<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191452</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.66169"
                        y3="-2.20177"
                        z3="0.39855"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.26661"
                        y3="-2.22758"
                        z3="0.07405"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.6781"
                        y3="0.1751"
                        z3="-0.29848"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.68448"
                        y3="1.56788"
                        z3="0.62171"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.34454"
                        y3="-0.73957"
                        z3="0.15103"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.64601"
                        y3="1.33811"
                        z3="0.40948"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.16126"
                        y3="2.57482"
                        z3="0.67197"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.35846"
                        y3="2.6360"
                        z3="-0.27626"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.02848"
                        y3="0.12236"
                        z3="0.09996"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.48329"
                        y3="0.15802"
                        z3="0.04316"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.17835"
                        y3="1.37949"
                        z3="-0.17635"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.99995"
                        y3="1.40152"
                        z3="0.4678"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.73975"
                        y3="-1.00012"
                        z3="-0.14327"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.79638"
                        y3="0.25789"
                        z3="0.23725"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.16006"
                        y3="-0.98457"
                        z3="-0.07894"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.27069"
                        y3="-1.01108"
                        z3="0.17026"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.5582"
                        y3="1.43317"
                        z3="-0.30081"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.67699"
                        y3="-0.97505"
                        z3="0.04949"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.32952"
                        y3="0.25089"
                        z3="-0.2017"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.23307"
                        y3="0.32144"
                        z3="0.31166"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.95567"
                        y3="-2.13759"
                        z3="-0.31727"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.9758"
                        y3="-0.83909"
                        z3="0.07078"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.32878"
                        y3="-2.0643"
                        z3="-0.24323"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.3385"
                        y3="-2.37708"
                        z3="1.05017"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.42935"
                        y3="1.3942"
                        z3="-0.56723"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.12644"
                        y3="1.77351"
                        z3="0.73312"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.47447"
                        y3="3.48378"
                        z3="0.56138"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.50753"
                        y3="2.54266"
                        z3="1.73753"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.03498"
                        y3="2.78141"
                        z3="-1.33411"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.96531"
                        y3="3.54048"
                        z3="-0.04191"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.4944"
                        y3="2.36394"
                        z3="0.70492"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.23567"
                        y3="-1.94887"
                        z3="-0.39685"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.05393"
                        y3="2.38459"
                        z3="-0.48361"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.46397"
                        y3="-3.0838"
                        z3="-0.55881"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.94185"
                        y3="-2.95245"
                        z3="-0.42592"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.36042"
                        y3="-2.94718"
                        z3="0.47278"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.63384"
                        y3="-3.42272"
                        z3="0.89443"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.16233"
                        y3="-1.69697"
                        z3="0.80134"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.96253"
                        y3="-2.20559"
                        z3="2.06024"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.13522"
                        y3="1.81668"
                        z3="-1.53251"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.31229"
                        y3="2.10263"
                        z3="0.25707"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.45796"
                        y3="1.00329"
                        z3="-0.61049"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.78681"
                        y3="-1.61254"
                        z3="-0.03565"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.53186"
                        y3="1.14357"
                        z3="1.53274"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.17419"
                        y3="2.84005"
                        z3="0.98575"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.60861"
                        y3="1.55674"
                        z3="-0.22663"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
               </bondArray>
               <formula concise="C 20 H 20 N 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.21769999999975</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H20NO5/c1-24-16-9-12-6-7-21-10-13-11(4-5-15(22)19(13)25-2)8-14(21)17(12)18(23)20(16)26-3/h4-5,8-10,22-23H,6-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,24,21,23,8,7,13,17,12,15,11,14,9,22,19,10,16,20,18,6,5,1,3,4,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46OOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s8s10;s6;s9;s12;s13s14;s1s10;s11;s2s16;s3s17s18;s4s14;s15;s5s20;s21s22;s2;s3;s4;s7;s7;s8;s8;s12;s13;s17;s21;s23;s1;s24;s24;s24;s25;s25;s25;s5;s26;s26;s26;/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-7461.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=000191452.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">000191452</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 20 21 21 22 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">16 36 18 24 19 25 20 26 22 43 7 9 12 8 27 28 11 29 30 10 13 11 16 17 14 31 15 32 15 20 21 18 19 33 19 22 23 34 23 35 37 38 39 40 41 42 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3567 1.0244 1.3846 1.4574 1.3542 1.457 1.3614 1.4608 1.3747 0.9963 1.5 1.4244 1.3567 1.5285 1.1147 1.1209 1.5037 1.1157 1.1141 1.4564 1.3818 1.4224 1.4153 1.3865 1.4126 1.1077 1.4219 1.1039 1.4313 1.44 1.421 1.4119 1.4151 1.0883 1.4113 1.3987 1.377 1.0934 1.4207 1.0946 1.0977 1.0969 1.0913 1.094 1.0932 1.1012 1.0957 1.0971 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">16 18 19 20 22 7 7 9 6 6 6 8 8 27 7 7 7 11 11 29 6 6 10 9 9 11 8 8 10 6 6 14 9 9 15 12 12 15 13 13 14 1 1 10 11 11 19 2 2 16 3 3 17 4 4 14 15 15 23 5 5 20 21 21 22 2 2 2 37 37 38 3 3 3 40 40 41 4 4 4 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">36 24 25 26 43 9 12 12 8 27 28 27 28 28 11 29 30 29 30 30 10 13 13 11 16 16 10 17 17 14 31 31 15 32 32 15 20 20 14 21 21 10 18 18 19 33 33 16 19 19 17 18 18 14 22 22 23 34 34 20 23 23 22 35 35 37 38 39 38 39 39 40 41 42 41 42 42 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">110.1591 114.6998 118.6749 118.2638 111.5694 119.1368 119.4087 121.4542 110.2417 110.3649 107.9963 110.6417 110.4227 107.0911 110.6352 111.4893 109.1859 109.2684 111.5568 104.5695 117.4266 117.9275 124.6392 121.009 122.1438 116.8311 117.4772 120.2866 122.2359 121.1866 119.6891 119.1236 122.5828 118.9963 118.4209 119.2219 121.2218 119.5561 117.6188 122.8762 119.5047 119.3632 118.9384 121.6939 120.2527 120.1498 119.5956 113.5491 126.3041 119.8613 125.7722 115.1222 119.0899 112.518 128.5185 118.9635 120.4033 119.1739 120.4228 117.295 121.9239 120.7811 120.7912 120.4205 118.7883 101.5705 109.6847 110.5114 110.878 111.9445 111.7943 110.3201 110.3614 101.0605 112.7235 110.7051 111.0796 109.8749 101.383 109.8603 112.0091 111.2634 112.0159</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">36 36 24 24 18 18 18 25 25 19 19 19 26 26 20 20 20 43 43 9 9 9 12 12 12 7 7 12 12 7 7 9 9 6 6 6 27 27 27 28 28 28 7 7 29 29 30 30 6 6 13 13 6 6 10 10 9 9 16 16 9 9 11 11 8 8 10 10 6 6 31 31 9 9 32 32 12 12 20 20 12 12 15 15 13 13 14 14 1 1 10 10 11 11 33 33 2 2 16 16 4 4 14 14 15 15 34 34 5 5 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">16 16 18 18 24 24 24 19 19 25 25 25 20 20 26 26 26 22 22 7 7 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">10 18 16 19 37 38 39 17 18 40 41 42 14 22 44 45 46 20 23 8 27 28 8 27 28 10 13 10 13 14 31 14 31 11 29 30 11 29 30 11 29 30 10 17 10 17 10 17 11 16 11 16 15 32 15 32 8 17 8 17 1 18 1 18 19 33 19 33 15 20 15 20 14 21 14 21 13 21 13 21 4 22 4 22 23 34 23 34 2 19 2 19 3 18 3 18 3 17 3 17 5 23 5 23 22 35 22 35 21 35 21 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">179.5901 -1.1702 127.3845 -58.8121 -179.4508 63.1883 -60.5121 1.9382 -179.5286 61.4723 -63.7538 178.6366 179.8456 -0.1755 -61.2463 -179.8837 61.4774 -179.9616 0.0303 -38.6506 -161.175 82.0688 141.1575 18.6332 -98.123 0.6111 179.7153 -179.193 -0.0889 179.5122 -0.1884 -0.6842 179.6152 54.8261 -66.9915 177.9694 177.1877 55.3701 -59.669 -64.4281 173.7543 58.7152 -35.5569 144.6386 87.5575 -92.247 -157.3156 22.8799 22.0057 -159.5033 -157.0322 21.4588 0.7998 -179.2663 179.8334 -0.2328 -3.0525 176.7479 178.3793 -1.8202 2.3216 -176.8964 -179.1278 1.6542 -179.764 0.7395 0.441 -179.0555 0.7513 -179.3934 -179.5463 0.3089 -0.7181 179.476 179.3477 -0.4582 -0.0631 179.7496 -179.9208 -0.1081 0.1721 -179.809 -179.9731 0.0458 179.9104 -0.1701 0.108 -179.9725 -5.1084 -179.3518 174.1128 -0.1306 179.6392 1.159 -0.8616 -179.3418 6.6078 -174.754 -179.9438 -1.3056 0.0323 -179.9597 -179.9899 0.0181 -0.0445 179.9485 -179.963 0.03 179.9889 -0.0042 -0.0195 179.9874</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">254</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 19306 NPrTT= 99396 LenC2= 15574 LenP2D= 48337.</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= 300 RedAO= T EigKep= 1.89D-04 NBF= 300</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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 9 out of a maximum of 254</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="132">0.00399 0.00759 0.00891 0.00926 0.01052 0.01180 0.01271 0.01462 0.01486 0.01691 0.01722 0.01755 0.01809 0.01834 0.01886 0.01905 0.01936 0.01977 0.02011 0.02023 0.02027 0.02058 0.02066 0.02069 0.02075 0.02107 0.02110 0.02119 0.02179 0.02196 0.02243 0.02345 0.02569 0.03797 0.04728 0.05554 0.06083 0.08443 0.08923 0.09058 0.09964 0.10052 0.10118 0.10628 0.10692 0.10722 0.11387 0.15129 0.15883 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16025 0.16031 0.16084 0.16377 0.17145 0.19503 0.21797 0.22496 0.23162 0.23615 0.23941 0.24315 0.24541 0.24734 0.24894 0.24958 0.24965 0.24983 0.24996 0.25064 0.25555 0.26638 0.28082 0.29713 0.30986 0.31465 0.31964 0.32138 0.32259 0.32507 0.32989 0.33381 0.33541 0.33579 0.33946 0.34002 0.34106 0.34173 0.34277 0.34321 0.34414 0.34457 0.34573 0.34642 0.35123 0.35814 0.36003 0.37360 0.37595 0.38557 0.39175 0.39383 0.39816 0.40494 0.40614 0.41690 0.41862 0.42480 0.42829 0.43606 0.44239 0.46772 0.46889 0.47477 0.48351 0.48772 0.49562 0.50399 0.51194 0.52308 0.52577 0.54741 0.56572 0.57930</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.94040805D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00148432 0.00000107 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000076 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="244">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="244">2.62982 1.89581 2.65715 2.81052 2.62541 2.78606 2.61109 2.80926 2.64408 1.86950 2.83660 2.67932 2.57218 2.89484 2.08140 2.09030 2.86980 2.09449 2.08511 2.77916 2.65400 2.70521 2.69650 2.65191 2.66256 2.06256 2.68846 2.06075 2.74225 2.73047 2.69419 2.68224 2.68554 2.06635 2.68070 2.67274 2.63697 2.06602 2.70430 2.07476 2.07755 2.07724 2.08859 2.08845 2.08906 2.07604 2.07932 2.07760 2.07930 1.85932 2.08211 2.06668 2.15447 1.95231 2.07164 2.07383 2.13651 1.92014 1.88354 1.87759 1.95441 1.92550 1.90056 1.91136 1.91508 1.90041 1.93207 1.93615 1.86811 2.05951 2.03921 2.18434 2.10315 2.13906 2.04031 2.05387 2.10735 2.12160 2.13085 2.05048 2.10183 2.13829 2.05057 2.09431 2.05454 2.10544 2.12318 2.06677 2.14665 2.06973 2.12327 2.03445 2.12546 2.11097 2.07719 2.09491 1.96863 2.21453 2.09670 2.17722 2.03546 2.07048 1.98831 2.23949 2.05539 2.08298 2.09571 2.10450 2.07238 2.11539 2.09542 2.13967 2.08259 2.06092 1.82598 1.91943 1.92203 1.93673 1.92801 1.92925 1.93268 1.93656 1.82935 1.92862 1.91720 1.91710 1.93004 1.81014 1.92976 1.93520 1.92142 1.93497 3.13424 -0.00361 2.40115 -0.82875 -3.06732 1.13493 -0.99535 0.03948 -3.09498 1.04130 -1.10708 3.10778 3.13104 -0.01006 -1.05636 -3.13181 1.07633 -3.13925 0.00149 -0.74922 -2.88622 1.34882 2.44391 0.30691 -1.74124 0.08974 -3.06785 -3.10534 0.02025 3.07739 -0.05742 -0.01065 3.13772 0.99372 -1.13032 3.11353 3.08827 0.96423 -1.07511 -1.07509 3.08406 1.04472 -0.63896 2.53102 1.47483 -1.63837 -2.73708 0.43290 0.31915 -2.86264 -2.80499 0.29641 -0.01233 3.12248 3.11199 -0.03639 -0.01570 3.09726 -3.11931 -0.00635 0.03058 -3.11495 3.13334 -0.01219 3.10984 -0.01570 -0.00225 -3.12779 -0.00724 3.13978 3.12738 -0.00879 -0.00461 -3.13748 -3.13925 0.01107 0.01445 -3.13547 -3.13263 0.00064 -0.00530 3.13586 -3.14125 -0.00009 3.13235 -0.00812 -0.00051 -3.14098 -0.04603 -3.10596 3.09931 0.03938 -3.10542 0.02890 0.01996 -3.12891 0.04062 -3.09429 3.08806 -0.04685 -0.00191 3.14052 3.14019 -0.00056 -0.00015 -3.14118 3.14032 -0.00072 -3.14002 0.00102 0.00071 -3.14143</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">0.000117 