<?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">000266183</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.38941"
                        y3="2.44721"
                        z3="0.29363"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.3895"
                        y3="-2.4450"
                        z3="0.31168"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.39753"
                        y3="2.29287"
                        z3="0.72236"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.39746"
                        y3="-2.28751"
                        z3="0.73907"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.80375"
                        y3="-0.0628"
                        z3="0.45142"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.80384"
                        y3="0.0661"
                        z3="0.45117"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.45607"
                        y3="0.06648"
                        z3="0.51366"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.45616"
                        y3="-0.06272"
                        z3="0.51424"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.72693"
                        y3="1.24088"
                        z3="0.50076"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.72701"
                        y3="-1.23718"
                        z3="0.5099"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.71483"
                        y3="1.2933"
                        z3="0.58745"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.71475"
                        y3="-1.28896"
                        z3="0.59687"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.74749"
                        y3="1.07414"
                        z3="0.33482"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.74761"
                        y3="-1.07164"
                        z3="0.34297"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.03862"
                        y3="0.59556"
                        z3="-0.2781"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.03869"
                        y3="-0.59759"
                        z3="-0.27357"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.14288"
                        y3="0.45928"
                        z3="-1.67015"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.14287"
                        y3="-0.47172"
                        z3="-1.66661"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.13588"
                        y3="0.28727"
                        z3="0.53826"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.13597"
                        y3="-0.28314"
                        z3="0.54041"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.34113"
                        y3="0.02178"
                        z3="-2.24047"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.34107"
                        y3="-0.03843"
                        z3="-2.24024"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.33294"
                        y3="-0.14838"
                        z3="-0.03744"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.33298"
                        y3="0.14825"
                        z3="-0.03859"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.43709"
                        y3="-0.28141"
                        z3="-1.42568"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.43705"
                        y3="0.27091"
                        z3="-1.4278"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.30924"
                        y3="3.36835"
                        z3="1.41886"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.30928"
                        y3="-3.35785"
                        z3="1.44364"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.90942"
                        y3="1.5240"
                        z3="1.34297"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.28366"
                        y3="1.89456"
                        z3="-0.28084"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.90962"
                        y3="-1.51397"
                        z3="1.35444"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.28377"
                        y3="-1.89664"
                        z3="-0.26654"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.20928"
                        y3="-1.00778"
                        z3="0.45288"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.20936"
                        y3="1.01107"
                        z3="0.44572"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.28915"
                        y3="0.69317"
                        z3="-2.30636"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.28912"
                        y3="-0.7104"
                        z3="-2.30101"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.05993"
                        y3="0.38621"
                        z3="1.6199"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.06008"
                        y3="-0.37399"
                        z3="1.62276"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.42058"
                        y3="-0.08349"
                        z3="-3.32175"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.42046"
                        y3="0.05875"
                        z3="-3.32228"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.18523"
                        y3="-0.38576"
                        z3="0.59765"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.18528"
                        y3="0.39043"
                        z3="0.59466"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.37016"
                        y3="-0.62152"
                        z3="-1.87215"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.37008"
                        y3="0.60771"
                        z3="-1.87685"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.73705"
                        y3="2.91563"
                        z3="2.31353"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.26349"
                        y3="3.66126"
                        z3="1.57565"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.90293"
                        y3="4.21544"
                        z3="1.06294"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.26352"
                        y3="-3.6496"
                        z3="1.60253"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.90298"
                        y3="-4.20754"
                        z3="1.09398"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.73706"
                        y3="-2.89858"
                        z3="2.33498"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
               </bondArray>
               <formula concise="C22H22N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.2463999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H22N2O4/c1-27-21-17(23-13-15-9-5-3-6-10-15)20(26)22(28-2)18(19(21)25)24-14-16-11-7-4-8-12-16/h3-12,23-24H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,23,22,24,17,19,18,20,13,14,15,16,7,8,11,12,9,10,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s8s9;s4s7s10;s5;s6;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1;s2;s13;s13;s14;s14;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/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-18430.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=000266183.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">000266183</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">9 27 10 28 11 12 7 13 33 8 14 34 9 12 10 11 11 12 15 29 30 16 31 32 17 19 18 20 21 35 22 36 23 37 24 38 25 39 26 40 25 41 26 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.3918 1.4564 1.3918 1.4564 1.218 1.218 1.3553 1.4822 1.0283 1.3553 1.4822 1.0283 1.3824 1.5472 1.3824 1.5472 1.4453 1.4453 1.5072 1.1158 1.1257 1.5072 1.1158 1.1257 1.4026 1.4019 1.4026 1.4019 1.3973 1.0901 1.3973 1.0901 1.3979 1.0888 1.3979 1.0888 1.3989 1.0893 1.3989 1.0893 1.3985 1.0891 1.3985 1.0891 1.0889 1.0889 1.0901 1.0973 1.0939 1.0973 1.0939 1.0901</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">9 10 7 7 13 8 8 14 5 5 9 6 6 10 1 1 7 2 2 8 3 3 8 4 4 7 5 5 5 15 15 29 6 6 6 16 16 31 13 13 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 45 45 46 2 2 2 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">27 28 13 33 33 14 34 34 9 12 12 10 11 11 7 11 11 8 12 12 8 9 9 7 10 10 15 29 30 29 30 30 16 31 32 31 32 32 17 19 19 18 20 20 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 25 41 41 26 42 42 23 43 43 24 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">114.018 114.0182 124.3046 118.6679 116.9951 124.3053 118.6677 116.9946 127.2352 113.2888 119.4746 127.2356 113.2884 119.4745 119.1217 116.8927 123.8073 119.122 116.8925 123.8073 117.1268 126.5524 116.318 117.1268 126.5523 116.318 109.5035 109.3045 109.8593 111.7845 111.2211 105.0767 109.5035 109.3044 109.8597 111.7843 111.2208 105.077 119.8757 120.2309 119.8934 119.8757 120.2309 119.8934 119.9506 120.0119 120.0374 119.9506 120.0119 120.0375 119.9293 120.258 119.8127 119.9293 120.258 119.8127 120.1301 119.865 120.0049 120.1301 119.8649 120.005 120.1478 119.8619 119.9903 120.1477 119.862 119.9902 119.9481 120.0146 120.0373 119.9482 120.0146 120.0372 110.4765 109.3717 102.0349 111.5683 112.0624 110.9163 109.3718 102.035 110.4764 110.9164 111.5683 112.0624</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">27 27 9 9 9 28 28 10 10 10 13 13 33 33 7 7 7 33 33 33 14 14 34 34 8 8 8 34 34 34 5 5 12 12 5 5 9 9 6 6 11 11 6 6 10 10 1 1 7 7 2 2 8 8 5 5 29 29 30 30 6 6 31 31 32 32 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 15 15 35 35 16 16 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 19 19 41 41 20 20 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">9 9 27 27 27 10 10 28 28 28 7 7 7 7 13 13 13 13 13 13 8 8 8 8 14 14 14 14 14 14 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">7 11 45 46 47 8 12 48 49 50 9 12 9 12 15 29 30 15 29 30 10 11 10 11 16 31 32 16 31 32 1 11 1 11 4 10 4 10 2 12 2 12 3 9 3 9 3 8 3 8 4 7 4 7 17 19 17 19 17 19 18 20 18 20 18 20 21 35 21 35 23 37 23 37 22 36 22 36 24 38 24 38 25 39 25 39 26 40 26 40 25 41 25 41 26 42 26 42 23 43 23 43 24 44 24 44 21 43 21 43 22 44 22 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-116.9025 67.763 59.2375 -63.9409 178.5498 -116.9009 67.7644 -63.9404 178.5502 59.2378 -0.9927 178.5575 -178.8578 0.6924 -156.2322 81.0005 -33.806 21.6655 -101.1018 144.0917 -0.9942 178.5565 -178.8573 0.6934 -156.2211 81.0119 -33.795 21.6746 -101.0923 144.1007 5.7931 -179.2154 -173.7322 1.2592 7.4975 -173.0731 -172.9138 6.5155 5.7941 -179.2143 -173.7319 1.2598 7.4964 -173.0741 -172.9145 6.515 -13.2272 167.4049 171.6785 -7.6894 -13.2277 167.4046 171.6778 -7.6899 81.8814 -98.1712 -156.8374 23.11 -39.7288 140.2186 81.8841 -98.1683 -156.8351 23.1125 -39.7263 140.2212 179.6976 -0.3917 -0.25 179.6608 -179.6151 0.3559 0.3323 -179.6967 179.6977 -0.3916 -0.2501 179.6607 -179.6152 0.3557 0.3323 -179.6967 0.0366 -179.9954 -179.8742 0.0938 0.0366 -179.9954 -179.8741 0.0939 -0.2015 179.8845 179.8273 -0.0867 -0.2016 179.8845 179.8273 -0.0866 0.0947 -179.9571 -179.8732 0.075 0.0947 -179.957 -179.8732 0.0751 -0.0121 -179.9602 179.9018 -0.0464 -0.0121 -179.9603 179.9017 -0.0465</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">262</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 17269 LenP2D= 52155.