.11010 1.11705 1.13867 1.14561 1.15826 1.16674 1.16998 1.18782 1.21000 1.23879 1.24912 1.26227 1.26536 1.29452 1.31897 1.33867 1.36105 1.36755 1.37270 1.44903 1.46637 1.50493 1.56807 1.57704 1.70432 1.71820 1.79375 1.81029 22.21992 22.31264 22.45703 22.46492 22.52385 22.53998 22.56817 22.57129 22.57447 22.59203 22.61449 22.63248 22.63912 22.64842 22.67323 22.69521 22.71737 22.72944 22.75666 22.78799 31.33637 41.45290 41.45589 41.52516 41.53596 41.54993 41.55462</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O O N C C C C C C C C C C C C C C C C C C C C 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="50">-0.303903 -0.225926 -0.438127 -0.205257 -0.178061 -0.249445 0.009098 0.171283 -0.364864 0.481462 -0.712419 -0.780813 -0.717344 -0.389130 -0.400934 -0.410335 -0.394934 0.388421 -0.251895 -0.370391 0.263095 0.252563 -0.283898 -0.431854 0.283912 -0.384358 0.113494 0.196197 0.195064 0.224247 0.208285 0.213208 0.217037 0.218399 0.223103 0.231975 0.213083 0.218527 0.250917 0.226656 0.239534 0.243182 0.215590 0.243165 0.246159 0.229480 0.290942 0.320263 0.276109 0.389441</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O O N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.303903 -0.225926 -0.048686 -0.205257 -0.178061 -0.249445 0.009098 0.171283 0.026397 0.481462 -0.066679 -0.122274 -0.053759 -0.138214 -0.174278 -0.170801 -0.151751 0.388421 0.206860 0.105248 0.263095 0.252563 0.007044 -0.111591 0.283912 -0.108249 0.113494</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.03905236e+00 2.25657092e-02 -1.04251896e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.19671937e+02 1.14962249e+01 2.81486130e+02 9.73346574e+00 -1.21746716e+01 1.74029767e+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">-6.4034 -0.0009 -0.0008 -0.0005 0.6880 3.6820 10.9154 17.3063 23.5506</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="144">10.8341 17.0572 23.3534 36.0609 44.5425 48.9896 57.0227 66.1883 85.4906 92.5889 113.9170 128.9106 138.5674 146.9416 155.3201 187.9181 216.9348 230.8527 239.1791 247.3079 259.0553 269.9392 295.1252 309.1191 312.4248 337.2009 348.8116 358.3534 371.0562 382.8701 410.6223 413.1094 436.8575 462.2115 466.9754 474.9759 480.0323 510.4851 535.3476 555.9282 571.6785 578.0663 608.4082 630.6003 652.0761 655.2790 668.0757 693.5433 733.4356 734.2321 743.8359 752.3895 765.5900 780.8836 813.7321 822.9632 834.8759 845.9194 859.6630 897.1430 910.6456 913.5000 933.6549 942.8103 951.5983 964.2262 988.3751 989.2316 1002.3351 1010.2766 1015.0253 1021.2289 1043.9286 1049.2862 1065.5488 1068.8971 1102.4384 1114.1789 1126.1396 1155.5657 1166.5155 1168.6882 1184.5555 1208.5587 1208.8517 1212.2221 1221.9609 1234.6322 1240.5444 1271.4605 1282.1202 1301.9025 1311.5757 1324.5200 1329.4975 1359.7436 1361.1557 1367.4224 1377.6011 1380.0119 1381.9626 1390.6461 1398.9767 1412.9762 1424.8776 1458.4892 1461.2122 1463.3257 1467.1557 1474.2479 1479.2493 1484.4991 1487.2069 1492.7471 1498.0039 1501.4115 1564.9061 1583.7691 1618.0694 1620.8857 1643.1431 2956.8126 2969.6343 2973.0559 2978.1840 2981.8959 3015.8609 3019.3425 3032.3899 3066.0088 3069.9901 3072.1619 3077.2133 3078.8844 3081.1170 3097.2504 3128.2526 3146.7743 3157.5694 3158.5715 3168.9371 3184.9288 3192.0348 3536.0736</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">6.3850 5.1782 4.4022 5.3398 13.4180 3.5481 6.9002 4.4349 5.6573 3.5110 3.5635 5.9700 5.1160 4.2094 4.8139 2.0469 3.1936 1.5714 1.4454 1.9144 4.0194 3.4574 4.1428 1.1566 7.0282 4.1438 2.7588 3.7760 3.5161 4.6756 3.4420 2.9514 4.2828 3.0382 3.5607 3.1968 4.9641 3.2654 3.0258 2.3615 5.4310 2.0137 2.0194 6.4148 6.4921 4.9316 5.5567 5.3626 6.1260 3.3164 7.9494 4.1053 2.2849 1.7228 1.3823 1.9878 1.5890 1.6120 3.9597 4.3246 2.0089 3.4683 1.5270 1.3771 1.5003 1.3574 1.2849 1.3677 2.6990 1.5551 2.4827 3.6716 3.0813 1.5925 2.2003 2.6869 2.4417 2.1746 1.5037 1.7811 1.4339 2.5714 1.5054 1.4970 2.1140 3.3274 2.3838 1.9103 2.5460 1.3648 1.2671 1.5491 1.3601 1.4371 2.8591 3.3070 5.8514 1.3665 1.2441 2.2254 3.2923 1.2131 1.2228 3.2128 5.6691 1.1015 1.0615 1.1096 1.0579 1.0696 1.0456 1.0613 1.0513 2.9031 1.0605 2.2574 8.1539 7.0494 6.6017 6.4846 8.8650 1.0587 1.0563 1.0363 1.0362 1.0374 1.0705 1.1006 1.0931 1.0998 1.0996 1.0990 1.0994 1.0995 1.0993 1.1044 1.0873 1.0875 1.0943 1.0903 1.0959 1.0947 1.0928 1.0643</array>
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                        id="a50"
                        x3="-6.72515"
                        y3="-2.755895"
                        z3="-1.067178"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.21709999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H23NO6/c1-4-20(2,3)15-6-8-16(9-7-15)26-11-12-27-18-10-5-14(19(22)23)13-17(18)21(24)25/h5-10,13,22H,4,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,26,14,15,16,17,23,19,20,24,25,10,18,22,21,27,8,7,3,6,4,5,1,2/E:(2,3)(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:50OOOO1O1O1NCCC3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s8;s8;s8;s8;s9;s10;s10;s14;s15;s1s16s17;s1;s2s19;s2;s7s21;s21;s22;s24;s23s25;s3s6s25;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s23;s24;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