0.000021 0.007550 0.001484</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">-2.730171e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 20 21 21 22 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">16 36 18 24 19 25 20 26 22 43 7 9 12 8 27 28 11 29 30 10 13 11 16 17 14 31 15 32 15 20 21 18 19 33 19 22 23 34 23 35 37 38 39 40 41 42 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3916 1.0032 1.4061 1.4873 1.3893 1.4743 1.3817 1.4866 1.3992 0.9893 1.5011 1.4178 1.3611 1.5319 1.1014 1.1061 1.5186 1.1084 1.1034 1.4707 1.4044 1.4315 1.4269 1.4033 1.409 1.0915 1.4227 1.0905 1.4511 1.4449 1.4257 1.4194 1.4211 1.0935 1.4186 1.4144 1.3954 1.0933 1.4311 1.0979 1.0994 1.0992 1.1052 1.1052 1.1055 1.0986 1.1003 1.0994 1.1003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">16 18 19 20 22 7 7 9 6 6 6 8 8 27 7 7 7 11 11 29 6 6 10 9 9 11 8 8 10 6 6 14 9 9 15 12 12 15 13 13 14 1 1 10 11 11 19 2 2 16 3 3 17 4 4 14 15 15 23 5 5 20 21 21 22 2 2 2 37 37 38 3 3 3 40 40 41 4 4 4 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">36 24 25 26 43 9 12 12 8 27 28 27 28 28 11 29 30 29 30 30 10 13 13 11 16 16 10 17 17 14 31 31 15 32 32 15 20 20 14 21 21 10 18 18 19 33 33 16 19 19 17 18 18 14 22 22 23 34 34 20 23 23 22 35 35 37 38 39 38 39 39 40 41 42 41 42 42 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">106.5315 119.296 118.4121 123.442 111.8592 118.6964 118.8215 122.4128 110.0157 107.9186 107.5783 111.9794 110.3231 108.8939 109.5126 109.7262 108.8856 110.6995 110.9333 107.0349 118.0013 116.8381 125.1535 120.5018 122.5594 116.9012 117.6783 120.7423 121.5588 122.0887 117.4841 120.4261 122.5147 117.4891 119.9951 117.7167 120.633 121.6495 118.4171 122.994 118.5871 121.6543 116.5656 121.7798 120.9497 119.0145 120.0295 112.7941 126.8832 120.1321 124.7458 116.6235 118.6295 113.9218 128.3133 117.7649 119.3457 120.0753 120.5789 118.7384 121.203 120.0586 122.5942 119.3235 118.0823 104.6211 109.9752 110.1245 110.9667 110.467 110.5379 110.7343 110.9567 104.8139 110.5016 109.8477 109.8419 110.5831 103.7132 110.567 110.8788 110.0892 110.8657</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">36 36 24 24 18 18 18 25 25 19 19 19 26 26 20 20 20 43 43 9 9 9 12 12 12 7 7 12 12 7 7 9 9 6 6 6 27 27 27 28 28 28 7 7 29 29 30 30 6 6 13 13 6 6 10 10 9 9 16 16 9 9 11 11 8 8 10 10 6 6 31 31 9 9 32 32 12 12 20 20 12 12 15 15 13 13 14 14 1 1 10 10 11 11 33 33 2 2 16 16 4 4 14 14 15 15 34 34 5 5 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">16 16 18 18 24 24 24 19 19 25 25 25 20 20 26 26 26 22 22 7 7 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">10 18 16 19 37 38 39 17 18 40 41 42 14 22 44 45 46 20 23 8 27 28 8 27 28 10 13 10 13 14 31 14 31 11 29 30 11 29 30 11 29 30 10 17 10 17 10 17 11 16 11 16 15 32 15 32 8 17 8 17 1 18 1 18 19 33 19 33 15 20 15 20 14 21 14 21 13 21 13 21 4 22 4 22 23 34 23 34 2 19 2 19 3 18 3 18 3 17 3 17 5 23 5 23 22 35 22 35 21 35 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">179.5786 -0.2071 137.5758 -47.484 -175.7447 65.0268 -57.0292 2.262 -177.3291 59.662 -63.4311 178.0625 179.3955 -0.5761 -60.5252 -179.4397 61.6691 -179.8658 0.0855 -42.9272 -165.3681 77.2814 140.0257 17.5848 -99.7656 5.1416 -175.7751 -177.9231 1.1602 176.3213 -3.29 -0.6103 179.7784 56.9359 -64.7624 178.3919 176.9448 55.2465 -61.5992 -61.598 176.7037 59.858 -36.6097 145.0169 84.5016 -93.8718 -156.8233 24.8033 18.2857 -164.0173 -160.7139 16.983 -0.7063 178.9047 178.3038 -2.0852 -0.8996 177.4597 -178.7231 -0.3638 1.7523 -178.4733 179.5272 -0.6984 178.1805 -0.8997 -0.129 -179.2092 -0.4147 179.8962 179.1854 -0.5037 -0.2641 -179.7644 -179.8656 0.6341 0.8279 -179.6494 -179.4863 0.0364 -0.3035 179.6714 -179.9802 -0.0053 179.4703 -0.4652 -0.0292 -179.9647 -2.6372 -177.9586 177.5774 2.2561 -177.9276 1.6559 1.1434 -179.2732 2.3273 -177.2899 176.9328 -2.6843 -0.1097 179.9385 179.9196 -0.0323 -0.0083 -179.9766 179.9268 -0.0415 -179.9102 0.0585 0.0405</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.661694"
                                 y3="-2.20177"
                                 z3="0.398548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.266605"
                                 y3="-2.22758"
                                 z3="0.07405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.678102"
                                 y3="0.175098"
                                 z3="-0.298482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.684484"
                                 y3="1.567882"
                                 z3="0.621713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.344544"
                                 y3="-0.739568"
                                 z3="0.151026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.646008"
                                 y3="1.338113"
                                 z3="0.409482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.161261"
                                 y3="2.574818"
                                 z3="0.671968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.358464"
                                 y3="2.635999"
                                 z3="-0.276263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.02848"
                                 y3="0.122363"
                                 z3="0.099963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.483293"
                                 y3="0.158024"
                                 z3="0.043161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.178349"
                                 y3="1.379488"
                                 z3="-0.176353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.999946"
                                 y3="1.401518"
                                 z3="0.467802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.739747"
                                 y3="-1.000122"
                                 z3="-0.143271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.796377"
                                 y3="0.25789"
                                 z3="0.237245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.160056"
                                 y3="-0.98457"
                                 z3="-0.07894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.270695"
                                 y3="-1.01108"
                                 z3="0.170259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.558198"
                                 y3="1.433171"
                                 z3="-0.300814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.676994"
                                 y3="-0.975046"
                                 z3="0.049488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.329522"
                                 y3="0.250889"
                                 z3="-0.201698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.233072"
                                 y3="0.321438"
                                 z3="0.311661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.955674"
                                 y3="-2.137594"
                                 z3="-0.317267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.975799"
                                 y3="-0.839094"
                                 z3="0.070783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.328776"
                                 y3="-2.064297"
                                 z3="-0.243225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.338499"
                                 y3="-2.377079"
                                 z3="1.050174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.429346"
                                 y3="1.3942"
                                 z3="-0.567232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.12644"
                                 y3="1.773505"
                                 z3="0.733119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.47447"
                                 y3="3.483777"
                                 z3="0.56138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.507529"
                                 y3="2.542658"
                                 z3="1.73753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.034984"
                                 y3="2.781413"
                                 z3="-1.334108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.96531"
                                 y3="3.540481"
                                 z3="-0.041905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.494401"
                                 y3="2.363941"
                                 z3="0.704918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.235673"
                                 y3="-1.948869"
                                 z3="-0.396845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.053933"
                                 y3="2.384593"
                                 z3="-0.483614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.463968"
                                 y3="-3.083798"
                                 z3="-0.558814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.94185"
                                 y3="-2.952447"
                                 z3="-0.425921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.360418"
                                 y3="-2.947176"
                                 z3="0.472784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.63384"
                                 y3="-3.422724"
                                 z3="0.894431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.162331"
                                 y3="-1.696973"
                                 z3="0.801341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.962534"
                                 y3="-2.20559"
                                 z3="2.060236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.135221"
                                 y3="1.816677"
                                 z3="-1.532508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.312295"
                                 y3="2.102632"
                                 z3="0.257074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.457963"
                                 y3="1.003294"
                                 z3="-0.610488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.786811"
                                 y3="-1.612543"
                                 z3="-0.035648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.531865"
                                 y3="1.143565"
                                 z3="1.532737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.174192"
                                 y3="2.840052"
                                 z3="0.98575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.608608"
                                 y3="1.556741"
                                 z3="-0.226625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 20 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.21769999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20NO5/c1-24-16-9-12-6-7-21-10-13-11(4-5-15(22)19(13)25-2)8-14(21)17(12)18(23)20(16)26-3/h4-5,8-10,22-23H,6-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,24,21,23,8,7,13,17,12,15,11,14,9,22,19,10,16,20,18,6,5,1,3,4,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46OOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s8s10;s6;s9;s12;s13s14;s1s10;s11;s2s16;s3s17s18;s4s14;s15;s5s20;s21s22;s2;s3;s4;s7;s7;s8;s8;s12;s13;s17;s21;s23;s1;s24;s24;s24;s25;s25;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.625172 0.000000 4.718780 2.811399 0.000000 7.384718 9.737939 10.496180 0.000000 8.142429 10.715250 12.065765 2.881262 0.000000 4.225681 6.079510 6.469017 4.050571 6.070986 0.000000 5.014165 6.346210 6.093928 4.949514 7.319975 1.500007 0.000000 4.894009 5.677535 4.971499 6.201972 8.421007 2.484484 1.528457 0.000000 2.856245 4.846092 5.663900 4.957195 6.431249 1.424354 2.521776 2.868583 0.000000 2.393064 3.665909 4.208733 6.353259 7.879869 2.461854 2.825608 2.501594 1.456358 0.000000 3.663721 4.175459 3.703207 6.911648 8.788474 2.884772 2.493413 1.503667 2.505724 1.422415 0.000000 5.137712 7.252245 7.813048 2.694088 4.853878 1.356676 2.467617 3.654654 2.426119 3.722842 4.227715 0.000000 2.739424 5.159209 6.526409 4.768731 5.618563 2.404509 3.775795 4.200185 1.381777 2.513556 3.765491 2.780177 0.000000 5.094148 7.489320 8.491799 2.329988 3.686712 2.412599 3.782164 4.814748 2.831436 4.285232 5.116341 1.412566 2.440720 0.000000 4.039226 6.547553 7.926522 3.657685 4.197958 2.815272 4.315277 5.052469 2.459064 3.820265 4.941661 2.453157 1.421850 1.431288 0.000000 1.356739 2.339398 3.638291 7.431647 8.619538 3.752745 4.190476 3.785860 2.513397 1.415260 2.417330 4.914014 3.026744 5.223982 4.437833 0.000000 4.159162 3.747461 2.465106 8.295240 10.148362 4.264845 3.713333 2.507235 3.786522 2.459583 1.386490 5.611126 4.941464 6.484706 6.212337 2.802488 0.000000 2.384980 1.384589 2.334170 8.758324 10.024818 4.916162 5.034818 4.303643 3.810316 2.469051 2.800138 6.168524 4.421016 6.592414 5.838470 1.411935 2.436459 0.000000 3.673301 2.494555 1.354171 9.146845 10.725722 5.129473 4.851633 3.810708 4.313523 2.858251 2.429387 6.467947 5.221679 7.139409 6.607273 2.443294 1.415117 1.411313 0.000000 6.412674 8.876850 9.931015 1.361443 2.368512 3.729641 4.951536 6.080142 4.271449 5.725000 6.516437 2.485519 3.762553 1.440024 2.481052 6.640375 7.893983 8.019897 8.578259 0.000000 4.672964 7.233432 8.938176 4.195357 3.695702 4.235949 5.735913 6.434334 3.766518 5.010409 6.224782 3.749008 2.496888 2.463981 1.421011 5.368580 7.428402 6.743761 7.667613 2.841502 0.000000 6.783851 9.346119 10.708434 2.486347 1.374703 4.858193 6.197226 7.233229 5.095887 6.535662 7.494332 3.746154 4.244512 2.445601 2.823471 7.249217 8.839139 8.653887 9.372903 1.398749 2.432610 0.000000 6.026317 8.602784 10.254538 3.750649 2.444107 5.056204 6.520690 7.378250 4.887222 6.229035 7.362527 4.235668 3.744808 2.823411 2.428198 6.695764 8.627859 8.084832 8.962585 2.451283 1.377049 1.420691 0.000000 3.738214 1.457438 2.906512 10.779911 11.831458 7.073009 7.174128 6.536900 5.945285 4.722651 5.059912 8.274644 6.345502 8.589536 7.709884 3.471545 4.417312 2.393255 3.080817 9.972079 8.409551 10.474223 9.758428 0.000000 6.049317 4.266847 1.456984 11.178594 12.970780 7.142671 6.497566 5.228821 6.560016 5.134603 4.268955 8.492603 7.570232 9.330185 8.926074 4.860416 2.883746 3.683628 2.418685 10.752229 10.030686 11.639244 11.305015 4.245997 0.000000 8.750416 11.156094 11.956852 1.460797 2.588810 5.507217 6.338851 7.601746 6.403920 7.809856 8.363726 4.151713 6.121889 3.692194 4.898839 8.864683 9.745617 10.204372 10.607515 2.423008 5.143322 