</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= 324 RedAO= T EigKep= 8.59D-05 NBF= 324</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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 18 out of a maximum of 262</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="144">0.00113 0.00210 0.00602 0.00638 0.00731 0.00788 0.00948 0.01042 0.01159 0.01244 0.01399 0.01499 0.01513 0.01682 0.01845 0.01945 0.01985 0.02054 0.02065 0.02077 0.02086 0.02089 0.02091 0.02095 0.02104 0.02106 0.02107 0.02109 0.02110 0.02113 0.02113 0.02115 0.02116 0.02126 0.02280 0.02534 0.02635 0.03998 0.04283 0.05021 0.05215 0.06192 0.06478 0.09769 0.09838 0.09940 0.10085 0.10642 0.10674 0.13190 0.13500 0.14529 0.14983 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16012 0.16024 0.16031 0.16045 0.16225 0.21563 0.21892 0.21998 0.22000 0.22000 0.22002 0.22041 0.22320 0.22843 0.23473 0.23545 0.24514 0.24844 0.24877 0.24964 0.24998 0.25002 0.25561 0.25697 0.26263 0.27534 0.28056 0.30970 0.30991 0.31630 0.31758 0.31947 0.31995 0.33230 0.33931 0.34006 0.34131 0.34306 0.34361 0.34385 0.34658 0.34797 0.34800 0.34857 0.34894 0.34906 0.34920 0.34936 0.34944 0.34952 0.34957 0.35203 0.36213 0.36388 0.37393 0.41300 0.41656 0.41665 0.41670 0.41772 0.42717 0.42860 0.43349 0.44887 0.45097 0.45384 0.45561 0.45727 0.45875 0.46023 0.46029 0.46807 0.47279 0.51318 0.51613 0.53885 0.57643 0.61939 0.72330 0.96299</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.61948394D-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">0.00201028 0.00000115 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000052 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="252">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</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">0.000089 0.000019 0.006767 0.002010</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">-2.568938e-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="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">9 27 10 28 11 12 7 13 33 8 14 34 9 12 10 11 11 12 15 29 30 16 31 32 17 19 18 20 21 35 22 36 23 37 24 38 25 39 26 40 25 41 26 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.416 1.4831 1.416 1.4831 1.2904 1.2904 1.361 1.4735 1.0362 1.361 1.4736 1.0362 1.4026 1.5375 1.4026 1.5375 1.4403 1.4403 1.5257 1.1094 1.102 1.5257 1.1093 1.102 1.4187 1.4162 1.4187 1.4162 1.4117 1.0963 1.4117 1.0963 1.4139 1.0974 1.4139 1.0974 1.4152 1.0958 1.4153 1.0958 1.4133 1.0958 1.4133 1.0958 1.0957 1.0957 1.1076 1.1012 1.101 1.1012 1.101 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">9 10 7 7 13 8 8 14 5 5 9 6 6 10 1 1 7 2 2 8 3 3 8 4 4 7 5 5 5 15 15 29 6 6 6 16 16 31 13 13 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 45 45 46 2 2 2 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">27 28 13 33 33 14 34 34 9 12 12 10 11 11 7 11 11 8 12 12 8 9 9 7 10 10 15 29 30 29 30 30 16 31 32 31 32 32 17 19 19 18 20 20 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 25 41 41 26 42 42 23 43 43 24 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">116.6992 116.6877 130.0922 111.717 118.1901 130.101 111.7126 118.1858 128.5174 110.5948 120.8633 128.5308 110.5835 120.861 119.2638 120.4941 119.8771 119.2761 120.4797 119.8791 116.9194 123.9355 119.1425 116.9268 123.929 119.1419 111.8046 109.1779 107.4233 109.3157 111.3383 107.6653 111.8097 109.1688 107.4167 109.3171 111.3314 107.6816 120.5677 120.4139 118.9978 120.5617 120.4206 118.997 120.4622 119.4721 120.0657 120.462 119.4725 120.0655 120.6375 119.6092 119.7533 120.639 119.6089 119.7521 120.223 119.8159 119.961 120.2234 119.8159 119.9606 120.048 119.8868 120.0642 120.0471 119.8868 120.0653 119.63 120.1842 120.1855 119.63 120.183 120.1867 110.5177 110.0672 104.8707 110.2605 110.1161 110.8938 110.0646 104.872 110.5187 110.8926 110.2612 110.1168</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="113">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">27 27 9 9 9 28 28 10 10 10 13 13 33 33 7 7 7 33 33 33 14 14 34 34 8 8 8 34 34 34 5 5 12 12 5 5 9 9 6 6 11 11 6 6 10 10 1 1 7 7 2 2 8 8 5 5 29 29 30 30 6 6 31 31 32 32 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 15 15 35 35 16 16 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 19 19 41 41 20 20 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">9 9 27 27 27 10 10 28 28 28 7 7 7 7 13 13 13 13 13 13 8 8 8 8 14 14 14 14 14 14 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">7 11 45 46 47 8 12 48 49 50 9 12 9 12 15 29 30 15 29 30 10 11 10 11 16 31 32 16 31 32 1 11 1 11 4 10 4 10 2 12 2 12 3 9 3 9 3 8 3 8 4 7 4 7 17 19 17 19 17 19 18 20 18 20 18 20 21 35 21 35 23 37 23 37 22 36 22 36 24 38 24 38 25 39 25 39 26 40 26 40 25 41 25 41 26 42 26 42 23 43 23 43 24 44 24 44 21 43 21 43 22 44 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">-133.3222 53.6219 58.0406 -63.9885 176.6812 -133.354 53.5901 -63.9493 176.7224 58.0796 2.6462 -179.1656 -177.6812 0.507 -132.537 106.376 -10.1041 47.8081 -73.279 170.2409 2.6145 -179.2072 -177.6566 0.5216 -132.3553 106.5588 -9.9322 47.9306 -73.1554 170.3536 3.6502 176.7497 -174.3739 -1.2745 -1.0098 178.4577 177.3388 -3.1937 3.6541 176.7524 -174.359 -1.2607 -0.9785 178.4528 177.3613 -3.2074 -3.239 177.3721 -176.2524 4.3587 -3.2129 177.3593 -176.227 4.3452 50.6657 -131.0028 171.6727 -9.9958 -69.5015 108.83 50.8928 -130.7764 171.8927 -9.7765 -69.2647 109.0661 178.1437 -1.8925 -0.2112 179.7526 -177.9086 2.1682 0.4489 -179.4743 178.1391 -1.892 -0.2152 179.7538 -177.9047 2.165 0.4519 -179.4783 -0.1118 179.9892 179.9246 0.0256 -0.1109 179.9952 179.9204 0.0264 -0.3636 179.9823 179.5595 -0.0947 -0.3627 179.9788 179.5674 -0.0911 0.2008 -179.9956 -179.9004 -0.0968 0.2038 -179.9907 -179.9024 -0.0969 0.0351 -179.7684 179.6886 -0.1149 0.0313 -179.7742 179.6891</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.389405"
                                 y3="2.447206"
                                 z3="0.293628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.389499"
                                 y3="-2.445001"
                                 z3="0.311675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.397532"
                                 y3="2.292866"
                                 z3="0.722358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.397463"
                                 y3="-2.287514"
                                 z3="0.739073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.803747"
                                 y3="-0.062795"
                                 z3="0.451419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.803837"
                                 y3="0.066102"
                                 z3="0.451171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.456074"
                                 y3="0.066476"
                                 z3="0.513659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.45616"
                                 y3="-0.062718"
                                 z3="0.514241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.726925"
                                 y3="1.240879"
                                 z3="0.500759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.727011"
                                 y3="-1.237183"
                                 z3="0.509903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.714831"
                                 y3="1.293295"
                                 z3="0.587446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.714753"
                                 y3="-1.288961"
                                 z3="0.596871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.747487"
                                 y3="1.074143"
                                 z3="0.334815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.747606"
                                 y3="-1.07164"
                                 z3="0.342969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.038624"
                                 y3="0.595563"
                                 z3="-0.278096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.038689"
                                 y3="-0.597591"
                                 z3="-0.273568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.142879"
                                 y3="0.459282"
                                 z3="-1.670149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.14287"
                                 y3="-0.471721"
                                 z3="-1.666607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.135881"
                                 y3="0.287274"
                                 z3="0.538264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.135968"
                                 y3="-0.283144"
                                 z3="0.54041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.341132"
                                 y3="0.02178"
                                 z3="-2.24047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.341072"
                                 y3="-0.038433"
                                 z3="-2.240242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.332939"
                                 y3="-0.148377"
                                 z3="-0.037437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.332975"
                                 y3="0.148253"
                                 z3="-0.038591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.437092"
                                 y3="-0.281413"
                                 z3="-1.425682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.437054"
                                 y3="0.270906"
                                 z3="-1.427798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.309243"
                                 y3="3.368345"
                                 z3="1.418863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.309283"
                                 y3="-3.357849"
                                 z3="1.443644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.909422"
                                 y3="1.523998"
                                 z3="1.342972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.909623"
                                 y3="-1.51397"
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.283772"
                                 y3="-1.896636"
                                 z3="-0.266538">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.209277"
                                 y3="-1.007775"
                                 z3="0.452875">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.209357"
                                 y3="1.011073"
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                           <atom elementType="H"
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                                 x3="4.289145"
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.289117"
                                 y3="-0.710404"
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.059932"
                                 y3="0.386207"
                                 z3="1.619898">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.060076"
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                                 z3="1.622757">
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                                 y3="-0.083492"
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                           </atom>
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                                 id="a40"
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.18523"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.185283"
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                                 z3="0.59466">
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                           </atom>
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                                 id="a43"
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                                 y3="-0.621518"
                                 z3="-1.872153">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
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                                 y3="0.607711"
                                 z3="-1.876846">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.737053"
                                 y3="2.915632"
                                 z3="2.313527">
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                                 id="a46"
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                                 y3="3.66126"
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                                 id="a47"
                                 x3="1.902931"
                                 y3="4.215438"
                                 z3="1.062936">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.263524"
                                 y3="-3.649598"
                                 z3="1.602531">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.902981"