2.930586 4.348973 12.197241 12.628640 0.000000 6.075784 7.438742 7.038527 4.625853 7.243121 2.157863 1.114715 2.186326 3.430010 3.893844 3.465506 2.582951 4.546675 3.987814 4.818437 5.281349 4.605516 6.113738 5.840564 4.918316 6.207109 6.260181 6.803248 8.269169 7.300875 5.907562 0.000000 5.063059 6.297062 6.040324 5.399281 7.761502 2.131968 1.120874 2.188188 2.961240 3.083745 2.794200 3.033454 4.200524 4.287985 4.780890 4.265460 3.833065 5.026851 4.860087 5.425884 6.174198 6.654410 6.966870 6.929253 6.457461 6.753516 1.798153 0.000000 5.312906 6.125055 5.424384 6.165242 8.310257 2.819389 2.197820 1.115715 3.184361 2.996668 2.147807 3.789695 4.343705 4.849396 5.095719 4.262992 3.041720 4.796409 4.305797 6.042553 6.415290 7.156207 7.310325 7.128470 5.622419 7.521655 2.522824 3.125728 0.000000 5.767116 6.211275 5.017615 6.967876 9.349316 3.445745 2.167190 1.114125 3.931281 3.417688 2.175627 4.534117 5.286273 5.790250 6.123406 4.566725 2.654257 4.829927 4.054189 6.993367 7.518806 8.208067 8.430278 6.898446 4.980975 8.318611 2.513900 2.507422 1.763939 0.000000 6.181643 8.197028 8.519839 2.331758 4.976160 2.134517 2.664225 3.985135 3.428640 4.596307 4.855963 1.107686 3.887821 2.178384 3.455249 5.863682 6.205786 7.047307 7.200893 2.710986 4.639122 4.101085 4.886021 9.162467 9.065982 3.679826 2.314035 3.179593 4.097373 4.672367 0.000000 2.072827 4.535408 6.284397 5.761677 6.251470 3.409221 4.665154 4.855598 2.146298 2.754532 4.117533 3.883989 1.103862 3.439340 2.175818 2.735496 5.083392 4.056662 5.071294 4.651395 2.727701 4.890713 4.097611 5.774827 7.458393 7.059322 5.521672 5.028093 4.986843 5.924801 4.991599 0.000000 5.247451 4.650630 2.748466 8.845829 10.876188 4.897161 4.065028 2.715097 4.654301 3.441408 2.149991 6.206535 5.878052 7.208970 7.080161 3.890769 1.088289 3.422493 2.169820 8.576918 8.343407 9.603935 9.493167 5.164895 2.574967 10.271021 4.775631 4.187535 3.161465 2.427659 6.655352 6.098126 0.000000 4.326153 6.814267 8.773909 5.287954 4.588917 4.878101 6.358191 6.885267 4.114092 5.143214 6.451225 4.624642 2.736297 3.451244 2.174718 5.219650 7.532334 6.521371 7.576224 3.934856 1.093353 3.427008 2.148601 7.997924 9.957086 6.219018 6.953127 6.764614 6.873460 7.985410 5.592478 2.505912 8.508348 0.000000 6.697019 9.250462 11.071638 4.647273 2.682769 6.128708 7.602484 8.423009 5.868151 7.153847 8.338176 5.330155 4.642104 3.917794 3.425101 7.493006 9.565569 8.855541 9.811726 3.429973 2.149578 2.171204 1.094554 10.401706 12.174457 5.008118 7.896659 8.035697 8.332137 9.487594 5.960938 4.812080 10.459992 2.484917 0.000000 1.024381 2.076140 4.620657 8.368905 8.986291 5.235103 5.947132 5.721610 3.872854 3.255179 4.378875 6.158242 3.712353 6.076221 4.958922 1.961642 4.606579 2.408703 3.815746 7.360972 5.435112 7.643670 6.785091 3.086642 6.040311 9.714904 7.028627 5.930519 6.151290 6.520024 7.199383 2.914200 5.675425 4.935338 7.357365 0.000000 4.185042 1.992668 3.790689 11.465092 12.297710 7.895393 8.122138 7.507162 6.679737 5.547383 6.012340 9.040465 6.896988 9.222113 8.224163 4.201333 5.414482 3.245659 4.049466 10.569500 8.769237 10.950707 10.118958 1.097659 5.096278 12.858110 9.226166 7.910478 8.037859 7.925974 9.979464 6.187958 6.174143 8.234154 10.668163 3.334550 0.000000 4.546735 2.098636 2.224576 11.328943 12.560313 7.464501 7.367345 6.558431 6.436307 5.090113 5.127632 8.736971 7.001184 9.186846 8.399080 4.001693 4.218300 2.695062 2.856474 10.600857 9.196926 11.194982 10.549378 1.096887 3.391112 12.769603 8.422878 7.129355 7.134828 6.764390 9.562391 6.514104 4.770286 8.842304 11.242118 4.015657 1.807259 0.000000 3.695506 2.104694 3.426845 10.458174 11.560463 6.836561 6.916055 6.472212 5.797148 4.664802 5.060316 8.001450 6.230939 8.342226 7.536462 3.499266 4.559309 2.685137 3.398726 9.695491 8.267718 10.227204 9.573627 1.091322 4.691867 11.855791 8.011022 6.518978 7.198432 6.813199 8.850050 5.755390 5.326022 7.923611 10.238925 3.137031 1.814158 1.811911 0.000000 6.315801 4.735902 2.103939 11.034880 12.849639 7.070036 6.412698 5.006680 6.544306 5.184043 4.205607 8.387761 7.558407 9.237710 8.875329 5.082341 2.881873 4.042191 2.735561 10.636644 9.987865 11.535962 11.234743 4.989249 1.093963 12.469293 7.131031 6.549131 5.194468 4.752005 8.931738 7.487146 2.398847 9.945290 12.110763 6.400362 5.795924 4.218213 5.519206 0.000000 6.338453 4.792607 2.103861 11.015810 12.972468 7.001835 6.183067 5.010925 6.590332 5.210232 4.219041 8.344418 7.714833 9.293620 9.023550 5.102673 2.888679 4.057093 2.751511 10.694877 10.208067 11.666599 11.438793 4.652429 1.093187 12.452191 6.932557 6.006720 5.553613 4.588363 8.821947 7.727752 2.393391 10.226804 12.356216 6.415951 5.603221 3.841317 4.861484 1.820914 0.000000 6.699800 4.592592 1.987753 12.217860 13.932935 8.174765 7.573390 6.323078 7.515184 6.069466 5.310774 9.527504 8.451888 10.316287 9.835672 5.619165 3.935589 4.318000 3.243511 11.747152 10.880946 12.587969 12.184917 4.321672 1.101241 13.672400 8.393424 7.496090 6.703730 6.076993 10.130706 8.243358 3.675800 10.730876 13.016809 6.539469 5.018151 3.311097 4.863833 1.805923 1.809354 0.000000 8.480150 11.071057 12.595189 3.868721 0.996259 6.827443 8.143121 9.189859 7.033952 8.457880 9.452309 5.679093 6.078949 4.415490 4.669377 9.079789 10.787303 10.483552 11.272658 3.222187 3.877190 1.972135 2.507809 12.197814 13.564287 3.534461 8.134775 8.580050 9.064950 10.156442 5.897936 6.569702 11.562850 4.596223 2.313339 9.258053 12.586277 12.976439 11.949542 13.452845 13.618913 14.494365 0.000000 8.922559 11.406110 12.384449 2.103052 2.343161 5.995237 6.898358 8.231472 6.792188 8.211753 8.879441 4.662501 6.399455 4.051739 5.122419 9.164273 10.259393 10.531350 11.035165 2.729720 5.194002 2.913690 4.277619 12.390857 13.132619 1.095711 6.565985 7.180005 8.255819 8.968093 4.298339 7.275195 10.847347 6.228400 4.810593 9.845322 13.010104 13.028669 11.984002 13.050053 12.942935 14.153741 3.181346 0.000000 9.336267 11.641406 12.215896 1.992528 3.679601 5.757493 6.348762 7.640368 6.829611 8.168159 8.558544 4.445445 6.749431 4.317112 5.645758 9.317315 9.917357 10.605537 10.883097 3.250501 6.069075 3.976107 5.382247 12.639805 12.780900 1.097099 5.751635 6.730454 7.573467 8.233964 3.721076 7.753150 10.343163 7.158452 6.088064 10.324471 13.366388 13.145661 12.273536 12.605974 12.529450 13.847646 4.609139 1.818019 0.000000 9.105775 11.518756 12.364358 2.102868 2.342090 6.000419 6.904714 8.039994 6.798164 8.216329 8.788888 4.663270 6.402189 4.054047 5.125396 9.251662 10.167828 10.596216 11.015832 2.731098 5.196177 2.914540 4.278998 12.642726 13.043415 1.095710 6.477814 7.447774 7.819900 8.802353 4.294886 7.275478 10.697718 6.230810 4.811505 10.060709 13.263837 13.218935 12.380476 12.813199 12.941472 14.082687 3.180030 1.808856 1.818092 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5376615 0.0931213 0.0809209</array>
                  </module>
               </module>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="300">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="300">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="300">1.13225 0.85949 0.94231 0.90115 1.18755 1.00290 1.28332 0.41268 0.22498 0.50627 1.13227 0.85946 0.93713 0.91043 1.15963 1.08699 1.20277 0.30821 0.30880 0.39644 1.13225 0.85940 0.94199 0.89024 1.02283 1.15038 1.28682 0.19651 0.31168 0.46006 1.13226 0.85941 0.94133 0.89411 1.07491 1.09424 1.28615 0.23789 0.29482 0.45396 1.13226 0.85946 0.94471 0.90007 1.01451 1.15103 1.30735 0.25301 0.36334 0.51502 1.15926 0.83092 0.83569 0.72178 1.00383 0.99889 1.05866 0.06189 0.11353 0.36113 1.17433 0.81420 0.73462 0.66165 0.88607 0.79999 0.94304 0.09262 0.11702 0.17760 1.17419 0.81417 0.71804 0.69418 0.88465 0.90817 0.90879 0.15208 0.16392 0.18721 1.17433 0.81376 0.76056 0.36777 0.92919 0.84081 0.81938 -0.08563 -0.11235 0.17925 1.17413 0.81382 0.73619 0.46074 0.88477 0.92013 0.87503 -0.04751 -0.08784 0.23212 1.17431 0.81377 0.75102 0.38487 0.92899 0.89708 0.78301 -0.19293 -0.27245 0.16669 1.17436 0.81390 0.76242 0.55801 0.83982 0.98591 0.75953 0.13409 0.15528 0.17234 1.17430 0.81377 0.74861 0.62647 0.92899 0.95404 0.75610 0.00025 0.22597 0.20570 1.17422 0.81375 0.74656 0.47754 0.91408 0.91454 0.82502 -0.13972 -0.15416 0.21096 1.17432 0.81375 0.75686 0.42046 0.93417 0.91436 0.77346 -0.17666 -0.27266 0.18060 1.17434 0.81374 0.76868 0.34075 0.92906 0.82035 0.81929 0.08591 -0.00545 0.18782 1.17421 0.81397 0.73708 0.59109 0.91953 0.92027 0.83650 0.16493 0.23352 0.27982 1.17421 0.81392 0.75192 0.33426 0.89820 0.80906 0.89672 0.06410 0.04260 0.24765 1.17437 0.81383 0.77617 0.27520 0.78525 0.96314 0.81650 -0.03775 -0.06444 0.18780 1.17430 0.81378 0.76746 0.32576 0.92379 0.81603 0.83687 0.02153 0.03291 0.18707 1.17431 0.81402 0.74912 0.55281 0.92371 0.93007 0.78727 0.14898 0.14972 0.22118 1.17432 0.81396 0.76773 0.30129 0.77162 0.94959 0.85573 -0.02013 -0.00769 0.20358 1.17434 0.81401 0.75072 0.55774 0.94695 0.90903 0.77715 0.12420 0.07358 0.23019 1.17434 0.81426 0.75118 0.69245 0.81631 0.99043 0.83914 0.11231 0.21035 0.12342 1.17434 0.81424 0.75291 0.69324 0.89080 0.78378 0.97209 0.17710 0.09913 0.17175 1.17436 0.81417 0.75603 0.68784 0.66507 0.98274 0.98993 0.04463 0.18030 0.19644 0.50668 0.24485 0.50246 0.22632 0.50408 0.24375 0.50576 0.23402 0.49797 0.19866 0.49749 0.18573 0.51563 0.21934 0.51207 0.22616 0.51073 0.24293 0.44576 0.14886 0.51401 0.24096 0.50979 0.21575 0.51812 0.25866 0.51466 0.24458 0.51546 0.24955 0.51030 0.22899 0.47150 0.14055 0.51290 0.23611 0.51481 0.24965 0.51292 0.23615</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9089 2.1547 1.4346</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2163</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-31.0650 -107.9679 -148.6166</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.7227 -3.0039 -0.2717</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">64.8182 -12.0848 -52.7334 -16.7227 -3.0039 -0.2717</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">104.7205 -17.1297 -50.0880 19.2692 -31.5515 2.5957 -1.1892 0.8016 -6.9328 47.1647</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8376.7189 -2037.4060 -341.3849 -773.6276 -152.1686 -124.2876 6.7625 -172.8004 -10.6068 -1901.6157 -2251.0306 -449.3619 -78.1667 -101.7918 -10.1240</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.734175"
                                 y3="-2.310987"
                                 z3="0.342862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.312058"
                                 y3="-2.259699"
                                 z3="0.123829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.739224"
                                 y3="0.216901"
                                 z3="-0.287687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.744267"
                                 y3="1.617471"
                                 z3="0.517548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.440299"
                                 y3="-0.754741"
                                 z3="0.091039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.675178"
                                 y3="1.289105"
                                 z3="0.406193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.120486"
                                 y3="2.522235"
                                 z3="0.721629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.323918"
                                 y3="2.625021"
                                 z3="-0.220631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.01774"
                                 y3="0.079586"
                                 z3="0.146993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.486538"
                                 y3="0.124316"
                                 z3="0.087922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.168467"
                                 y3="1.368315"
                                 z3="-0.103736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.034132"
                                 y3="1.358732"
                                 z3="0.439299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.764995"
                                 y3="-1.069154"
                                 z3="-0.053405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.846906"
                                 y3="0.227037"
                                 z3="0.229905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.186952"
                                 y3="-1.041377"
                                 z3="-0.017859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.294387"
                                 y3="-1.049212"
                                 z3="0.1675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.565931"
                                 y3="1.430149"
                                 z3="-0.216037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.709628"
                                 y3="-0.990059"
                                 z3="0.076771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-4.357646"
                                 y3="0.252086"
                                 z3="-0.145653">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.287041"
                                 y3="0.337331"
                                 z3="0.269824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.991515"
                                 y3="-2.200058"
                                 z3="-0.224677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.044007"
                                 y3="-0.838557"
                                 z3="0.058442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.381483"
                                 y3="-2.083602"
                                 z3="-0.184129">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.540448"
                                 y3="-2.452568"
                                 z3="0.939797">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.446697"
                                 y3="1.476955"
                                 z3="-0.579852">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.185613"
                                 y3="1.967857"
                                 z3="0.616126">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.550293"
                                 y3="3.391019"
                                 z3="0.629889">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.460165"
                                 y3="2.441227"
                                 z3="1.771198">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.972465"
                                 y3="2.765352"
                                 z3="-1.262382">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.910763"
                                 y3="3.520581"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a31"
                                 x3="2.483822"
                                 y3="2.332245"
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                           <atom elementType="H"
                                 id="a32"
                                 x3="0.242457"
                                 y3="-2.008844"
                                 z3="-0.235426">
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                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.042795"
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                                 z3="-0.374789">
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                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.754759"
                                 y3="-3.528518"
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
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                                 id="a40"
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                                 z3="-1.526989">
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                           </atom>
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                                 id="a41"
                                 x3="-6.331231"
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                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.502289"
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                                 z3="-0.680296">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.865901"
                                 y3="-1.633034"
                                 z3="-0.070725">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.663617"
                                 y3="1.411957"
                                 z3="1.436619">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.17772"
                                 y3="3.046956"
                                 z3="0.826376">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.700407"
                                 y3="1.757311"
                                 z3="-0.33327">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 20 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.21769999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20NO5/c1-24-16-9-12-6-7-21-10-13-11(4-5-15(22)19(13)25-2)8-14(21)17(12)18(23)20(16)26-3/h4-5,8-10,22-23H,6-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,24,21,23,8,7,13,17,12,15,11,14,9,22,19,10,16,20,18,6,5,1,3,4,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46OOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s8s10;s6;s9;s12;s13s14;s1s10;s11;s2s16;s3s17s18;s4s14;s15;s5s20;s21s22;s2;s3;s4;s7;s7;s8;s8;s12;s13;s17;s21;s23;s1;s24;s24;s24;s25;s25;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.126634 3.905994 1.093465 3.437437 2.184170 8.605900 8.406915 9.656817 9.545618 5.246978 2.583630 10.285431 4.804732 4.176374 3.216723 2.444471 6.605800 6.150761 0.000000 4.404905 6.912886 8.926615 5.358811 4.631353 4.892949 6.374894 6.954889 4.159379 5.209771 6.531001 4.631976 2.759417 3.471003 2.188650 5.291824 7.630067 6.617369 7.685558 3.984743 1.093293 3.467170 2.166734 8.204352 10.099540 6.393477 6.927424 6.717009 6.936886 8.036062 5.600923 2.561572 8.607296 0.000000 6.802400 9.351987 11.204661 4.680613 2.682480 6.120813 7.589008 8.449151 5.895992 7.202996 8.386199 5.310765 4.654238 3.902284 3.430231 7.562586 9.634229 8.943779 9.901469 3.444470 2.157139 2.175443 1.097913 10.631929 12.285286 5.173748 7.829043 7.977558 8.335845 9.493506 5.956994 4.856776 10.521481 2.489356 0.000000 1.003219 1.960786 4.586942 8.569137 9.210837 5.303801 5.986236 5.738604 3.930163 3.259111 4.367675 6.261099 3.795744 6.224959 5.077998 1.933293 4.557142 2.332277 3.748312 7.544822 5.574227 7.841232 6.957610 3.135994 6.016161 9.987683 7.049881 5.940074 6.147536 6.516016 7.273592 2.964396 5.630006 5.083520 7.533045 0.000000 4.233669 2.060601 3.919894 11.697609 12.530682 8.047824 8.269115 7.660613 6.815616 5.671902 6.147035 9.205238 7.028933 9.407489 8.369144 4.314252 5.527742 3.354615 4.156170 10.776881 8.913896 11.158213 10.292695 1.099390 5.256593 13.147106 9.364331 8.030264 8.186851 8.071121 10.113055 6.284508 6.295977 8.381092 10.837697 3.342669 0.000000 4.657081 2.130075 2.314385 11.641155 12.860790 7.713422 7.631230 6.787891 6.647936 5.284665 5.331276 8.995381 7.197389 9.450342 8.608637 4.166192 4.381818 2.829829 2.988947 10.879728 9.393247 11.464671 10.772784 1.099229 3.513878 13.122056 8.683476 7.411167 7.324878 7.000727 9.792525 6.653206 4.934342 9.030133 11.454061 4.024388 1.811578 0.000000 3.974552 2.136493 3.318704 10.878511 12.023811 7.122213 7.135394 6.635546 6.070648 4.875890 5.194406 8.326274 6.538457 8.716993 7.878930 3.727465 4.579321 2.779657 3.374206 10.102780 8.629116 10.653435 9.970261 1.105235 4.590674 12.329118 8.216955 6.720447 7.351019 6.922853 9.131756 6.019564 5.305582 8.288145 10.640038 3.371661 1.811065 1.811710 0.000000 6.349507 4.829327 2.132767 11.025660 12.910002 7.060166 6.403850 4.988434 6.557792 5.194146 4.204115 8.373495 7.617662 9.259691 8.914890 5.103921 2.882198 4.083386 2.769379 10.645478 10.052516 11.575302 11.286353 5.047923 1.105160 12.457457 7.131863 6.542348 5.190083 4.740903 8.849920 7.558773 2.395031 10.057950 12.176361 6.347087 5.959003 4.305559 5.438856 0.000000 6.439232 4.894464 2.135782 11.093857 13.109179 7.066698 6.237038 5.047647 6.659925 5.271985 4.259249 8.409373 7.817743 9.387202 9.116966 5.180854 2.907420 4.130468 2.799141 10.779917 10.318640 11.774888 11.544499 4.766417 1.105481 12.524267 6.994609 6.069613 5.597278 4.618909 8.824786 7.819171 2.381217 10.371402 12.471075 6.427295 5.787569 4.064915 4.797789 1.816384 0.000000 6.824397 4.766775 2.051528 12.312433 14.098628 8.249928 7.631003 6.359550 7.611511 6.157461 5.367868 9.603406 8.593203 10.433643 9.964820 5.731794 3.970931 4.439428 3.324701 11.858224 11.037100 12.730627 12.336301 4.442884 1.098595 13.771165 8.450250 7.560939 6.742424 6.101298 10.137950 8.391026 3.678241 10.931682 13.182995 6.586289 5.264428 3.468392 4.798206 1.803533 1.803732 0.000000 8.636666 11.197202 12.741998 3.925962 0.989294 6.862318 8.167233 9.231827 7.096830 8.536785 9.519925 5.705855 6.126933 4.438757 4.716505 9.181965 10.873239 10.596084 11.381006 3.263254 3.918684 1.991777 2.527491 12.474386 13.680516 3.728401 8.100547 8.582746 9.066743 10.178565 5.952722 6.636141 11.634761 4.621994 2.314557 9.468017 12.796734 13.246869 12.398467 13.508521 13.745446 14.655509 0.000000 9.250920 11.647743 12.579024 2.137950 2.560280 6.077686 6.911439 8.247346 6.933893 8.360743 8.965506 4.735991 6.570374 4.174623 5.308002 9.376238 10.362203 10.734201 11.194512 2.857331 5.412105 3.096340 4.478157 12.810955 13.264641 1.100328 6.476127 7.205526 8.211336 8.938696 4.352938 7.465179 10.903540 6.447640 5.018944 10.207044 13.377104 13.464701 12.545734 13.099302 13.072423 14.324930 3.403670 0.000000 9.567624 11.776655 12.298939 2.047825 3.881053 5.791766 6.320894 7.586094 6.902939 8.235775 8.563981 4.491019 6.856673 4.404775 5.775243 9.433414 9.931738 10.706028 10.943037 3.350595 6.227983 4.119738 5.529034 12.945002 12.799152 1.099419 5.641357 6.732096 7.454351 8.139838 3.766890 7.868664 10.311093 7.317428 6.247501 10.562377 13.624342 13.472076 12.703401 12.538451 12.550989 13.887487 4.814633 1.811551 0.000000 9.388843 11.731142 12.534726 2.137739 2.560879 6.088465 6.944242 8.071889 6.941103 8.358836 8.880367 4.746561 6.579995 4.184301 5.320096 9.435765 10.272218 10.774275 11.161605 2.864332 5.424799 3.104131 4.489128 13.007010 13.152404 1.100316 6.435881 7.494686 7.794380 8.798020 4.366059 7.476537 10.762564 6.460888 5.029287 10.361962 13.583660 13.584256 12.882582 12.843020 13.052136 14.218271 3.404520 1.803644 1.811398 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5250221 0.0909910 0.0787783</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= 282 282 283 284 284 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 19306 NPrTT= 99396 LenC2= 15468 LenP2D= 47935.</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= 300 RedAO= T EigKep= 2.03D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 281 282 283 283 283 MxSgAt= 46 MxSgA2= 46.</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">-1202.91531536379</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.01329459005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097979226262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.08564705225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072352462196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.42419851915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.661448533099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.18366222976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.759463710611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.22594953149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042287301730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.23677364533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010824113838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.23827571849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001502073159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.23840964703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133928538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.23844245796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032810939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.23846059002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018132057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.23847223472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011644698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.23846731928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004915437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.23847304532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005726042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.23847325094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.23847325287</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">-1203.23847325317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.23847325328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.23847325329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1203.23847325</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.198486575572e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.357498143255e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.670783592250e+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=      292242 IEndB=      292242 NGot=   939524096 MDV=   939338795</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338795 LenY=   939248354</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">7.51013195e-01 8.47710515e-01 5.64425956e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003508931 -0.041111247 0.006639925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004926627 -0.003146537 -0.003920130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014170364 -0.004107131 -0.002592400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000731800 0.002468570 0.000684897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023934783 -0.016303937 -0.002878888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002333495 0.001825551 -0.003019759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001154405 0.007950495 0.008902299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001725474 0.012358378 -0.009370374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006531794 0.016458229 0.004207403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003762740 0.005489930 0.000928550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007973096 0.002990540 0.003395328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009671060 0.004101703 0.001532911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009522816 -0.023171964 -0.005973511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006785557 0.001543052 0.001135185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010194811 -0.003424899 -0.000981858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007561018 0.013192093 -0.005844437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011529151 -0.001312237 -0.000123402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017359580 0.007132489 -0.005228870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016049266 -0.003818781 0.004086690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023569597 0.002256508 -0.000596453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016262808 -0.008837326 -0.003059606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004682009 -0.000406339 -0.000314677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008008071 0.000902014 0.000511406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013281207 -0.014340964 -0.005288764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012697151 -0.011126435 -0.000691234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004978517 0.017818179 0.004346413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000111573 -0.009591807 -0.000366810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001651484 -0.001779151 -0.008242964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003623791 -0.000654784 0.004518353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003141391 -0.005748531 0.001404080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007789107 -0.007653980 -0.002259942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002270809 0.009640981 0.003047123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000323651 0.003700352 0.000042818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000247377 -0.000252942 -0.000068481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000849589 -0.001467879 -0.000285608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009656720 0.017027544 -0.003083785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006013249 -0.001329698 0.006880270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002588814 0.000125987 0.002277965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001224599 0.000790456 0.009085381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000580629 0.005200078 -0.005007324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000409736 0.007025459 0.003654396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001834360 0.008565006 -0.001348719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001034254 0.005585748 0.001268182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004026678 0.001715849 0.001246417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007553757 0.001749490 0.000748967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004129464 0.001971887 