                                 y3="-4.207537"
                                 z3="1.093976">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.737057"
                                 y3="-2.898577"
                                 z3="2.334976">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                        </bondArray>
                        <formula concise="C22H22N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.2463999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22N2O4/c1-27-21-17(23-13-15-9-5-3-6-10-15)20(26)22(28-2)18(19(21)25)24-14-16-11-7-4-8-12-16/h3-12,23-24H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,23,22,24,17,19,18,20,13,14,15,16,7,8,11,12,9,10,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s8s9;s4s7s10;s5;s6;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1;s2;s13;s13;s14;s14;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4067924 0.0672279 0.0636831</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="324">1.13228 0.85944 0.93698 0.91367 1.29402 1.02586 1.13061 0.44438 0.20846 0.36469 1.13228 0.85944 0.93698 0.91367 1.29402 1.02721 1.12927 0.44438 0.20999 0.36317 1.13241 0.85926 0.96746 0.85190 1.24081 1.16768 1.00685 0.35419 0.26898 0.36402 1.13241 0.85926 0.96746 0.85189 1.24081 1.16757 1.00697 0.35419 0.26918 0.36383 1.15912 0.83112 0.82260 0.73466 0.96561 0.99245 1.15253 0.10300 0.16280 0.45081 1.15912 0.83112 0.82260 0.73465 0.96560 0.99233 1.15265 0.10299 0.16258 0.45102 1.17438 0.81379 0.76335 0.38382 0.85277 0.95012 0.77230 -0.04020 -0.07222 0.18805 1.17438 0.81379 0.76335 0.38382 0.85277 0.95016 0.77225 -0.04019 -0.07280 0.18864 1.17420 0.81397 0.74913 0.31666 0.88640 0.80054 0.92599 0.08698 -0.11191 0.25451 1.17420 0.81397 0.74913 0.31666 0.88639 0.80017 0.92636 0.08698 -0.11251 0.25513 1.17445 0.81370 0.78442 0.31931 0.92995 0.86878 0.73812 0.11535 0.13836 0.18525 1.17445 0.81370 0.78442 0.31932 0.92995 0.86857 0.73833 0.11533 0.13862 0.18497 1.17426 0.81413 0.72595 0.73279 0.85220 0.84778 0.95225 0.06622 0.09658 0.23019 1.17426 0.81413 0.72595 0.73280 0.85219 0.84795 0.95209 0.06623 0.09704 0.22973 1.17435 0.81392 0.75300 0.39698 0.89993 0.78430 0.92142 -0.14383 0.18406 -0.20901 1.17435 0.81392 0.75300 0.39698 0.89993 0.78423 0.92149 -0.14383 0.18456 -0.20953 1.17437 0.81400 0.75367 0.54039 0.92360 0.77713 0.92484 0.16470 0.22450 0.08942 1.17437 0.81400 0.75367 0.54039 0.92360 0.77702 0.92496 0.16472 0.22505 0.08886 1.17437 0.81403 0.75357 0.53409 0.90760 0.77854 0.94082 0.05449 0.23079 0.22481 1.17437 0.81403 0.75357 0.53409 0.90760 0.77835 0.94102 0.05448 0.23077 0.22485 1.17439 0.81412 0.75671 0.50694 0.90453 0.77028 0.94572 -0.01538 0.21544 0.15519 1.17439 0.81412 0.75671 0.50694 0.90453 0.77010 0.94591 -0.01537 0.21538 0.15525 1.17439 0.81412 0.75629 0.50650 0.92025 0.77195 0.92819 0.12142 0.22211 0.01100 1.17439 0.81412 0.75629 0.50650 0.92025 0.77185 0.92829 0.12143 0.22271 0.01038 1.17439 0.81414 0.75640 0.52050 0.92278 0.77458 0.92173 0.12540 0.22925 -0.00177 1.17439 0.81414 0.75640 0.52050 0.92277 0.77438 0.92193 0.12540 0.22914 -0.00167 1.17434 0.81423 0.74983 0.67994 0.99415 0.84589 0.80686 0.21297 0.13451 0.11778 1.17434 0.81423 0.74983 0.67994 0.99415 0.84798 0.80476 0.21297 0.13553 0.11677 0.51155 0.27635 0.49376 0.22426 0.51155 0.27635 0.49376 0.22425 0.47887 0.17099 0.47887 0.17100 0.51769 0.23351 0.51769 0.23351 0.51940 0.23819 0.51940 0.23819 0.51880 0.24846 0.51880 0.24846 0.51914 0.24921 0.51914 0.24921 0.51884 0.24638 0.51884 0.24638 0.52045 0.27553 0.51003 0.21715 0.51795 0.25519 0.51003 0.21715 0.51795 0.25519 0.52045 0.27552</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0001 0.0048 1.3093</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3093</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.4892 -172.6065 -149.3575</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.2851 -0.0161 0.0860</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.3286 -22.7888 0.4602 4.2851 -0.0161 0.0860</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0181 0.2746 -22.4537 0.2130 -0.0311 -9.8893 -0.2064 -0.2657 24.6699 28.4618</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16630.5167 -2221.8249 -1191.2842 -1083.3956 4.0554 -344.0438 1.6449 1.7245 2.1322 -3830.0027 -2995.7693 -590.3783 3.0987 0.1739 -150.9542</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.522318"
                                 y3="2.462705"
                                 z3="0.738096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.523376"
                                 y3="-2.45689"
                                 z3="0.754946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.360316"
                                 y3="2.382671"
                                 z3="0.716005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.358756"
                                 y3="-2.37692"
                                 z3="0.729083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.785676"
                                 y3="-0.200315"
                                 z3="0.800091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.786992"
                                 y3="0.206934"
                                 z3="0.801764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.445065"
                                 y3="0.033494"
                                 z3="0.820791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.446396"
                                 y3="-0.027027"
                                 z3="0.822548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.773181"
                                 y3="1.264627"
                                 z3="0.829866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.774449"
                                 y3="-1.258096"
                                 z3="0.838582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.665936"
                                 y3="1.29697"
                                 z3="0.781525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.664578"
                                 y3="-1.290752"
                                 z3="0.789037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.914641"
                                 y3="0.746025"
                                 z3="0.833374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.916311"
                                 y3="-0.738847"
                                 z3="0.841439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.956203"
                                 y3="0.423402"
                                 z3="-0.233793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.956663"
                                 y3="-0.424693"
                                 z3="-0.229425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.569006"
                                 y3="0.2308"
                                 z3="-1.584958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.568447"
                                 y3="-0.247929"
                                 z3="-1.582475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.329234"
                                 y3="0.346552"
                                 z3="0.104539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.329559"
                                 y3="-0.340053"
                                 z3="0.107541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.538875"
                                 y3="-0.02902"
                                 z3="-2.577308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.537208"
                                 y3="0.003927"
                                 z3="-2.577932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.302844"
                                 y3="0.091386"
                                 z3="-0.888516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.302106"
                                 y3="-0.092823"
                                 z3="-0.888583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.909846"
                                 y3="-0.097558"
                                 z3="-2.232877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.908114"
                                 y3="0.080252"
                                 z3="-2.234765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.175099"
                                 y3="3.540716"
                                 z3="1.695627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.174282"
                                 y3="-3.528965"
                                 z3="1.718435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.391422"
                                 y3="0.709462"
                                 z3="1.834386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.500868"
                                 y3="1.758245"
                                 z3="0.696814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.394089"
                                 y3="-0.693924"
                                 z3="1.841614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.502583"
                                 y3="-1.752154"
                                 z3="0.713353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.997542"
                                 y3="-1.213829"
                                 z3="0.759003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.998611"
                                 y3="1.220206"
                                 z3="0.754192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.507789"
                                 y3="0.284564"
                                 z3="-1.854857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.507307"
                                 y3="-0.307821"
                                 z3="-1.851407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.639116"
                                 y3="0.485328"
                                 z3="1.148138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.640212"
                                 y3="-0.466629"
                                 z3="1.152464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.227976"
                                 y3="-0.176298"
                                 z3="-3.617681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.225541"
                                 y3="0.138874"
                                 z3="-3.619748">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.361941"
                                 y3="0.034765"
                                 z3="-0.613045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.361118"
                                 y3="-0.030097"
                                 z3="-0.614117">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.662086"
                                 y3="-0.299185"
                                 z3="-3.003619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.659489"
                                 y3="0.275615"
                                 z3="-3.007961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.278965"
                                 y3="3.182028"
                                 z3="2.738409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.147174"
                                 y3="3.891201"
                                 z3="1.513526">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.904097"
                                 y3="4.341404"
                                 z3="1.496207">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.146226"
                                 y3="-3.879613"
                                 z3="1.537322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.902761"
                                 y3="-4.331453"
                                 z3="1.524444">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.277404"
                                 y3="-3.164265"
                                 z3="2.759206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                        </bondArray>