0.000003039</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041111247</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008167665</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">-1203.25508369789</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25510462057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020922674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25510430898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000311586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25510478278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000473802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25510481566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25510483462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25510483551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25510483558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25510483561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1203.25510484</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.197610856073e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.307289760313e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.646280784129e+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=      292242 IEndB=      292242 NGot=   939524096 MDV=   939338795</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338795 LenY=   939248354</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="300">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="300">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="300">-18.909412 -18.908963 -18.901073 -18.895359 -18.894086 -14.214063 -10.095825 -10.093238 -10.088949 -10.088603 -10.080253 -10.079447 -10.072038 -10.065892 -10.053399 -10.051609 -10.044567 -10.041670 -10.038640 -10.033956 -10.033437 -10.032333 -10.030530 -10.026757 -10.026210 -10.012035 -1.095655 -1.091048 -1.077565 -1.077365 -1.052468 -1.049761 -0.916757 -0.900430 -0.864490 -0.853858 -0.825179 -0.817149 -0.787000 -0.783963 -0.750942 -0.746825 -0.738080 -0.728285 -0.707343 -0.697082 -0.663758 -0.661683 -0.643492 -0.632921 -0.609402 -0.599886 -0.595404 -0.575964 -0.575191 -0.562721 -0.555856 -0.549426 -0.545684 -0.540580 -0.523925 -0.521098 -0.517870 -0.515343 -0.505029 -0.498727 -0.497932 -0.488819 -0.484855 -0.481577 -0.475905 -0.471794 -0.465823 -0.465170 -0.454168 -0.451203 -0.438768 -0.435714 -0.427956 -0.422799 -0.419602 -0.411336 -0.409346 -0.401062 -0.387560 -0.385912 -0.379555 -0.357943 -0.354462 -0.350382 -0.309395 -0.290400 -0.284546 -0.219315 -0.190470 -0.136750 -0.132125 -0.123629 -0.087457 -0.084061 -0.077883 -0.057874 -0.049363 -0.044670 -0.031113 -0.019473 -0.013484 -0.008671 -0.003778 0.000467 0.003729 0.006918 0.010945 0.017733 0.029688 0.031850 0.040157 0.045143 0.049532 0.052997 0.057672 0.061360 0.066817 0.074791 0.078393 0.083800 0.088206 0.089999 0.090683 0.092663 0.100231 0.101784 0.104340 0.107083 0.111585 0.114219 0.120596 0.127121 0.129624 0.135361 0.136584 0.138322 0.147910 0.153661 0.160345 0.162742 0.167408 0.172989 0.174849 0.180530 0.188502 0.191539 0.195215 0.200457 0.206976 0.207762 0.211419 0.216715 0.219140 0.223101 0.231942 0.235618 0.241250 0.243947 0.247600 0.252485 0.263302 0.266494 0.274364 0.279335 0.283473 0.287745 0.289533 0.295052 0.302033 0.313143 0.315638 0.319309 0.322063 0.327701 0.332588 0.334826 0.350693 0.355505 0.362607 0.376114 0.379607 0.393960 0.396031 0.411143 0.417127 0.429894 0.441331 0.443036 0.463289 0.467493 0.472188 0.481239 0.488708 0.503590 0.522127 0.529620 0.543131 0.549226 0.555019 0.565866 0.587237 0.597635 0.600700 0.616354 0.634314 0.635991 0.649109 0.661243 0.678841 0.692262 0.701324 0.721145 0.734483 0.735061 0.743852 0.760889 0.767850 0.775467 0.787506 0.792004 0.810207 0.814207 0.820541 0.830507 0.846777 0.867695 0.879898 0.885796 0.897739 0.905792 0.921973 0.931622 0.955046 0.960405 0.968498 0.969880 0.975593 0.982888 0.992050 0.997671 1.002919 1.011740 1.023503 1.033438 1.045013 1.054260 1.067284 1.074049 1.085899 1.094740 1.110418 1.121309 1.133101 1.144516 1.154242 1.166182 1.219068 1.249678 1.288719 1.292338 1.298965 1.330011 1.415351 1.613007 1.631432 1.667460 1.677734 1.713473 22.129931 22.279958 22.387251 22.409222 22.420632 22.430560 22.435846 22.445772 22.455011 22.489611 22.507070 22.527719 22.546876 22.553859 22.603363 22.614168 22.633008 22.639997 22.676222 22.706382 31.366290 41.406840 41.420630 41.443047 41.450965 41.461250</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="300">29.116535 29.116637 29.116167 29.116436 29.117662 22.045154 15.954896 15.956045 15.954469 15.952876 15.954178 15.955396 15.957300 15.954024 15.951544 15.952822 15.958074 15.958196 15.954189 15.952532 15.953807 15.951286 15.958501 15.955551 15.953952 15.952747 2.499923 2.428195 2.632627 2.561187 1.957731 2.626272 1.556824 1.602247 1.586201 1.646156 1.697931 1.733843 1.732518 1.807878 1.639363 1.692395 1.593652 1.616590 1.676798 1.609370 1.588794 1.702750 1.773946 1.608111 1.466800 1.536574 1.509537 1.513827 1.603673 1.587297 1.670910 1.419779 1.531537 1.561052 1.339521 1.355239 1.314783 1.374684 1.307393 1.327899 1.314946 1.419403 1.441667 1.287389 1.230149 1.227743 1.332765 1.444675 1.508551 1.470038 1.474743 1.565125 2.194455 1.538737 1.558792 1.395418 2.024705 2.073490 1.658418 2.109990 2.041244 1.528538 2.138791 1.557168 1.793652 1.911097 1.850954 1.646639 1.686076 1.636333 1.654580 1.820873 1.882601 2.045534 1.914261 1.846300 1.859957 1.922246 1.216031 1.644367 1.698986 1.464622 1.549906 1.796535 1.432197 1.808289 1.857799 1.450308 1.590117 1.545801 1.499469 1.544416 1.599491 1.522093 1.464828 1.927084 1.401756 2.087270 1.274092 1.958089 1.320201 1.553801 1.327473 1.488222 1.505885 1.733357 1.364278 1.368682 1.609888 1.825620 1.579040 1.509102 1.467614 1.203438 1.764980 1.327869 1.416701 1.609476 1.366171 1.961616 1.423604 1.667850 1.455603 1.630312 1.571940 1.525693 1.694361 1.676372 1.491292 1.723903 1.737023 1.547819 1.532933 1.919196 1.874712 1.693136 1.741228 1.881900 1.963927 1.966301 2.181032 1.715610 2.194592 1.759091 1.667595 2.296765 2.285289 2.091258 2.067032 2.167190 1.995880 1.865500 1.898175 1.945545 1.691454 2.255399 1.920443 1.717144 1.839512 2.512582 2.282713 1.720260 1.946529 2.301476 2.005413 2.339817 2.037374 1.852329 2.625454 1.782152 2.959190 1.777394 2.864616 2.559485 2.895840 2.260708 2.413173 2.197388 2.592651 2.575215 2.588423 2.287521 2.191318 2.431035 2.358919 2.417982 2.425747 2.535310 2.436446 2.593483 2.433294 2.509185 2.766548 2.754664 2.837690 2.775579 2.528847 2.785099 2.891527 2.832659 2.911517 2.792261 2.884326 2.771813 2.642751 2.875719 2.829232 2.774869 2.894883 2.849752 2.829417 2.766573 2.631974 2.828965 2.712659 2.840649 2.529497 2.700548 2.721288 2.673198 2.808093 2.773525 2.944039 2.879864 2.963969 2.891707 2.873263 2.771078 2.995525 2.909981 2.905054 2.969558 2.970013 2.998538 3.040871 3.045478 3.013268 3.068923 2.927775 2.948103 3.035112 2.878276 3.785498 5.221945 5.017078 5.380289 5.325626 5.352892 57.410049 57.408781 57.404915 57.401549 57.390594 57.391745 57.402968 57.408581 57.399757 57.411335 57.407443 57.403538 57.392448 57.403841 57.398790 57.395574 57.404153 57.392408 57.385067 57.385613 80.070308 105.846070 105.846031 105.840885 105.841360 105.840428</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.197610856073D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6394.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-20T06:25:44.000+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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.452895 -0.302136 -0.252165 -0.269071 -0.440775 -0.145579 -0.401135 -0.605395 0.312921 0.038413 0.565627 -0.355655 -0.434207 0.217207 0.481349 0.065512 -0.670925 -0.032646 0.309910 0.100490 -0.451183 0.189993 -0.357917 -0.524173 -0.529376 -0.491505 0.248465 0.271212 0.252163 0.260223 0.303366 0.316783 0.265031 0.261765 0.246341 0.405384 0.245025 0.274469 0.223222 0.240759 0.234985 0.260710 0.387952 0.250989 0.235541 0.250930</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-14.21406 -10.09582 -10.09324 -10.08895 -10.08860 -10.08025 -10.07945 -10.07204 -10.06589 -10.05340 -10.05161 -10.04457 -10.04167 -10.03864 -10.03396 -10.03344 -10.03233 -10.03053 -10.02676 -10.02621 -10.01203 -1.09565 -1.09105 -1.07756 -1.07737 -1.05247 -1.04976 -0.91676 -0.90043 -0.86449 -0.85386 -0.82518 -0.81715 -0.78700 -0.78396 -0.75094 -0.74683 -0.73808 -0.72829 -0.70734 -0.69708 -0.66376 -0.66168 -0.64349 -0.63292 -0.60940 -0.59989 -0.59540 -0.57596 -0.57519 -0.56272 -0.55586 -0.54943 -0.54568 -0.54058 -0.52393 -0.52110 -0.51787 -0.51534 -0.50503 -0.49873 -0.49793 -0.48882 -0.48485 -0.48158 -0.47591 -0.47179 -0.46582 -0.46517 -0.45417 -0.45120 -0.43877 -0.43571 -0.42796 -0.42280 -0.41960 -0.41134 -0.40935 -0.40106 -0.38756 -0.38591 -0.37956 -0.35794 -0.35446 -0.35038 -0.30939 -0.29040 -0.28455</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="207">-0.21931 -0.19047 -0.13675 -0.13212 -0.12363 -0.08746 -0.08406 -0.07788 -0.05787 -0.04936 -0.04467 -0.03111 -0.01947 -0.01348 -0.00867 -0.00378 0.00047 0.00373 0.00692 0.01094 0.01773 0.02969 0.03185 0.04016 0.04514 0.04953 0.05300 0.05767 0.06136 0.06682 0.07479 0.07839 0.08380 0.08821 0.09000 0.09068 0.09266 0.10023 0.10178 0.10434 0.10708 0.11158 0.11422 0.12060 0.12712 0.12962 0.13536 0.13658 0.13832 0.14791 0.15366 0.16034 0.16274 0.16741 0.17299 0.17485 0.18053 0.18850 0.19154 0.19522 0.20046 0.20698 0.20776 0.21142 0.21672 0.21914 0.22310 0.23194 0.23562 0.24125 0.24395 0.24760 0.25249 0.26330 0.26649 0.27436 0.27933 0.28347 0.28775 0.28953 0.29505 0.30203 0.31314 0.31564 0.31931 0.32206 0.32770 0.33259 0.33483 0.35069 0.35550 0.36261 0.37611 0.37961 0.39396 0.39603 0.41114 0.41713 0.42989 0.44133 0.44304 0.46329 0.46749 0.47219 0.48124 0.48871 0.50359 0.52213 0.52962 0.54313 0.54923 0.55502 0.56587 0.58724 0.59764 0.60070 0.61635 0.63431 0.63599 0.64911 0.66124 0.67884 0.69226 0.70132 0.72114 0.73448 0.73506 0.74385 0.76089 0.76785 0.77547 0.78751 0.79200 0.81021 0.81421 0.82054 0.83051 0.84678 0.86769 0.87990 0.88580 0.89774 0.90579 0.92197 0.93162 0.95505 0.96040 0.96850 0.96988 0.97559 0.98289 0.99205 0.99767 1.00292 1.01174 1.02350 1.03344 1.04501 1.05426 1.06728 1.07405 1.08590 1.09474 1.11042 1.12131 1.13310 1.14452 1.15424 1.16618 1.21907 1.24968 1.28872 1.29234 1.29896 1.33001 1.41535 1.61301 1.63143 1.66746 1.67773 1.71347 22.12993 22.27996 22.38725 22.40922 22.42063 22.43056 22.43585 22.44577 22.45501 22.48961 22.50707 22.52772 22.54688 22.55386 22.60336 22.61417 22.63301 22.64000 22.67622 22.70638 31.36629 41.40684 41.42063 41.44305 41.45097 41.46125</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="300">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="300">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="300">-18.90941 -18.90896 -18.90107 -18.89536 -18.89409 -14.21406 -10.09582 -10.09324 -10.08895 -10.08860 -10.08025 -10.07945 -10.07204 -10.06589 -10.05340 -10.05161 -10.04457 -10.04167 -10.03864 -10.03396 -10.03344 -10.03233 -10.03053 -10.02676 -10.02621 -10.01203 -1.09565 -1.09105 -1.07756 -1.07737 -1.05247 -1.04976 -0.91676 -0.90043 -0.86449 -0.85386 -0.82518 -0.81715 -0.78700 -0.78396 -0.75094 -0.74683 -0.73808 -0.72829 -0.70734 -0.69708 -0.66376 -0.66168 -0.64349 -0.63292 -0.60940 -0.59989 -0.59540 -0.57596 -0.57519 -0.56272 -0.55586 -0.54943 -0.54568 -0.54058 -0.52393 -0.52110 -0.51787 -0.51534 -0.50503 -0.49873 -0.49793 -0.48882 -0.48485 -0.48158 -0.47591 -0.47179 -0.46582 -0.46517 -0.45417 -0.45120 -0.43877 -0.43571 -0.42796 -0.42280 -0.41960 -0.41134 -0.40935 -0.40106 -0.38756 -0.38591 -0.37956 -0.35794 -0.35446 -0.35038 -0.30939 -0.29040 -0.28455 -0.21931 -0.19047 -0.13675 -0.13212 -0.12363 -0.08746 -0.08406 -0.07788 -0.05787 -0.04936 -0.04467 -0.03111 -0.01947 -0.01348 -0.00867 -0.00378 0.00047 0.00373 0.00692 0.01094 0.01773 0.02969 0.03185 0.04016 0.04514 0.04953 0.05300 0.05767 0.06136 0.06682 0.07479 0.07839 0.08380 0.08821 0.09000 0.09068 0.09266 0.10023 0.10178 0.10434 0.10708 0.11158 0.11422 0.12060 0.12712 0.12962 0.13536 0.13658 0.13832 0.14791 0.15366 0.16034 0.16274 0.16741 0.17299 0.17485 0.18053 0.18850 0.19154 0.19522 0.20046 0.20698 0.20776 0.21142 0.21672 0.21914 0.22310 0.23194 0.23562 0.24125 0.24395 0.24760 0.25249 0.26330 0.26649 0.27436 0.27933 0.28347 0.28775 0.28953 0.29505 0.30203 0.31314 0.31564 0.31931 0.32206 0.32770 0.33259 0.33483 0.35069 0.35550 0.36261 0.37611 0.37961 0.39396 0.39603 0.41114 0.41713 0.42989 0.44133 0.44304 0.46329 0.46749 0.47219 0.48124 0.48871 0.50359 0.52213 0.52962 0.54313 0.54923 0.55502 0.56587 0.58724 0.59764 0.60070 0.61635 0.63431 0.63599 0.64911 0.66124 0.67884 0.69226 0.70132 0.72114 0.73448 0.73506 0.74385 0.76089 0.76785 0.77547 0.78751 0.79200 0.81021 0.81421 0.82054 0.83051 0.84678 0.86769 0.87990 0.88580 0.89774 0.90579 0.92197 0.93162 0.95505 0.96040 0.96850 0.96988 0.97559 0.98289 0.99205 0.99767 1.00292 1.01174 1.02350 1.03344 1.04501 1.05426 1.06728 1.07405 1.08590 1.09474 1.11042 1.12131 1.13310 1.14452 1.15424 1.16618 1.21907 1.24968 1.28872 1.29234 1.29896 1.33001 1.41535 1.61301 1.63143 1.66746 1.67773 1.71347 22.12993 22.27996 22.38725 22.40922 22.42063 22.43056 22.43585 22.44577 22.45501 22.48961 22.50707 22.52772 22.54688 22.55386 22.60336 22.61417 22.63301 22.64000 22.67622 22.70638 31.36629 41.40684 41.42063 41.44305 41.45097 41.46125</array>
                        <matrix cols="300"
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.21769999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H20NO5/c1-24-16-9-12-6-7-21-10-13-11(4-5-15(22)19(13)25-2)8-14(21)17(12)18(23)20(16)26-3/h4-5,8-10,22-23H,6-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,24,21,23,8,7,13,17,12,15,11,14,9,22,19,10,16,20,18,6,5,1,3,4,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46OOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s8s10;s6;s9;s12;s13s14;s1s10;s11;s2s16;s3s17s18;s4s14;s15;s5s20;s21s22;s2;s3;s4;s7;s7;s8;s8;s12;s13;s17;s21;s23;s1;s24;s24;s24;s25;s25;s25;s5;s26;s26;s26;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191452</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H20NO5)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.73418"
                        y3="-2.31099"
                        z3="0.34286"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.31206"
                        y3="-2.2597"
                        z3="0.12383"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.73922"
                        y3="0.2169"
                        z3="-0.28769"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.74427"
                        y3="1.61747"
                        z3="0.51755"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.4403"
                        y3="-0.75474"
                        z3="0.09104"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.67518"
                        y3="1.28911"
                        z3="0.40619"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.12049"
                        y3="2.52224"
                        z3="0.72163"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.32392"
                        y3="2.62502"
                        z3="-0.22063"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.01774"
                        y3="0.07959"
                        z3="0.14699"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.48654"
                        y3="0.12432"
                        z3="0.08792"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.16847"
                        y3="1.36832"
                        z3="-0.10374"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.03413"
                        y3="1.35873"
                        z3="0.4393"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.7650"
                        y3="-1.06915"
                        z3="-0.05341"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.84691"
                        y3="0.22704"
                        z3="0.22991"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.18695"
                        y3="-1.04138"
                        z3="-0.01786"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.29439"
                        y3="-1.04921"
                        z3="0.1675"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.56593"
                        y3="1.43015"
                        z3="-0.21604"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.70963"
                        y3="-0.99006"
                        z3="0.07677"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.35765"
                        y3="0.25209"
                        z3="-0.14565"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.28704"
                        y3="0.33733"
                        z3="0.26982"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.99152"
                        y3="-2.20006"
                        z3="-0.22468"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.04401"
                        y3="-0.83856"
                        z3="0.05844"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.38148"
                        y3="-2.0836"
                        z3="-0.18413"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.54045"
                        y3="-2.45257"
                        z3="0.9398"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.4467"
                        y3="1.47696"
                        z3="-0.57985"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.18561"
                        y3="1.96786"
                        z3="0.61613"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.55029"
                        y3="3.39102"
                        z3="0.62989"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.46017"
                        y3="2.44123"
                        z3="1.7712"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.97247"
                        y3="2.76535"
                        z3="-1.26238"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.91076"
                        y3="3.52058"
                        z3="0.04594"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.48382"
                        y3="2.33225"
                        z3="0.64261"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.24246"
                        y3="-2.00884"
                        z3="-0.23543"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.04279"
                        y3="2.40126"
                        z3="-0.37479"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.51977"
                        y3="-3.16801"
                        z3="-0.4139"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.00072"
                        y3="-2.97605"
                        z3="-0.34383"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.49802"
                        y3="-2.96061"
                        z3="0.37415"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.75476"
                        y3="-3.52852"
                        z3="0.86867"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.36577"
                        y3="-1.85867"
                        z3="0.52215"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.34858"
                        y3="-2.1653"
                        z3="1.98966"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.08601"
                        y3="1.91766"
                        z3="-1.52699"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.33123"
                        y3="2.19704"
                        z3="0.25095"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.50229"
                        y3="1.18964"
                        z3="-0.6803"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.8659"
                        y3="-1.63303"
                        z3="-0.07073"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.66362"
                        y3="1.41196"
                        z3="1.43662"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.17772"
                        y3="3.04696"
                        z3="0.82638"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.70041"
                        y3="1.75731"
                        z3="-0.33327"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
               </bondArray>
               <formula concise="C 20 H 20 N 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.21769999999975</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H20NO5/c1-24-16-9-12-6-7-21-10-13-11(4-5-15(22)19(13)25-2)8-14(21)17(12)18(23)20(16)26-3/h4-5,8-10,22-23H,6-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,24,21,23,8,7,13,17,12,15,11,14,9,22,19,10,16,20,18,6,5,1,3,4,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46OOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s8s10;s6;s9;s12;s13s14;s1s10;s11;s2s16;s3s17s18;s4s14;s15;s5s20;s21s22;s2;s3;s4;s7;s7;s8;s8;s12;s13;s17;s21;s23;s1;s24;s24;s24;s25;s25;s25;s5;s26;s26;s26;/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-8204.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=000191452-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">000191452</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000188 0.000042 0.122602 0.025169</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">-5.726202e-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">2260.1430104339</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">704</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.734175"
                                 y3="-2.310987"
                                 z3="0.342862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.312058"
                                 y3="-2.259699"
                                 z3="0.123829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.739224"
                                 y3="0.216901"
                                 z3="-0.287687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.744267"
                                 y3="1.617471"
                                 z3="0.517548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.440299"
                                 y3="-0.754741"
                                 z3="0.091039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.675178"
                                 y3="1.289105"
                                 z3="0.406193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.120486"
                                 y3="2.522235"
                                 z3="0.721629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.323918"
                                 y3="2.625021"
                                 z3="-0.220631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.01774"
                                 y3="0.079586"
                                 z3="0.146993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.486538"
                                 y3="0.124316"
                                 z3="0.087922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.168467"
                                 y3="1.368315"
                                 z3="-0.103736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.034132"
                                 y3="1.358732"
                                 z3="0.439299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.764995"
                                 y3="-1.069154"
                                 z3="-0.053405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.846906"
                                 y3="0.227037"
                                 z3="0.229905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.186952"
                                 y3="-1.041377"
                                 z3="-0.017859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.294387"
                                 y3="-1.049212"
                                 z3="0.1675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.565931"
                                 y3="1.430149"
                                 z3="-0.216037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.709628"
                                 y3="-0.990059"
                                 z3="0.076771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.357646"
                                 y3="0.252086"
                                 z3="-0.145653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.287041"
                                 y3="0.337331"
                                 z3="0.269824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.991515"
                                 y3="-2.200058"
                                 z3="-0.224677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.044007"
                                 y3="-0.838557"
                                 z3="0.058442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.381483"
                                 y3="-2.083602"
                                 z3="-0.184129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.540448"
                                 y3="-2.452568"
                                 z3="0.939797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.446697"
                                 y3="1.476955"
                                 z3="-0.579852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.185613"
                                 y3="1.967857"
                                 z3="0.616126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.550293"
                                 y3="3.391019"
                                 z3="0.629889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.460165"
                                 y3="2.441227"
                                 z3="1.771198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.972465"
                                 y3="2.765352"
                                 z3="-1.262382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.910763"
                                 y3="3.520581"
                                 z3="0.045935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.483822"
                                 y3="2.332245"
                                 z3="0.642608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.242457"
                                 y3="-2.008844"
                                 z3="-0.235426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.042795"
                                 y3="2.401264"
                                 z3="-0.374789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.519765"
                                 y3="-3.168012"
                                 z3="-0.413903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.000718"
                                 y3="-2.976046"
                                 z3="-0.343829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.498017"
                                 y3="-2.960613"
                                 z3="0.374145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.754759"
                                 y3="-3.528518"
                                 z3="0.868671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.36577"
                                 y3="-1.858668"
                                 z3="0.522148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.348578"
                                 y3="-2.165302"
                                 z3="1.989659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.086011"
                                 y3="1.917655"
                                 z3="-1.526989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.331231"
                                 y3="2.197043"
                                 z3="0.250949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.502289"
                                 y3="1.189643"
                                 z3="-0.680296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.865901"
                                 y3="-1.633034"
                                 z3="-0.070725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.663617"
                                 y3="1.411957"
                                 z3="1.436619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.17772"
                                 y3="3.046956"
                                 z3="0.826376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.700407"
                                 y3="1.757311"