                        <formula concise="C22H22N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.2463999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22N2O4/c1-27-21-17(23-13-15-9-5-3-6-10-15)20(26)22(28-2)18(19(21)25)24-14-16-11-7-4-8-12-16/h3-12,23-24H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,23,22,24,17,19,18,20,13,14,15,16,7,8,11,12,9,10,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s8s9;s4s7s10;s5;s6;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1;s2;s13;s13;s14;s14;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 5.786099 0.000000 2.883829 4.842463 0.000000 4.842396 2.883357 5.481534 0.000000 2.948151 4.864370 4.885502 2.603603 0.000000 4.864433 2.948707 2.603189 4.885571 5.587529 0.000000 2.431845 3.875305 3.660570 2.413701 1.361004 4.235652 0.000000 3.875455 2.432022 2.413587 3.660548 4.235678 1.361017 2.892095 0.000000 1.415986 4.373726 2.411388 3.689704 2.489393 3.714073 1.402569 2.568063 0.000000 4.373739 1.415978 3.689640 2.411291 3.714145 2.489577 2.568028 1.402604 2.959623 0.000000 2.479774 3.850633 1.290427 4.195187 3.762424 2.384841 2.460536 1.537455 1.440292 2.558005 0.000000 3.850552 2.479553 4.195183 1.290441 2.385001 3.762521 1.537464 2.460556 2.558012 1.440251 2.909748 0.000000 2.946062 6.311643 5.524270 4.036856 1.473509 6.723355 2.570343 5.416497 3.183981 5.099421 4.613883 3.835796 0.000000 6.311838 2.947082 4.036424 5.524694 6.723716 1.473580 5.416761 2.570511 5.099547 3.184482 3.835764 4.614314 7.970491 0.000000 4.110340 7.159513 6.681262 4.659459 2.483773 7.815133 3.686769 6.504769 4.397352 6.067768 5.779485 4.733133 1.525707 9.012684 0.000000 7.158935 4.109291 4.659275 6.679404 7.813710 2.483903 6.503462 3.686023 6.066879 4.396147 4.732492 5.778034 9.011113 1.525705 9.949081 0.000000 4.433992 7.058041 6.714301 4.739272 3.009084 7.733545 3.947856 6.484414 4.616109 6.053336 5.843080 4.816174 2.557730 8.878527 1.418684 9.643937 0.000000 7.059037 4.428939 4.742908 6.708773 7.730589 3.010827 6.482069 3.947168 6.053116 4.612631 4.817136 5.839187 8.876207 2.557664 9.643059 1.418698 9.149986 0.000000 5.290174 8.363360 7.978023 5.702018 3.652350 9.143916 4.946325 7.817642 5.677912 7.319565 7.091827 5.936129 2.553632 10.329197 1.416188 11.317147 2.442581 11.043499 0.000000 8.360923 5.291458 5.698845 7.977802 9.142575 3.651154 7.816205 4.945150 7.317491 5.677717 5.933863 7.091278 10.327151 2.553705 11.316705 1.416176 11.043965 2.442572 12.677401 0.000000 5.773502 8.177644 8.016296 5.823938 4.360765 8.988541 5.320739 7.768722 5.999517 7.282651 7.179115 6.056651 3.856370 10.079298 2.456879 10.762223 1.411705 10.158522 2.820997 12.172300 0.000000 8.177930 5.768409 5.827081 8.009938 8.984607 4.362023 7.765587 5.319678 7.281722 5.995760 6.056996 7.174596 10.075970 3.856310 10.760234 2.456875 10.157413 1.411689 12.170682 2.820977 11.076132 0.000000 6.456276 9.332569 9.103560 6.636365 4.831282 10.231089 6.102348 8.915770 6.853162 8.369387 8.230670 6.985060 3.856602 11.382068 2.458784 12.288053 2.824595 11.896397 1.413925 13.675551 2.445016 12.951012 0.000000 9.329912 6.456293 6.633826 9.101894 10.228711 4.830464 8.913525 6.100954 8.366959 6.852099 6.982803 8.229065 11.379114 3.856673 12.286635 2.458807 11.895923 2.824613 13.674530 1.413942 12.951705 2.445021 14.606112 0.000000 6.663864 9.252717 9.123761 6.692033 5.120374 10.165158 6.261461 8.897605 6.992468 8.356381 8.271868 7.039819 4.368613 11.272460 2.843318 12.038891 2.450949 11.497689 2.449052 13.446867 1.415236 12.452250 1.413313 14.275389 0.000000 9.251279 6.661146 6.692252 9.119387 10.161625 5.120566 8.894617 6.260115 8.354460 6.989884 7.038693 8.268537 11.268929 4.368620 12.036763 2.843329 11.496487 2.450965 13.445097 2.449036 12.452181 1.415264 14.274587 1.413290 13.819105 0.000000 1.483084 6.643638 2.954498 5.998863 4.170283 5.254642 3.624752 4.512571 2.468129 5.250130 3.042925 4.942229 4.007352 6.705726 5.266599 7.551742 5.765101 7.621556 6.268920 8.596644 7.074146 8.707885 7.491658 9.578296 7.845860 9.631258 0.000000 6.643253 1.483079 5.998909 2.953355 5.254001 4.171098 4.511969 3.624945 5.249828 2.467966 4.942253 3.042168 6.704924 4.009065 7.550844 5.266599 7.617979 5.760344 8.598084 6.272242 8.704568 7.069316 9.579395 7.493587 9.630189 7.844174 7.449866 0.000000 3.536590 6.795279 6.093676 4.465928 2.115628 7.269695 3.188311 5.970456 3.795910 5.616862 5.199091 4.356946 1.109360 8.491288 2.162908 9.640141 3.457249 9.636949 2.622821 10.909763 4.617905 10.887793 4.033930 12.033155 4.851430 12.026363 4.287189 6.996769 0.000000 2.100626 6.558488 4.901161 4.657174 2.087612 6.477250 2.686347 5.261029 2.775182 5.234190 4.193114 4.165264 1.102020 7.827575 2.183080 8.783676 2.946268 8.621701 3.216104 10.069131 4.250608 9.771817 4.443727 11.074484 4.862944 10.943341 3.095809 7.131292 1.785245 0.000000 6.796023 3.539758 4.464998 6.096345 7.271688 2.115560 5.972180 3.189379 5.617850 3.798178 4.357358 5.201369 8.492643 1.109342 9.642805 2.162910 9.640207 3.457413 10.912822 2.622648 10.891866 4.618020 12.036966 4.033840 12.030631 4.851447 6.997810 4.291828 8.896895 8.345900 0.000000 6.558603 2.101343 4.656833 4.901346 6.477494 2.087561 5.261113 2.686241 5.234186 2.775336 4.165138 4.193311 7.827549 1.101984 8.785283 2.182964 8.623508 2.944416 10.071735 3.217582 9.774743 4.249245 11.077991 4.444767 10.946992 4.862793 7.131623 3.096487 8.344554 7.833996 1.785387 0.000000 3.961518 4.688701 5.650450 2.009800 1.036236 5.956612 1.992440 4.600122 3.330998 3.773091 4.441362 2.334425 2.165093 6.930640 2.739073 8.054136 3.170269 7.978701 3.736748 9.390565 4.358110 9.244460 4.790984 10.490660 5.050102 10.428774 5.177284 4.866670 2.607374 3.015034 7.488562 6.522538 0.000000 4.688588 3.961988 2.009177 5.650362 5.956338 1.036227 4.599889 1.992394 3.772813 3.331065 2.334098 4.441293 6.929948 2.165104 8.055438 2.739921 7.982442 3.174874 9.391167 3.734673 9.249223 4.361980 10.492507 4.789867 10.432479 5.051492 4.867332 5.178085 7.486004 6.521963 2.606480 3.015059 6.471352 0.000000 3.925531 6.295972 5.891505 4.287025 2.793797 6.832856 3.387766 5.639995 3.955546 5.288854 5.039390 4.189945 2.757728 7.964587 2.178309 8.648238 1.096320 8.098353 3.435640 10.050601 2.178435 9.078192 3.920915 10.859555 3.444257 10.424832 5.352561 7.016638 3.817310 2.946660 8.778440 7.738814 3.055781 7.072185 0.000000 6.299084 3.917595 4.294173 5.883762 6.829614 2.796988 5.637652 3.387659 5.290028 3.950642 4.192979 5.034156 7.962660 2.757624 8.647680 2.178330 8.098638 1.096326 10.050446 3.435640 9.079541 2.178423 10.860289 3.920938 10.426256 3.444279 7.022650 5.344394 8.775525 7.737995 3.817573 2.943487 7.067400 3.063133 7.040064 0.000000 5.500888 8.685477 8.232712 6.020820 3.929407 9.436577 5.223932 8.108268 5.926027 7.622093 7.359140 6.243277 2.754959 10.630603 2.178477 11.712724 3.438016 11.558693 1.097445 13.036511 3.918423 12.742771 2.178001 14.101069 3.441557 13.969093 6.284156 8.802782 2.360783 3.416520 11.117695 10.394682 4.037279 9.673728 4.343212 10.610195 0.000000 8.682142 5.504650 6.015506 8.234801 9.436231 3.927338 8.107518 5.222817 7.619693 5.927235 6.240181 7.360110 10.629077 2.755082 11.712844 2.178466 11.559691 3.438013 13.037099 1.097447 12.744915 3.918405 14.102688 2.178005 13.971429 3.441535 8.799598 6.290836 11.115087 10.392266 2.360437 3.419080 9.674680 4.033025 10.610853 4.343220 13.313406 0.000000 6.298336 8.360725 8.290642 6.221572 5.047981 9.160681 5.835620 8.017803 6.457720 7.553653 7.500782 6.440945 4.731535 10.189122 3.447347 10.736334 2.175301 10.005853 3.916767 12.144164 1.095776 10.816781 3.438761 12.824114 2.180039 12.217322 7.646781 8.983508 5.586540 5.033908 11.075016 9.872378 5.020625 9.420204 2.505791 8.913035 5.014190 12.794236 0.000000 8.362092 6.291420 6.226825 8.282181 9.155852 5.049843 8.014143 5.834677 7.553215 6.452941 6.442235 7.494980 10.185375 4.731455 10.733758 3.447346 10.004098 2.175286 12.141922 3.916747 10.816077 1.095777 12.822727 3.438760 12.216666 2.180061 8.988545 7.639499 11.070642 9.869412 5.586711 5.031932 9.413945 5.025918 8.911068 2.505773 12.791515 5.014173 10.458267 0.000000 7.382473 10.285875 10.089663 7.527425 5.757338 11.239663 7.063926 9.913033 7.822009 9.340896 9.221743 7.935504 4.730380 12.388280 3.448756 13.332047 3.920382 12.969758 2.178080 14.713936 3.439782 14.037381 1.095799 15.666990 2.179437 15.355996 8.323002 10.443922 4.712765 5.321291 13.010482 12.071426 5.676114 11.503771 5.016700 11.938590 2.504576 15.114000 4.346737 13.916564 0.000000 10.282259 7.383656 7.523424 10.088990 11.237437 5.756022 9.910815 7.062394 9.337924 7.821500 7.932513 9.220699 12.385147 4.730463 13.330468 3.448769 12.969145 3.920399 14.712742 2.178094 14.037947 3.439796 15.666837 1.095798 15.356670 2.179426 10.441507 8.326674 13.006514 12.067453 4.712601 5.322877 11.502428 5.673801 11.937731 5.016723 15.112188 2.504573 13.917840 4.346748 16.723185 0.000000 7.702287 10.156535 10.120854 7.614592 6.185253 11.131951 7.306718 9.883222 8.037296 9.319718 9.286064 8.020758 5.464277 12.208074 3.939019 12.920710 3.443926 12.312929 3.442980 14.333427 2.182374 13.209635 2.180656 15.114332 1.095701 14.595405 8.883060 10.526665 5.926289 5.936494 12.999364 11.856510 6.062332 11.405269 4.349552 11.228669 4.347300 14.894858 2.513378 12.909781 2.513198 16.202630 0.000000 10.154894 7.699217 7.614932 10.115838 11.127859 6.185463 9.879822 7.305267 9.317564 8.034422 8.019548 9.282284 12.204001 5.464284 12.917955 3.939031 12.311095 3.443930 14.330983 3.442980 13.208902 2.182388 15.112823 2.180649 14.594710 1.095702 10.527800 8.880966 12.994653 11.852305 5.926316 5.936320 11.400911 6.063814 11.226658 4.349556 14.891852 4.347296 12.909793 2.513381 16.201230 2.513212 15.332354 0.000000 2.139603 6.601865 3.419779 5.911485 4.179414 5.397572 3.690272 4.625596 2.752231 5.247909 3.341478 4.917650 4.063257 6.779576 5.474129 7.790990 6.182687 8.039084 6.362579 8.787273 7.530904 9.209996 7.680740 9.874943 8.196108 10.068849 1.107628 7.217769 4.076546 3.336483 6.928981 7.163114 5.118116 5.107202 5.870353 7.493587 6.207444 8.862352 8.202007 9.591430 8.444291 10.699924 9.264662 11.016531 0.000000 2.129065 6.607907 2.276890 6.432155 4.920487 4.763377 4.128718 4.285957 2.785349 5.274486 2.815494 5.257873 4.954650 6.196851 6.181062 6.907530 6.523170 6.996764 7.264135 7.863103 7.821349 8.010189 8.450563 8.782616 8.699395 8.851559 1.101195 7.539702 5.314137 4.057559 6.461740 6.768195 5.895358 4.196042 5.970559 6.504598 7.340217 8.074011 8.287846 8.324453 9.320773 9.607002 9.717914 9.719069 1.812241 0.000000 2.061553 7.649434 3.886096 6.783933 4.678565 6.291455 4.384630 5.546423 3.345076 6.241913 4.047767 5.810136 4.172336 7.753375 5.259182 8.530153 5.787261 8.510821 6.121881 9.572749 6.993264 9.528134 7.272966 10.493034 7.659503 10.475334 1.101048 8.453905 4.414992 3.140289 8.070996 8.183917 5.709615 5.859096 5.500855 7.880679 6.116443 9.810227 7.590103 9.729645 8.043621 11.355093 8.656670 11.326091 1.810527 1.813770 0.000000 6.606648 2.129037 6.431546 2.275151 4.762016 4.920829 4.284628 4.128410 5.273426 2.784827 5.257219 2.814168 6.195379 4.956028 6.905620 6.180467 6.991248 6.517538 7.864155 7.266799 8.004851 7.815363 8.783062 8.451711 8.849096 8.696683 7.538717 1.101206 6.460504 6.767067 5.318416 4.058342 4.194695 5.895553 6.496082 5.961380 8.077441 7.346321 8.316890 8.279073 9.609128 9.323729 9.716448 9.714661 7.303462 7.776388 8.472936 0.000000 7.649189 2.061565 6.784341 3.884623 6.290662 4.679860 5.545795 4.385090 6.241733 3.345000 5.810406 4.046964 7.752453 4.174650 8.529094 5.259767 8.506839 5.782214 9.574216 6.126617 9.524351 6.988149 10.494144 7.276099 10.474034 7.658222 8.454205 1.101046 8.069922 8.183435 4.420286 3.141669 5.858196 5.710963 7.874093 5.491863 9.813595 6.125250 9.723898 7.582045 11.357677 8.048944 11.324701 8.654923 8.249211 8.474338 9.471611 1.813764 0.000000 6.601978 2.139613 5.911856 3.419159 5.397383 4.180361 4.625468 3.690727 5.248080 2.752316 4.918103 3.341094 6.779124 4.065011 7.790203 5.474863 8.036090 6.179497 8.788290 6.366458 9.207052 7.527844 9.875515 7.683564 10.067604 8.195824 7.218223 1.107630 6.927961 7.163550 4.081456 3.336315 5.106875 5.119201 7.488796 5.864256 8.864894 6.214385 9.587106 8.196925 10.701534 8.448748 11.015140 9.264125 6.841848 7.304844 8.249375 1.812260 1.810535 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3391016 0.0700346 0.0679565</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= 293 294 294 294 294 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 22578 NPrTT= 116094 LenC2= 17428 LenP2D= 52442.