                                 z3="-0.33327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 20 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.21769999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20NO5/c1-24-16-9-12-6-7-21-10-13-11(4-5-15(22)19(13)25-2)8-14(21)17(12)18(23)20(16)26-3/h4-5,8-10,22-23H,6-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,24,21,23,8,7,13,17,12,15,11,14,9,22,19,10,16,20,18,6,5,1,3,4,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46OOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s8s10;s6;s9;s12;s13s14;s1s10;s11;s2s16;s3s17s18;s4s14;s15;s5s20;s21s22;s2;s3;s4;s7;s7;s8;s8;s12;s13;s17;s21;s23;s1;s24;s24;s24;s25;s25;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.587680 0.000000 4.777889 2.887853 0.000000 7.578490 9.859233 10.607242 0.000000 8.325103 10.857217 12.224087 2.947172 0.000000 4.332396 6.127500 6.540309 4.083835 6.124806 0.000000 5.109549 6.386982 6.156582 4.952380 7.360714 1.501063 0.000000 4.984978 5.736560 5.029758 6.195396 8.473665 2.484746 1.531884 0.000000 2.949467 4.890190 5.739615 5.017879 6.511951 1.417835 2.511433 2.884526 0.000000 2.461101 3.697077 4.270245 6.421606 7.975431 2.476095 2.831554 2.524911 1.470666 0.000000 3.731665 4.220101 3.756314 6.945068 8.868831 2.890090 2.491382 1.518630 2.519785 1.431535 0.000000 5.260825 7.312092 7.890333 2.723582 4.899220 1.361139 2.464920 3.649040 2.435536 3.747314 4.237548 0.000000 2.818693 5.217785 6.634281 4.835137 5.685842 2.404305 3.779263 4.247170 1.404435 2.552204 3.814314 2.783540 0.000000 5.238380 7.579306 8.601723 2.369815 3.727686 2.423937 3.783536 4.832089 2.869636 4.336986 5.154396 1.408965 2.468751 0.000000 4.137302 6.613737 8.029965 3.727733 4.264385 2.810058 4.309344 5.080335 2.478790 3.855458 4.978320 2.448034 1.422672 1.451138 0.000000 1.391641 2.353334 3.698262 7.535010 8.739983 3.787218 4.217599 3.820006 2.541206 1.426927 2.435952 4.960660 3.067412 5.297698 4.485178 0.000000 4.202832 3.779840 2.490042 8.344617 10.246594 4.288831 3.734027 2.540544 3.813852 2.474160 1.403332 5.638730 5.002988 6.539940 6.264454 2.812678 0.000000 2.391249 1.406102 2.389318 8.857869 10.152664 4.952740 5.063002 4.341528 3.844361 2.486782 2.823064 6.216030 4.477215 6.670301 5.897563 1.419379 2.442088 0.000000 3.700080 2.526611 1.389305 9.227618 10.847366 5.168100 4.884596 3.852265 4.353181 2.883426 2.457688 6.513191 5.291090 7.214377 6.672416 2.459366 1.421126 1.418564 0.000000 6.578295 8.983896 10.042475 1.381731 2.420972 3.737650 4.940064 6.079221 4.314239 5.780370 6.547981 2.479432 3.806243 1.444904 2.528630 6.726676 7.943518 8.108388 8.655085 0.000000 4.760940 7.312126 9.059330 4.265743 3.752696 4.235289 5.734117 6.473358 3.793485 5.055036 6.274817 3.744654 2.503132 2.473529 1.425706 5.423929 7.495237 6.816178 7.747866 2.891585 0.000000 6.942096 9.463608 10.840289 2.516485 1.399185 4.871811 6.197316 7.254290 5.145105 6.601213 7.544294 3.745995 4.286680 2.447885 2.865261 7.342227 8.908052 8.754965 9.466902 1.414352 2.479227 0.000000 6.142532 8.700776 10.379391 3.784429 2.465829 5.045823 6.503988 7.397571 4.913470 6.275554 7.404326 4.212883 3.758348 2.804533 2.435127 6.764676 8.689583 8.168842 9.045955 2.464936 1.395427 1.431054 0.000000 3.855398 1.487261 2.944876 11.068824 12.130182 7.274535 7.360180 6.701315 6.127042 4.878546 5.201765 8.494161 6.531378 8.833569 7.913361 3.619774 4.506680 2.497128 3.145215 10.237770 8.614764 10.743021 9.992200 0.000000 6.116189 4.360554 1.474318 11.245519 13.096000 7.192265 6.542737 5.262125 6.619096 5.184470 4.306012 8.542664 7.666050 9.412176 9.010978 4.917493 2.904026 3.742841 2.460278 10.827457 10.135404 11.739050 11.405422 4.309498 0.000000 9.005899 11.327651 12.086541 1.486596 2.784443 5.556048 6.331299 7.584529 6.501326 7.908195 8.406444 4.199654 6.249385 3.785048 5.044474 9.011902 9.801747 10.341952 10.709084 2.526483 5.317963 3.080623 4.506619 12.535766 12.698291 0.000000 6.149313 7.471892 7.104576 4.554944 7.222870 2.117470 1.101429 2.196088 3.394324 3.887642 3.467159 2.523548 4.517315 3.930038 4.769105 5.293549 4.637230 6.135692 5.877264 4.839209 6.160356 6.197526 6.731428 8.446341 7.354249 5.812264 0.000000 5.123161 6.296794 6.087290 5.416302 7.788039 2.116513 1.106137 2.178814 2.900195 3.042193 2.754054 3.027750 4.141614 4.267896 4.726149 4.256687 3.823240 5.020340 4.863848 5.405226 6.118753 6.632226 6.909337 7.102798 6.503524 6.761999 1.796028 0.000000 5.378311 6.190767 5.492415 6.096459 8.316963 2.770952 2.172849 1.108358 3.179808 3.010426 2.173613 3.730137 4.379935 4.822609 5.101170 4.282866 3.098979 4.836166 4.361541 5.992107 6.437800 7.136573 7.303406 7.276177 5.665071 7.443311 2.508175 3.093560 0.000000 5.841792 6.259706 5.067812 6.937843 9.381932 3.434583 2.158321 1.103391 3.928638 3.422915 2.172800 4.515587 5.313682 5.789360 6.132438 4.587478 2.679201 4.856206 4.087420 6.971082 7.538652 8.207988 8.429244 7.046425 5.014251 8.263617 2.532703 2.499154 1.778333 0.000000 6.280203 8.218216 8.541582 2.374058 5.048507 2.101244 2.612424 3.915327 3.402634 4.576722 4.809364 1.091459 3.874057 2.175788 3.450460 5.872926 6.176614 7.051007 7.194032 2.714820 4.642381 4.117011 4.876917 9.347281 9.054286 3.719776 2.204472 3.154782 3.970200 4.591355 0.000000 2.081533 4.575544 6.382568 5.829530 6.331872 3.387535 4.645251 4.891468 2.139039 2.764842 4.151518 3.873748 1.090502 3.463936 2.182748 2.742047 5.131361 4.093210 5.126481 4.703028 2.755721 4.950840 4.140019 5.917772 7.550775 7.201416 5.477413 4.931871 5.032258 5.940544 4.963841 0.000000 5.296231 4.695285 2.767110 8.866964 10.957765 4.909796 4.074466 2.732421 4.675844 3.454424 2.157211 6.219217 5.938176 7.249889 7.126635 3.905994 1.093465 3.437438 2.184170 8.605900 8.406915 9.656816 9.545619 5.246979 2.583630 10.285431 4.804732 4.176373 3.216723 2.444471 6.605800 6.150761 0.000000 4.404905 6.912886 8.926616 5.358811 4.631353 4.892949 6.374894 6.954889 4.159378 5.209771 6.531002 4.631976 2.759417 3.471004 2.188651 5.291824 7.630068 6.617369 7.685559 3.984743 1.093293 3.467170 2.166734 8.204352 10.099540 6.393477 6.927424 6.717009 6.936887 8.036063 5.600923 2.561573 8.607297 0.000000 6.802399 9.351987 11.204660 4.680613 2.682480 6.120812 7.589007 8.449151 5.895991 7.202995 8.386199 5.310765 4.654238 3.902284 3.430230 7.562586 9.634229 8.943779 9.901469 3.444470 2.157140 2.175444 1.097913 10.631929 12.285285 5.173748 7.829044 7.977558 8.335845 9.493506 5.956994 4.856777 10.521480 2.489355 0.000000 1.003218 1.960786 4.586942 8.569136 9.210837 5.303800 5.986236 5.738604 3.930163 3.259110 4.367676 6.261099 3.795743 6.224959 5.077998 1.933293 4.557142 2.332277 3.748312 7.544821 5.574226 7.841232 6.957610 3.135994 6.016161 9.987682 7.049881 5.940074 6.147536 6.516016 7.273592 2.964395 5.630006 5.083519 7.533044 0.000000 4.233669 2.060601 3.919894 11.697608 12.530682 8.047824 8.269115 7.660612 6.815616 5.671902 6.147035 9.205237 7.028932 9.407489 8.369144 4.314252 5.527743 3.354615 4.156169 10.776881 8.913895 11.158213 10.292695 1.099389 5.256592 13.147106 9.364331 8.030264 8.186851 8.071121 10.113054 6.284508 6.295977 8.381092 10.837697 3.342670 0.000000 4.657082 2.130074 2.314385 11.641155 12.860790 7.713421 7.631230 6.787891 6.647936 5.284665 5.331276 8.995381 7.197389 9.450342 8.608637 4.166192 4.381818 2.829829 2.988947 10.879727 9.393246 11.464670 10.772784 1.099229 3.513877 13.122056 8.683476 7.411167 7.324879 7.000728 9.792525 6.653205 4.934342 9.030133 11.454060 4.024388 1.811577 0.000000 3.974553 2.136494 3.318705 10.878511 12.023812 7.122214 7.135394 6.635546 6.070649 4.875890 5.194406 8.326274 6.538457 8.716994 7.878931 3.727466 4.579322 2.779657 3.374206 10.102780 8.629116 10.653435 9.970262 1.105236 4.590674 12.329118 8.216955 6.720448 7.351019 6.922853 9.131756 6.019564 5.305583 8.288146 10.640038 3.371662 1.811065 1.811710 0.000000 6.349506 4.829327 2.132767 11.025659 12.910002 7.060166 6.403849 4.988433 6.557791 5.194146 4.204114 8.373494 7.617661 9.259691 8.914890 5.103921 2.882197 4.083386 2.769378 10.645476 10.052515 11.575301 11.286353 5.047922 1.105160 12.457456 7.131862 6.542347 5.190083 4.740903 8.849919 7.558772 2.395031 10.057950 12.176360 6.347087 5.959003 4.305560 5.438856 0.000000 6.439232 4.894463 2.135782 11.093856 13.109179 7.066698 6.237038 5.047647 6.659925 5.271985 4.259248 8.409372 7.817742 9.387202 9.116966 5.180854 2.907419 4.130467 2.799141 10.779916 10.318639 11.774887 11.544499 4.766417 1.105482 12.524267 6.994608 6.069613 5.597278 4.618909 8.824785 7.819170 2.381217 10.371402 12.471074 6.427295 5.787569 4.064915 4.797788 1.816385 0.000000 6.824398 4.766776 2.051528 12.312433 14.098629 8.249928 7.631003 6.359550 7.611512 6.157462 5.367868 9.603406 8.593203 10.433643 9.964821 5.731795 3.970931 4.439429 3.324701 11.858224 11.037100 12.730627 12.336302 4.442884 1.098595 13.771165 8.450250 7.560939 6.742424 6.101299 10.137950 8.391026 3.678241 10.931683 13.182995 6.586289 5.264428 3.468393 4.798207 1.803534 1.803732 0.000000 8.636665 11.197202 12.741998 3.925962 0.989294 6.862317 8.167233 9.231828 7.096829 8.536784 9.519926 5.705855 6.126934 4.438757 4.716505 9.181965 10.873239 10.596084 11.381006 3.263255 3.918684 1.991777 2.527490 12.474385 13.680516 3.728401 8.100548 8.582746 9.066743 10.178565 5.952722 6.636141 11.634761 4.621994 2.314557 9.468016 12.796733 13.246869 12.398467 13.508520 13.745445 14.655510 0.000000 9.250920 11.647743 12.579024 2.137950 2.560281 6.077686 6.911438 8.247346 6.933893 8.360743 8.965506 4.735991 6.570375 4.174623 5.308002 9.376239 10.362203 10.734201 11.194513 2.857332 5.412106 3.096340 4.478157 12.810956 13.264641 1.100328 6.476128 7.205526 8.211336 8.938696 4.352938 7.465180 10.903540 6.447640 5.018944 10.207044 13.377104 13.464701 12.545735 13.099302 13.072423 14.324931 3.403671 0.000000 9.567624 11.776655 12.298939 2.047826 3.881052 5.791767 6.320894 7.586094 6.902939 8.235775 8.563982 4.491019 6.856673 4.404775 5.775243 9.433414 9.931738 10.706029 10.943038 3.350595 6.227983 4.119738 5.529034 12.945003 12.799152 1.099419 5.641358 6.732096 7.454352 8.139838 3.766891 7.868665 10.311093 7.317428 6.247501 10.562377 13.624342 13.472076 12.703401 12.538451 12.550989 13.887488 4.814633 1.811550 0.000000 9.388843 11.731142 12.534726 2.137740 2.560879 6.088465 6.944242 8.071889 6.941103 8.358836 8.880368 4.746562 6.579996 4.184301 5.320095 9.435765 10.272219 10.774275 11.161606 2.864333 5.424799 3.104131 4.489127 13.007010 13.152405 1.100316 6.435882 7.494686 7.794380 8.798021 4.366060 7.476538 10.762564 6.460888 5.029286 10.361962 13.583660 13.584257 12.882582 12.843020 13.052136 14.218272 3.404520 1.803644 1.811399 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H20NO5(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.743065"
                                 y3="2.261503"
                                 z3="0.235594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.321984"
                                 y3="2.12139"
                                 z3="0.0755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.672685"
                                 y3="-0.404395"
                                 z3="-0.292891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.868034"
                                 y3="-1.443217"
                                 z3="0.279527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.472003"
                                 y3="0.98318"
                                 z3="-0.195557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.788629"
                                 y3="-1.254121"
                                 z3="0.2594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.042867"
                                 y3="-2.51202"
                                 z3="0.598105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.177339"
                                 y3="-2.66045"
                                 z3="-0.31608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.049134"
                                 y3="-0.07021"
                                 z3="0.010891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.41824"
                                 y3="-0.16521"
                                 z3="-0.01455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.06145"
                                 y3="-1.432649"
                                 z3="-0.185345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.149569"
                                 y3="-1.277281"
                                 z3="0.261869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.787459"
                                 y3="1.103487"
                                 z3="-0.212154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.918286"
                                 y3="-0.119641"
                                 z3="0.02922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.209975"
                                 y3="1.12431"
                                 z3="-0.208857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.263684"
                                 y3="0.980523"
                                 z3="0.078396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.458168"
                                 y3="-1.542583"
                                 z3="-0.265552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.677769"
                                 y3="0.872773"
                                 z3="0.020148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.287855"
                                 y3="-0.391814"
                                 z3="-0.182184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.361882"
                                 y3="-0.180645"
                                 z3="0.036826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.969625"
                                 y3="2.308653"
                                 z3="-0.438859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.073284"
                                 y3="1.019251"
                                 z3="-0.196728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.36332"
                                 y3="2.239786"
                                 z3="-0.429456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.537491"
                                 y3="2.276433"
                                 z3="0.918382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.343141"
                                 y3="-1.689255"
                                 z3="-0.563516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.322363"
                                 y3="-1.743835"
                                 z3="0.34677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.740676"
                                 y3="-3.357917"
                                 z3="0.494823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.275575"
                                 y3="-2.437345"
                                 z3="1.654778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.84493"
                                 y3="-2.793973"
                                 z3="-1.364952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.727088"
                                 y3="-3.574116"
                                 z3="-0.03242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.636718"
                                 y3="-2.233887"
                                 z3="0.459033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.229159"
                                 y3="2.023918"
                                 z3="-0.386234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.905059"
                                 y3="-2.530154"
                                 z3="-0.409278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.460943"
                                 y3="3.259024"
                                 z3="-0.621418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.947953"