</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= 324 RedAO= T EigKep= 9.20D-05 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 294 294 294 294 295 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.83230851175</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.95436599329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122057481540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.02754165066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073175657370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.51091454859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.516627102074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.20559553700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.694680988415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.24834826648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042752729477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.24995747505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001609208563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.25000413255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046657508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.25004496875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040836196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.24999223403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000052734716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.25000561115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013377117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.24998764758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017963569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.25000709466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019447080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.25000831162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001216961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.25000834073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.25000834458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.25000834476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.25000834490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.25000834481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000085</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">-1260.25000834</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">1.255475844863e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.815799232216e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.862326949515e+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=      337466 IEndB=      337466 NGot=   939524096 MDV=   939308571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939308571 LenY=   939203154</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">3.85384755e-05 1.89428594e-03 5.15113034e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002291606 0.009150770 -0.006976057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002293338 -0.009212984 -0.006903169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044550353 0.075986720 0.005277975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044550896 -0.075948760 0.005835564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004846879 0.011334830 -0.004751434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004847524 -0.011371550 -0.004671005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011218332 -0.016857404 0.000995978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011212168 0.016868582 0.000870658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004367310 0.001510654 -0.003722532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004374138 -0.001538654 -0.003717918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032431205 -0.083777728 -0.004555089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032429993 0.083743242 -0.005172440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002840983 0.010982622 -0.002914295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002851128 -0.011000480 -0.002829006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008001507 0.006029393 0.008503913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007998677 -0.005966969 0.008547520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004402847 0.000606115 -0.005038342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004403393 -0.000642536 -0.005030732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001046058 -0.000050681 0.004619149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001045033 0.000083168 0.004617055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000167328 -0.001381284 -0.011124370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000166679 0.001299107 -0.011133267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009300396 -0.003069487 0.006373837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009300612 0.003117028 0.006347237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009449733 -0.003367887 -0.003833436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009449004 0.003339690 -0.003856894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001343013 0.011899211 -0.009200501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001342335 -0.011964376 -0.009111439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002338667 -0.002794725 -0.002620236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004846529 -0.014409838 0.007606083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002341566 0.002772566 -0.002639706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004847969 0.014471403 0.007502453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006665902 -0.001518585 0.001695357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006662691 0.001529090 0.001683808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003590409 0.001432449 -0.001788466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003589982 -0.001447187 -0.001779740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001187550 0.001231541 0.005108495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001187312 -0.001193660 0.005118165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000548978 -0.000346596 -0.004375424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000549120 0.000313400 -0.004378180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003800833 -0.001040394 0.002475035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003802007 0.001059036 0.002467637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004104308 -0.001346359 -0.001894505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004103264 0.001332311 -0.001904472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004739257 -0.002406229 0.010500617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002123514 0.002752019 0.003295353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002130081 0.007881873 0.006314551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002125079 -0.002724758 0.003314063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002130099 -0.007835688 0.006371595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004740429 0.002487980 0.010480560</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.083777728</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015644842</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28267430207</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28277256761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098265537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28277164597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000921636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28277076996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000876008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28291317632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142406353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28290694002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006236299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28290221552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004724501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28292376071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021545192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28292447162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000710906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28292452891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28292453314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28292453335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28292453352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28292453358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-1260.28292453</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.254100040520e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.788554797728e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.849545005342e+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=      337466 IEndB=      337466 NGot=   939524096 MDV=   939308571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939308571 LenY=   939203154</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="324">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324</array>
                     <array dataType="xsd:string" dictRef="x:label" size="324">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="324">-18.781682 -18.781678 -18.749662 -18.749659 -14.041025 -14.041012 -9.987057 -9.987031 -9.972344 -9.972316 -9.955841 -9.955816 -9.941152 -9.941147 -9.933532 -9.933491 -9.920976 -9.920967 -9.910778 -9.910776 -9.910450 -9.910445 -9.909698 -9.909692 -9.909400 -9.909396 -9.907691 -9.907688 -0.962548 -0.956618 -0.938160 -0.933162 -0.874295 -0.872066 -0.782394 -0.781315 -0.753605 -0.716428 -0.701159 -0.682123 -0.677771 -0.677670 -0.649984 -0.642683 -0.626822 -0.603000 -0.597332 -0.555601 -0.550645 -0.550464 -0.542255 -0.539384 -0.516748 -0.499884 -0.473817 -0.471076 -0.466539 -0.461190 -0.447669 -0.446680 -0.424898 -0.424709 -0.414773 -0.409999 -0.409209 -0.402564 -0.396257 -0.394395 -0.384407 -0.382034 -0.380889 -0.376647 -0.375992 -0.370153 -0.367775 -0.363252 -0.362376 -0.359301 -0.342887 -0.337954 -0.325450 -0.323535 -0.317387 -0.310657 -0.308621 -0.303918 -0.302009 -0.293555 -0.282240 -0.276940 -0.247995 -0.246429 -0.229950 -0.229897 -0.224188 -0.223621 -0.210637 -0.208010 -0.194686 -0.166026 -0.124660 -0.044403 -0.043851 -0.041696 -0.040764 -0.013597 -0.008107 0.036984 0.039715 0.084371 0.084554 0.086813 0.091739 0.092237 0.095095 0.096672 0.102435 0.106071 0.115141 0.123480 0.126035 0.128554 0.130820 0.133861 0.137496 0.141514 0.144959 0.144965 0.148982 0.150826 0.155769 0.158137 0.164359 0.164784 0.173194 0.174655 0.180279 0.183295 0.199574 0.200180 0.206791 0.210035 0.216033 0.216040 0.223423 0.224369 0.233341 0.237731 0.244531 0.250066 0.255626 0.261457 0.265171 0.271110 0.273530 0.274657 0.278010 0.283408 0.285471 0.288075 0.296366 0.300175 0.304448 0.311291 0.318783 0.318819 0.321038 0.329241 0.334726 0.337873 0.341329 0.342015 0.349124 0.351246 0.351530 0.353063 0.364244 0.365388 0.369665 0.373092 0.380320 0.381876 0.388329 0.389486 0.397429 0.398584 0.406006 0.407009 0.412826 0.413074 0.416514 0.420266 0.430120 0.430313 0.431767 0.434967 0.442750 0.448501 0.449321 0.451669 0.458378 0.470466 0.482412 0.490037 0.490598 0.498352 0.502118 0.518274 0.530710 0.534451 0.543509 0.559256 0.565351 0.582970 0.589164 0.589272 0.602704 0.602921 0.615683 0.622435 0.629272 0.641000 0.649795 0.659567 0.664670 0.665394 0.693682 0.701820 0.720561 0.721639 0.738682 0.751760 0.758791 0.759314 0.792440 0.792773 0.812747 0.826509 0.830515 0.855716 0.866007 0.885465 0.892888 0.896311 0.898391 0.902637 0.912198 0.916484 0.918454 0.923272 0.924952 0.944845 0.949659 0.961131 0.984018 0.999333 1.011775 1.026794 1.027947 1.036009 1.040650 1.049158 1.058652 1.071591 1.072505 1.089091 1.093029 1.098292 1.113953 1.114860 1.131461 1.144708 1.163407 1.169017 1.173638 1.184206 1.185140 1.192167 1.208276 1.243978 1.250750 1.264766 1.283064 1.298527 1.312502 1.319133 1.352122 1.368299 1.463293 1.475291 1.485382 1.600170 1.706863 1.725875 1.749693 1.790728 22.252986 22.305294 22.309878 22.520160 22.526244 22.528737 22.533563 22.551214 22.551315 22.553010 22.599690 22.617017 22.620951 22.624575 22.654018 22.657034 22.682245 22.682274 22.712825 22.756374 22.771451 22.774306 