                                 y3="3.151978"
                                 z3="-0.607002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.527741"
                                 y3="2.8849"
                                 z3="0.281486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.789969"
                                 y3="3.344092"
                                 z3="0.847573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.351279"
                                 y3="1.652689"
                                 z3="0.522153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.312248"
                                 y3="2.001148"
                                 z3="1.964818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.989112"
                                 y3="-2.122179"
                                 z3="-1.516732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.184409"
                                 y3="-2.400808"
                                 z3="0.267499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.409928"
                                 y3="-1.438552"
                                 z3="-0.641135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.863602"
                                 y3="1.874627"
                                 z3="-0.3707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.799526"
                                 y3="-1.167866"
                                 z3="1.1538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.356075"
                                 y3="-2.821506"
                                 z3="0.561736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.808082"
                                 y3="-1.520664"
                                 z3="-0.614982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 20 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.21769999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20NO5/c1-24-16-9-12-6-7-21-10-13-11(4-5-15(22)19(13)25-2)8-14(21)17(12)18(23)20(16)26-3/h4-5,8-10,22-23H,6-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,24,21,23,8,7,13,17,12,15,11,14,9,22,19,10,16,20,18,6,5,1,3,4,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46OOOOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s8s10;s6;s9;s12;s13s14;s1s10;s11;s2s16;s3s17s18;s4s14;s15;s5s20;s21s22;s2;s3;s4;s7;s7;s8;s8;s12;s13;s17;s21;s23;s1;s24;s24;s24;s25;s25;s25;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5250222 0.0909910 0.0787783</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= 19306 NPrTT= 99396 LenC2= 15468 LenP2D= 47935.</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= 300 RedAO= T EigKep= 2.03D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 281 282 283 283 283 MxSgAt= 46 MxSgA2= 46.</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">-1202.94529026817</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.03815308605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092862817881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.11379477709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075641691040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.43765552115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.676139255942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.19650080714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.758845285990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.24406417784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047563370697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25364340262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009579224785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25490081181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001257409194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25502214774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121335923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25505501018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032862446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25508731373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032303550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25509812768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010813943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25509360598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004521694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25509888257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005276587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25509907350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25509907577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25509907607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25509907604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.25509907608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-1203.25509908</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.197610914861e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.307289939335e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.646280914964e+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=      292738 IEndB=      292738 NGot=   939524096 MDV=   939338299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338299 LenY=   939247858</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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523332 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= 680000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 1.95D+03 2.90D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 3.69D+02 2.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.64D+00 9.23D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 6.53D-04 1.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.04D-07 2.55D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 9.06D-12 3.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 3.30D-15 3.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 667 with 141 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 300.83 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">518.590 -23.652 265.022 0.776 -6.032 118.892</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">980.207 -59.594 598.391 -2.493 -29.716 194.531</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">PT7162.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-20T06:55:51.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.90941 -18.90896 -18.90107 -18.89536 -18.89409 -14.21406 -10.09582 -10.09323 -10.08894 -10.08860 -10.08025 -10.07945 -10.07204 -10.06589 -10.05340 -10.05161 -10.04457 -10.04167 -10.03864 -10.03395 -10.03344 -10.03233 -10.03053 -10.02676 -10.02621 -10.01204 -1.09565 -1.09105 -1.07756 -1.07736 -1.05247 -1.04976 -0.91676 -0.90043 -0.86449 -0.85386 -0.82518 -0.81715 -0.78700 -0.78396 -0.75094 -0.74682 -0.73808 -0.72828 -0.70734 -0.69708 -0.66376 -0.66168 -0.64349 -0.63292 -0.60940 -0.59988 -0.59541 -0.57596 -0.57519 -0.56272 -0.55586 -0.54942 -0.54568 -0.54058 -0.52392 -0.52110 -0.51787 -0.51534 -0.50503 -0.49873 -0.49793 -0.48882 -0.48485 -0.48158 -0.47590 -0.47179 -0.46582 -0.46517 -0.45417 -0.45120 -0.43877 -0.43571 -0.42795 -0.42280 -0.41960 -0.41133 -0.40935 -0.40106 -0.38756 -0.38591 -0.37955 -0.35794 -0.35446 -0.35038 -0.30939 -0.29040 -0.28455</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="207">-0.21931 -0.19047 -0.13675 -0.13212 -0.12363 -0.08746 -0.08406 -0.07788 -0.05787 -0.04936 -0.04467 -0.03111 -0.01947 -0.01348 -0.00867 -0.00378 0.00046 0.00373 0.00691 0.01094 0.01773 0.02968 0.03185 0.04016 0.04514 0.04953 0.05300 0.05767 0.06136 0.06682 0.07479 0.07839 0.08379 0.08821 0.09000 0.09068 0.09266 0.10024 0.10178 0.10434 0.10708 0.11159 0.11422 0.12060 0.12713 0.12963 0.13537 0.13659 0.13833 0.14791 0.15367 0.16035 0.16275 0.16741 0.17299 0.17485 0.18053 0.18850 0.19154 0.19522 0.20046 0.20698 0.20777 0.21142 0.21672 0.21915 0.22310 0.23196 0.23562 0.24126 0.24395 0.24760 0.25249 0.26331 0.26650 0.27437 0.27934 0.28349 0.28775 0.28954 0.29505 0.30203 0.31315 0.31563 0.31930 0.32205 0.32771 0.33260 0.33483 0.35070 0.35551 0.36261 0.37612 0.37961 0.39397 0.39604 0.41115 0.41713 0.42990 0.44133 0.44304 0.46329 0.46750 0.47219 0.48124 0.48871 0.50359 0.52213 0.52962 0.54313 0.54923 0.55503 0.56587 0.58724 0.59764 0.60071 0.61635 0.63432 0.63599 0.64911 0.66125 0.67884 0.69227 0.70132 0.72115 0.73449 0.73506 0.74385 0.76089 0.76785 0.77547 0.78750 0.79200 0.81020 0.81420 0.82054 0.83051 0.84678 0.86769 0.87990 0.88579 0.89774 0.90579 0.92196 0.93162 0.95505 0.96040 0.96850 0.96988 0.97559 0.98289 0.99205 0.99767 1.00292 1.01174 1.02351 1.03344 1.04502 1.05427 1.06729 1.07405 1.08590 1.09475 1.11042 1.12131 1.13310 1.14452 1.15425 1.16619 1.21907 1.24967 1.28872 1.29234 1.29896 1.33001 1.41536 1.61301 1.63144 1.66746 1.67774 1.71348 22.12993 22.27996 22.38725 22.40922 22.42063 22.43056 22.43585 22.44577 22.45501 22.48961 22.50707 22.52772 22.54687 22.55386 22.60337 22.61417 22.63301 22.64000 22.67622 22.70638 31.36629 41.40684 41.42063 41.44305 41.45097 41.46125</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.456713 -0.337471 -0.265108 -0.289510 -0.436254 -0.150297 -0.401913 -0.594860 0.288157 0.079852 0.531519 -0.352632 -0.442674 0.226120 0.473451 0.019255 -0.654439 0.030049 0.299571 0.112554 -0.453189 0.182112 -0.346729 -0.503731 -0.527704 -0.482466 0.244802 0.276484 0.252833 0.261120 0.300282 0.332768 0.261810 0.265032 0.240507 0.405878 0.246950 0.274693 0.225528 0.238144 0.232618 0.263219 0.386007 0.251774 0.240462 0.252139</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">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="26">-0.050836 -0.337471 -0.265108 -0.289510 -0.050247 -0.150297 0.119373 -0.080907 0.288157 0.079852 0.531519 -0.052350 -0.109906 0.226120 0.473451 0.019255 -0.392629 0.030049 0.299571 0.112554 -0.188157 0.182112 -0.106222 0.243440 0.206278 0.261910</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.60778642e-01 -9.00950725e-01 2.92413466e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.18590041e+02 -2.36517774e+01 2.65022145e+02 7.75906409e-01 -6.03203624e+00 1.18892362e+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">-7.7116 -3.6546 -2.1686 -0.0007 -0.0007 -0.0005 0.5126 27.7755 40.2243</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">-5.6655 27.7461 40.2125 64.0138 71.6830 86.2449 104.3499 109.6740 138.7699 156.9597 161.2787 172.1800 177.3889 182.8797 198.6350 218.5783 228.9107 239.0450 275.2577 291.2122 304.4961 325.0713 329.4439 333.2321 337.7350 360.2303 371.0010 379.0563 396.5850 430.2519 454.8289 456.6541 475.5221 498.5181 529.1772 546.5865 560.8649 580.4796 590.4491 609.6630 620.3747 639.9075 671.5650 696.2730 697.9995 707.0229 726.1881 746.8285 764.7973 773.0671 786.3022 811.0452 843.7090 863.0692 898.2080 911.7799 925.4996 929.9803 953.6324 956.5693 978.3147 998.7352 1021.2682 1052.6643 1072.9235 1091.9164 1108.8153 1110.6563 1116.4786 1126.8439 1140.1798 1151.6393 1153.9944 1158.8643 1165.8512 1200.3824 1213.9023 1224.3417 1231.3436 1235.4500 1249.8196 1279.8702 1289.4342 1296.1519 1320.8049 1333.2483 1345.1944 1360.2465 1383.0550 1403.6907 1414.2510 1418.6697 1442.4121 1445.8804 1450.4789 1452.9279 1455.0217 1458.5025 1458.9905 1461.1350 1463.8750 1467.4994 1470.2997 1477.7161 1479.3709 1510.5728 1518.0071 1559.4077 1575.5836 1608.4940 1620.6300 1631.6853 2981.7251 2986.0077 2999.1581 3013.9758 3021.5883 3069.8103 3080.8317 3099.0487 3116.5950 3124.2857 3140.4017 3144.7560 3151.2523 3154.2757 3163.7590 3173.7223 3193.9953 3196.9123 3370.5330 3585.4889</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">2.9884 5.7143 4.5705 2.4769 4.7357 4.0428 3.7249 2.0397 3.0496 3.4711 2.4655 1.6675 3.2405 2.5042 2.0040 3.2149 1.9899 3.1705 3.9776 3.3192 5.0534 3.8702 1.2135 5.2200 4.8271 4.8286 4.5571 5.0084 4.0029 4.2654 5.1429 5.5948 5.3768 5.0799 3.7548 3.7122 6.0330 5.8778 4.9114 4.9178 4.7399 4.9729 1.1564 5.4880 4.3835 6.3084 3.6591 5.6719 4.8188 4.4424 6.2355 1.4569 1.5309 5.7484 2.4851 7.5166 1.3811 1.4307 1.5897 4.6190 3.4769 3.4680 3.3879 2.2958 4.6031 3.0234 1.2386 1.2529 1.2445 2.5331 3.2118 1.3403 1.4053 1.6486 1.2664 1.3268 1.7622 2.0662 1.5533 1.7104 1.5834 2.3721 2.9365 1.7616 2.3459 2.4033 1.8857 3.0866 1.8958 2.7275 2.6657 1.7934 5.3681 1.5147 1.3634 1.3091 1.1427 1.4014 1.0942 1.0694 1.2118 1.0979 1.0546 1.0901 2.4225 3.6251 3.9869 6.4187 8.7355 6.5730 6.7796 7.0281 1.0321 1.0671 1.0334 1.0627 1.0281 1.0957 1.1054 1.1026 1.0994 1.0901 1.1064 1.1011 1.1067 1.1062 1.0911 1.0958 1.0934 1.0934 1.0628 1.0665</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0001 0.0026 0.0044 0.0060 0.0143 0.0177 0.0239 0.0145 0.0346 0.0504 0.0378 0.0291 0.0601 0.0493 0.0466 0.0905 0.0614 0.1067 0.1776 0.1658 0.2761 0.2410 0.0776 0.3415 0.3244 0.3692 0.3696 0.4240 0.3709 0.4652 0.6268 0.6874 0.7163 0.7438 0.6195 0.6534 1.1182 1.1669 1.0088 1.0770 1.0748 1.1998 0.3073 1.5676 1.2583 1.8580 1.1369 1.8639 1.6607 1.5642 2.2715 0.5647 0.6421 2.5228 1.1813 3.6817 0.6970 0.7290 0.8518 2.4902 1.9607 2.0381 2.0819 1.4988 3.1220 2.1239 0.8972 0.9106 0.9140 1.8951 2.4600 1.0473 1.1026 1.3045 1.0142 1.1264 1.5300 1.8248 1.3876 1.5381 1.4573 2.2894 2.8766 1.7437 2.4112 2.5169 2.0104 3.3649 2.1366 3.1664 3.1414 2.1266 6.5803 1.8657 1.6900 1.6282 1.4254 1.7564 1.3723 1.3452 1.5300 1.3930 1.3432 1.4025 3.1237 4.8737 5.4129 9.1964 12.7768 10.0196 10.4912 11.0245 5.4064 5.6059 5.4769 5.6877 5.5302 6.0837 6.1817 6.2393 6.2914 6.2694 6.4287 6.4159 6.4749 6.4845 6.4344 6.5031 6.5722 6.5839 7.1138 8.0783</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">5.3121 0.1806 4.0429 5.2351 1.6053 2.8930 10.4016 1.2686 1.7894 0.8340 1.4169 0.4780 0.0444 2.3865 1.5928 2.9548 0.8451 0.5790 3.1413 1.5107 1.3315 19.0057 136.6275 11.0091 20.4125 5.1487 0.4391 1.4624 5.5947 17.8810 17.1131 18.8147 0.5445 0.8393 0.4062 0.6953 1.6386 10.2614 3.1820 18.9510 8.5607 3.8072 126.6598 0.5220 10.4801 2.3156 3.6234 18.4163 3.2623 1.5162 16.3418 31.4080 19.5798 12.1273 35.6861 14.8387 30.1231 3.6942 9.1249 35.5927 104.6456 127.8198 51.3764 4.6520 61.4233 130.4091 0.0617 0.0443 16.9184 75.0099 20.2432 25.1299 15.4344 76.7884 125.6190 9.6249 45.6874 261.5534 1.3230 97.7698 107.1935 298.3877 19.2052 60.4044 205.1608 18.2259 4.3020 415.6243 19.6368 37.8263 60.2008 31.1490 166.9619 5.5722 46.0319 61.0390 23.1573 69.9510 4.2065 40.7455 8.8162 60.3576 16.9912 21.7438 24.1979 196.2606 24.3670 88.7516 7.3272 423.8875 258.0414 30.7187 57.6651 14.1991 64.3229 11.0158 50.1308 11.5744 29.7329 9.4149 25.9948 9.2281 18.2398 12.6369 10.2604 5.4708 4.5070 1.2831 14.5597 4.9826 164.9236 159.5240</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H20NO5/c1-24-16-9-12-6-7-21-10-13-11(4-5-15(22)19(13)25-2)8-14(21)17(12)18(23)20(16)26-3/h4-5,8-10,22-23H,6-7H2,1-3H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