31.498365 31.547527 41.543680 41.555156 41.562239 41.592709</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="324">29.117593 29.117752 29.117423 29.117646 22.044694 22.045168 15.953417 15.956168 15.952707 15.955614 15.953451 15.956252 15.956570 15.956592 15.958503 15.958501 15.955529 15.955530 15.955616 15.955628 15.955332 15.955322 15.956055 15.956052 15.956169 15.956175 15.954775 15.954775 2.372656 2.478089 2.509351 2.629960 2.035085 2.079726 1.508876 1.504728 1.652557 1.611063 1.598430 1.772758 1.606680 1.614606 1.743211 1.625275 1.604623 1.817576 1.679434 1.585242 1.428653 1.463921 1.550060 1.449992 1.617225 1.403541 1.560165 1.270165 1.587460 1.093462 1.749763 1.423533 1.302595 1.291359 1.445841 1.369260 1.330942 1.337268 1.256024 1.574232 1.307523 1.287263 1.279690 1.234355 1.218481 1.347390 1.366337 1.841500 1.309925 1.746137 1.419878 1.983239 1.181230 1.057763 1.243759 1.457677 1.498776 1.407407 1.375926 1.965791 1.987781 1.778689 2.009437 2.004641 1.133522 1.133178 1.422668 1.465117 2.221076 2.346737 1.928236 1.968492 2.003344 1.423856 1.411072 1.394254 1.407836 2.080402 1.893321 2.040225 2.058740 1.818940 1.774853 1.425232 1.189362 1.557945 1.457066 1.465860 1.581627 1.440452 1.477533 1.359703 1.276789 1.168664 1.244077 1.731774 1.526944 1.364266 1.284248 1.333420 1.239799 1.332950 1.253417 1.703517 1.590174 1.326023 1.344418 1.457382 1.230205 1.222190 1.345570 1.351669 1.570813 1.430311 1.447767 1.480731 1.628598 1.568643 1.281194 1.136423 1.544923 1.241404 2.157774 1.688499 1.507150 1.489801 1.607149 1.267191 1.619772 1.397959 1.543967 1.727868 1.477348 1.422597 1.955429 1.958640 1.614871 1.528100 1.968345 1.694858 1.725626 1.991216 1.967923 1.673801 1.794932 1.652488 2.089426 1.942597 1.728887 1.907225 1.854802 1.575950 1.643847 1.867121 1.625355 1.648393 1.936259 1.713358 1.878334 1.766786 2.133146 1.857936 2.419998 1.891932 1.881641 1.840832 2.086679 1.737672 1.687854 1.954528 2.683607 2.196362 1.963859 2.743318 2.143180 2.003427 2.005129 1.862450 1.970844 1.913315 2.664304 2.086156 2.208676 1.979413 2.334748 2.491973 2.287145 2.227265 1.975637 2.008506 2.579635 3.471478 2.910974 1.995031 2.196615 1.994755 2.076770 2.180379 2.626813 2.645516 2.897148 2.646198 2.526822 2.466971 2.161138 2.631476 2.676301 2.390943 2.285838 2.875250 2.516247 2.540082 2.889253 2.879052 2.564366 2.990404 2.796307 2.841947 2.865448 2.839108 2.752762 2.812997 2.828194 2.941467 2.764366 2.873932 2.944513 3.014889 2.968086 2.613917 2.937054 2.863997 2.868217 2.766154 2.776527 2.736657 2.758790 2.662215 2.898446 2.711315 2.715308 2.687503 2.727973 2.748696 2.556966 2.843875 2.814040 2.710942 2.727250 2.972623 2.740308 2.923145 2.792552 2.747233 2.796963 2.847387 2.749665 3.045321 2.865062 2.801439 3.373582 2.919750 3.218199 4.038027 5.112552 5.264219 5.335887 5.447486 57.417622 57.408806 57.409985 57.392409 57.410631 57.407214 57.394519 57.405993 57.405406 57.403927 57.416607 57.390393 57.398192 57.405852 57.386960 57.387572 57.395854 57.395900 57.402064 57.383401 57.381383 57.381612 80.071820 80.069574 105.843152 105.841844 105.843241 105.838336</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.254100040520D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14542.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 08:29:31 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.310413 -0.310414 -0.213567 -0.213568 -0.374692 -0.374675 0.213849 0.213840 0.103533 0.103515 -0.067689 -0.067669 -0.492354 -0.492394 0.424872 0.424897 -0.386625 -0.386638 -0.413128 -0.413130 -0.227941 -0.227942 -0.226209 -0.226211 -0.237403 -0.237403 -0.530514 -0.530507 0.212100 0.281975 0.212101 0.281986 0.350140 0.350137 0.248793 0.248796 0.242409 0.242413 0.232738 0.232739 0.231648 0.231649 0.234777 0.234777 0.204027 0.272821 0.226852 0.272819 0.226851 0.204030</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-14.04101 -9.98706 -9.98703 -9.97234 -9.97232 -9.95584 -9.95582 -9.94115 -9.94115 -9.93353 -9.93349 -9.92098 -9.92097 -9.91078 -9.91078 -9.91045 -9.91044 -9.90970 -9.90969 -9.90940 -9.90940 -9.90769 -9.90769 -0.96255 -0.95662 -0.93816 -0.93316 -0.87430 -0.87207 -0.78239 -0.78131 -0.75361 -0.71643 -0.70116 -0.68212 -0.67777 -0.67767 -0.64998 -0.64268 -0.62682 -0.60300 -0.59733 -0.55560 -0.55064 -0.55046 -0.54225 -0.53938 -0.51675 -0.49988 -0.47382 -0.47108 -0.46654 -0.46119 -0.44767 -0.44668 -0.42490 -0.42471 -0.41477 -0.41000 -0.40921 -0.40256 -0.39626 -0.39439 -0.38441 -0.38203 -0.38089 -0.37665 -0.37599 -0.37015 -0.36777 -0.36325 -0.36238 -0.35930 -0.34289 -0.33795 -0.32545 -0.32353 -0.31739 -0.31066 -0.30862 -0.30392 -0.30201 -0.29356 -0.28224 -0.27694 -0.24799 -0.24643 -0.22995 -0.22990 -0.22419 -0.22362 -0.21064 -0.20801 -0.19469 -0.16603</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.12466 -0.04440 -0.04385 -0.04170 -0.04076 -0.01360 -0.00811 0.03698 0.03972 0.08437 0.08455 0.08681 0.09174 0.09224 0.09509 0.09667 0.10244 0.10607 0.11514 0.12348 0.12604 0.12855 0.13082 0.13386 0.13750 0.14151 0.14496 0.14496 0.14898 0.15083 0.15577 0.15814 0.16436 0.16478 0.17319 0.17465 0.18028 0.18330 0.19957 0.20018 0.20679 0.21004 0.21603 0.21604 0.22342 0.22437 0.23334 0.23773 0.24453 0.25007 0.25563 0.26146 0.26517 0.27111 0.27353 0.27466 0.27801 0.28341 0.28547 0.28807 0.29637 0.30017 0.30445 0.31129 0.31878 0.31882 0.32104 0.32924 0.33473 0.33787 0.34133 0.34201 0.34912 0.35125 0.35153 0.35306 0.36424 0.36539 0.36966 0.37309 0.38032 0.38188 0.38833 0.38949 0.39743 0.39858 0.40601 0.40701 0.41283 0.41307 0.41651 0.42027 0.43012 0.43031 0.43177 0.43497 0.44275 0.44850 0.44932 0.45167 0.45838 0.47047 0.48241 0.49004 0.49060 0.49835 0.50212 0.51827 0.53071 0.53445 0.54351 0.55926 0.56535 0.58297 0.58916 0.58927 0.60270 0.60292 0.61568 0.62243 0.62927 0.64100 0.64980 0.65957 0.66467 0.66539 0.69368 0.70182 0.72056 0.72164 0.73868 0.75176 0.75879 0.75931 0.79244 0.79277 0.81275 0.82651 0.83052 0.85572 0.86601 0.88547 0.89289 0.89631 0.89839 0.90264 0.91220 0.91648 0.91845 0.92327 0.92495 0.94485 0.94966 0.96113 0.98402 0.99933 1.01178 1.02679 1.02795 1.03601 1.04065 1.04916 1.05865 1.07159 1.07250 1.08909 1.09303 1.09829 1.11395 1.11486 1.13146 1.14471 1.16341 1.16902 1.17364 1.18421 1.18514 1.19217 1.20828 1.24398 1.25075 1.26477 1.28306 1.29853 1.31250 1.31913 1.35212 1.36830 1.46329 1.47529 1.48538 1.60017 1.70686 1.72588 1.74969 1.79073 22.25299 22.30529 22.30988 22.52016 22.52624 22.52874 22.53356 22.55121 22.55132 22.55301 22.59969 22.61702 22.62095 22.62457 22.65402 22.65703 22.68224 22.68227 22.71282 22.75637 22.77145 22.77431 31.49836 31.54753 41.54368 41.55516 41.56224 41.59271</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="324">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               delimiter="|"
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                            dataType="xsd:double"
                            dictRef="x:d"
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                  </list>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.472E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.127E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.4069678,-16.7167193,2.3097514,5.0038406,-0.0134937,0.0897446</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H22N2O4)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0005238 0.0030419 0.8520598</array>
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               </module>
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                        y3="-1.2580955"
                        z3="0.83858179"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.66593592"
                        y3="1.29697027"
                        z3="0.78152476"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.66457834"
                        y3="-1.29075194"
                        z3="0.78903714"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.91464123"
                        y3="0.74602465"
                        z3="0.83337447"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.91631143"
                        y3="-0.7388469"
                        z3="0.84143931"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.9562035"
                        y3="0.42340208"
                        z3="-0.23379283"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.95666313"
                        y3="-0.42469321"
                        z3="-0.22942492"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.56900637"
                        y3="0.23080012"
                        z3="-1.58495828"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.5684467"
                        y3="-0.24792923"
                        z3="-1.58247544"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.3292341"
                        y3="0.34655197"
                        z3="0.10453866"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.32955936"
                        y3="-0.34005322"
                        z3="0.10754052"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.53887519"
                        y3="-0.02901988"
                        z3="-2.57730829"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.53720814"
                        y3="0.0039274"
                        z3="-2.57793249"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.30284406"
                        y3="0.09138631"
                        z3="-0.88851603"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.30210617"
                        y3="-0.0928231"
                        z3="-0.88858303"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.90984636"
                        y3="-0.0975581"
                        z3="-2.23287688"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.90811407"
                        y3="0.08025236"
                        z3="-2.23476466"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.175099"
                        y3="3.54071645"
                        z3="1.69562724"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.17428194"
                        y3="-3.52896472"
                        z3="1.7184353"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.39142195"
                        y3="0.70946248"
                        z3="1.83438588"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.50086802"
                        y3="1.75824519"
                        z3="0.69681393"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.39408878"
                        y3="-0.69392397"
                        z3="1.84161414"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.50258299"
                        y3="-1.75215384"
                        z3="0.7133531"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.99754219"
                        y3="-1.213829"
                        z3="0.75900316"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.99861092"
                        y3="1.22020609"
                        z3="0.75419233"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.50778929"
                        y3="0.28456382"
                        z3="-1.85485674"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.50730652"
                        y3="-0.30782111"
                        z3="-1.85140701"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.63911569"
                        y3="0.48532837"
                        z3="1.14813846"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.64021216"
                        y3="-0.46662867"
                        z3="1.15246366"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.2279761"
                        y3="-0.17629786"
                        z3="-3.61768138"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.22554102"
                        y3="0.13887449"
                        z3="-3.61974805"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.36194083"
                        y3="0.03476527"
                        z3="-0.61304472"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.36111847"
                        y3="-0.03009682"
                        z3="-0.6141167"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.66208631"
                        y3="-0.29918516"
                        z3="-3.00361881"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.65948929"
                        y3="0.2756151"
                        z3="-3.00796077"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.27896465"
                        y3="3.18202769"
                        z3="2.73840878"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.14717374"
                        y3="3.89120148"
                        z3="1.51352573"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.90409668"
                        y3="4.34140408"
                        z3="1.49620683"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.14622638"
                        y3="-3.8796135"
                        z3="1.5373222"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.90276111"
                        y3="-4.3314535"
                        z3="1.52444431"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.27740361"
                        y3="-3.16426509"
                        z3="2.75920624"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.2463999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H22N2O4/c1-27-21-17(23-13-15-9-5-3-6-10-15)20(26)22(28-2)18(19(21)25)24-14-16-11-7-4-8-12-16/h3-12,23-24H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,23,22,24,17,19,18,20,13,14,15,16,7,8,11,12,9,10,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s8s9;s4s7s10;s5;s6;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1;s2;s13;s13;s14;s14;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/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">000266183</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H22N2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.52232"
                        y3="2.46271"
                        z3="0.7381"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.52338"
                        y3="-2.45689"
                        z3="0.75495"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.36032"
                        y3="2.38267"
                        z3="0.71601"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.35876"
                        y3="-2.37692"
                        z3="0.72908"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.78568"
                        y3="-0.20032"
                        z3="0.80009"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.78699"
                        y3="0.20693"
                        z3="0.80176"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.44507"
                        y3="0.03349"
                        z3="0.82079"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.4464"
                        y3="-0.02703"
                        z3="0.82255"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.77318"
                        y3="1.26463"
                        z3="0.82987"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.77445"
                        y3="-1.2581"
                        z3="0.83858"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.66594"
                        y3="1.29697"
                        z3="0.78153"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.66458"
                        y3="-1.29075"
                        z3="0.78904"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.91464"
                        y3="0.74603"
                        z3="0.83337"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.91631"
                        y3="-0.73885"
                        z3="0.84144"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.9562"
                        y3="0.4234"
                        z3="-0.23379"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.95666"
                        y3="-0.42469"
                        z3="-0.22943"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.56901"
                        y3="0.2308"
                        z3="-1.58496"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.56845"
                        y3="-0.24793"
                        z3="-1.58248"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.32923"
                        y3="0.34655"
                        z3="0.10454"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.32956"
                        y3="-0.34005"
                        z3="0.10754"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.53887"
                        y3="-0.02902"
                        z3="-2.57731"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.53721"
                        y3="0.00393"
                        z3="-2.57793"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.30284"
                        y3="0.09139"
                        z3="-0.88852"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.30211"
                        y3="-0.09282"
                        z3="-0.88858"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.90985"
                        y3="-0.09756"
                        z3="-2.23288"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.90811"
                        y3="0.08025"
                        z3="-2.23476"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.1751"
                        y3="3.54072"
                        z3="1.69563"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.17428"
                        y3="-3.52897"
                        z3="1.71844"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.39142"
                        y3="0.70946"
                        z3="1.83439"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.50087"
                        y3="1.75825"
                        z3="0.69681"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.39409"
                        y3="-0.69392"
                        z3="1.84161"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.50258"
                        y3="-1.75215"
                        z3="0.71335"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.99754"
                        y3="-1.21383"
                        z3="0.7590"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.99861"
                        y3="1.22021"
                        z3="0.75419"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.50779"
                        y3="0.28456"
                        z3="-1.85486"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.50731"
                        y3="-0.30782"
                        z3="-1.85141"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.63912"
                        y3="0.48533"
                        z3="1.14814"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.64021"
                        y3="-0.46663"
                        z3="1.15246"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.22798"
                        y3="-0.1763"
                        z3="-3.61768"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.22554"
                        y3="0.13887"
                        z3="-3.61975"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.36194"
                        y3="0.03477"
                        z3="-0.61305"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.36112"
                        y3="-0.0301"
                        z3="-0.61412"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.66209"
                        y3="-0.29919"
                        z3="-3.00362"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.65949"
                        y3="0.27562"
                        z3="-3.00796"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.27897"
                        y3="3.18203"
                        z3="2.73841"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.14717"
                        y3="3.8912"
                        z3="1.51353"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.9041"
                        y3="4.3414"
                        z3="1.49621"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.14623"
                        y3="-3.87961"
                        z3="1.53732"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.90276"
                        y3="-4.33145"
                        z3="1.52444"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.2774"
                        y3="-3.16426"
                        z3="2.75921"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
               </bondArray>
               <formula concise="C22H22N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.2463999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H22N2O4/c1-27-21-17(23-13-15-9-5-3-6-10-15)20(26)22(28-2)18(19(21)25)24-14-16-11-7-4-8-12-16/h3-12,23-24H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,23,22,24,17,19,18,20,13,14,15,16,7,8,11,12,9,10,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s8s9;s4s7s10;s5;s6;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1;s2;s13;s13;s14;s14;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/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-19521.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=000266183-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">000266183</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000154 0.000041 0.094897 0.024525</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">-6.958315e-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">2424.6268463862</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">760</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.522318"
                                 y3="2.462705"
                                 z3="0.738096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.523376"
                                 y3="-2.45689"
                                 z3="0.754946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.360316"
                                 y3="2.382671"
                                 z3="0.716005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.358756"
                                 y3="-2.37692"
                                 z3="0.729083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.785676"
                                 y3="-0.200315"
                                 z3="0.800091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.786992"
                                 y3="0.206934"
                                 z3="0.801764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.445065"
                                 y3="0.033494"
                                 z3="0.820791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.446396"
                                 y3="-0.027027"
                                 z3="0.822548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.773181"
                                 y3="1.264627"
                                 z3="0.829866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.774449"
                                 y3="-1.258096"
                                 z3="0.838582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.665936"
                                 y3="1.29697"
                                 z3="0.781525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.664578"
                                 y3="-1.290752"
                                 z3="0.789037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.914641"
                                 y3="0.746025"
                                 z3="0.833374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.916311"
                                 y3="-0.738847"
                                 z3="0.841439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.956203"
                                 y3="0.423402"
                                 z3="-0.233793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.956663"
                                 y3="-0.424693"
                                 z3="-0.229425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.569006"
                                 y3="0.2308"
                                 z3="-1.584958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.568447"
                                 y3="-0.247929"
                                 z3="-1.582475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.329234"
                                 y3="0.346552"
                                 z3="0.104539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.329559"
                                 y3="-0.340053"
                                 z3="0.107541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.538875"
                                 y3="-0.02902"
                                 z3="-2.577308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.537208"
                                 y3="0.003927"
                                 z3="-2.577932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.302844"
                                 y3="0.091386"
                                 z3="-0.888516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.302106"
                                 y3="-0.092823"
                                 z3="-0.888583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.909846"
                                 y3="-0.097558"
                                 z3="-2.232877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.908114"
                                 y3="0.080252"
                                 z3="-2.234765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.175099"
                                 y3="3.540716"
                                 z3="1.695627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.174282"
                                 y3="-3.528965"
                                 z3="1.718435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.391422"
                                 y3="0.709462"
                                 z3="1.834386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.500868"
                                 y3="1.758245"
                                 z3="0.696814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.394089"
                                 y3="-0.693924"
                                 z3="1.841614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.502583"
                                 y3="-1.752154"
                                 z3="0.713353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.997542"
                                 y3="-1.213829"
                                 z3="0.759003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.998611"
                                 y3="1.220206"
                                 z3="0.754192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.507789"
                                 y3="0.284564"
                                 z3="-1.854857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.507307"
                                 y3="-0.307821"
                                 z3="-1.851407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.639116"
                                 y3="0.485328"
                                 z3="1.148138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.640212"
                                 y3="-0.466629"
                                 z3="1.152464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.227976"
                                 y3="-0.176298"
                                 z3="-3.617681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.225541"
                                 y3="0.138874"
                                 z3="-3.619748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.361941"
                                 y3="0.034765"
                                 z3="-0.613045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.361118"
                                 y3="-0.030097"
                                 z3="-0.614117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.662086"
                                 y3="-0.299185"
                                 z3="-3.003619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.659489"
                                 y3="0.275615"
                                 z3="-3.007961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.278965"
                                 y3="3.182028"
                                 z3="2.738409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.147174"
                                 y3="3.891201"
                                 z3="1.513526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.904097"
                                 y3="4.341404"
                                 z3="1.496207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.146226"
                                 y3="-3.879613"
                                 z3="1.537322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.902761"
                                 y3="-4.331453"
                                 z3="1.524444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.277404"
                                 y3="-3.164265"
                                 z3="2.759206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                        </bondArray>
                        <formula concise="C22H22N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.2463999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22N2O4/c1-27-21-17(23-13-15-9-5-3-6-10-15)20(26)22(28-2)18(19(21)25)24-14-16-11-7-4-8-12-16/h3-12,23-24H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,23,22,24,17,19,18,20,13,14,15,16,7,8,11,12,9,10,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s8s9;s4s7s10;s5;s6;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1;s2;s13;s13;s14;s14;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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15.112822 2.180650 14.594709 1.095702 10.527800 8.880966 12.994653 11.852304 5.926316 5.936320 11.400911 6.063813 11.226657 4.349555 14.891852 4.347297 12.909792 2.513381 16.201230 2.513212 15.332354 0.000000 2.139602 6.601866 3.419780 5.911485 4.179414 5.397572 3.690273 4.625597 2.752232 5.247909 3.341478 4.917650 4.063257 6.779576 5.474128 7.790990 6.182687 8.039084 6.362579 8.787273 7.530904 9.209996 7.680740 9.874943 8.196108 10.068850 1.107628 7.217769 4.076546 3.336483 6.928982 7.163114 5.118116 5.107203 5.870353 7.493588 6.207445 8.862352 8.202007 9.591431 8.444291 10.699924 9.264662 11.016531 0.000000 2.129064 6.607907 2.276890 6.432155 4.920486 4.763377 4.128717 4.285957 2.785349 5.274486 2.815494 5.257873 4.954649 6.196850 6.181061 6.907530 6.523169 6.996764 7.264134 7.863102 7.821349 8.010189 8.450563 8.782616 8.699395 8.851560 1.101195 7.539701 5.314137 4.057559 6.461740 6.768195 5.895357 4.196042 5.970558 6.504598 7.340217 8.074011 8.287845 8.324454 9.320772 9.607001 9.717913 9.719069 1.812240 0.000000 2.061552 7.649434 3.886096 6.783933 4.678565 6.291455 4.384631 5.546423 3.345077 6.241913 4.047767 5.810136 4.172336 7.753375 5.259182 8.530153 5.787260 8.510822 6.121880 9.572749 6.993264 9.528134 7.272965 10.493034 7.659502 10.475334 1.101048 8.453905 4.414992 3.140289 8.070996 8.183917 5.709615 5.859096 5.500855 7.880679 6.116443 9.810227 7.590102 9.729645 8.043621 11.355093 8.656670 11.326091 1.810527 1.813770 0.000000 6.606648 2.129036 6.431545 2.275150 4.762016 4.920829 4.284627 4.128409 5.273425 2.784826 5.257218 2.814167 6.195378 4.956027 6.905619 6.180467 6.991247 6.517538 7.864154 7.266799 8.004850 7.815362 8.783061 8.451711 8.849096 8.696683 7.538716 1.101206 6.460504 6.767067 5.318416 4.058342 4.194695 5.895553 6.496081 5.961380 8.077440 7.346321 8.316889 8.279073 9.609128 9.323729 9.716447 9.714661 7.303462 7.776387 8.472935 0.000000 7.649189 2.061564 6.784341 3.884622 6.290662 4.679860 5.545794 4.385090 6.241732 3.344999 5.810405 4.046964 7.752453 4.174649 8.529093 5.259767 8.506839 5.782214 9.574216 6.126616 9.524350 6.988148 10.494143 7.276099 10.474033 7.658221 8.454204 1.101045 8.069921 8.183434 4.420286 3.141669 5.858195 5.710963 7.874093 5.491862 9.813595 6.125249 9.723897 7.582045 11.357677 8.048943 11.324700 8.654923 8.249211 8.474337 9.471611 1.813764 0.000000 6.601979 2.139612 5.911856 3.419159 5.397384 4.180361 4.625468 3.690727 5.248079 2.752315 4.918103 3.341094 6.779124 4.065011 7.790202 5.474862 8.036090 6.179496 8.788290 6.366457 9.207052 7.527842 9.875515 7.683564 10.067604 8.195824 7.218223 1.107630 6.927961 7.163550 4.081456 3.336314 5.106875 5.119201 7.488796 5.864255 8.864895 6.214384 9.587106 8.196924 10.701535 8.448747 11.015140 9.264124 6.841848 7.304844 8.249375 1.812260 1.810535 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H22N2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.672412"
                                 y3="2.363258"
                                 z3="-0.698442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.673232"
                                 y3="-2.357477"
                                 z3="-0.715391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.209615"
                                 y3="2.462578"
                                 z3="-0.675473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.208305"
                                 y3="-2.45684"
                                 z3="-0.690406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.767756"
                                 y3="-0.373136"
                                 z3="-0.761395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.768816"
                                 y3="0.379761"
                                 z3="-0.761251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.444267"
                                 y3="-0.056433"
                                 z3="-0.781629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.445364"
                                 y3="0.062916"
                                 z3="-0.782501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.850216"
                                 y3="1.21409"
                                 z3="-0.790234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.851253"
                                 y3="-1.20754"
                                 z3="-0.799005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.584093"
                                 y3="1.335824"
                                 z3="-0.741439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.582975"
                                 y3="-1.329604"
                                 z3="-0.749914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.953358"
                                 y3="0.501198"
                                 z3="-0.794828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.954758"
                                 y3="-0.493976"
                                 z3="-0.800776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.973166"
                                 y3="0.114201"
                                 z3="0.271947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.973251"
                                 y3="-0.116002"
                                 z3="0.270477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.575145"
                                 y3="-0.05427"
                                 z3="1.623192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.574395"
                                 y3="0.035973"
                                 z3="1.623444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.338663"
                                 y3="-0.047779"
                                 z3="-0.066827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.338329"
                                 y3="0.053901"
                                 z3="-0.066044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.527281"
                                 y3="-0.374111"
                                 z3="2.615185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.52533"
                                 y3="0.347336"
                                 z3="2.619255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.294822"
                                 y3="-0.363207"
                                 z3="0.925871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.29333"
                                 y3="0.360882"
                                 z3="0.930434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.891237"
                                 y3="-0.527665"
                                 z3="2.270314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.888941"
                                 y3="0.508818"
                                 z3="2.27653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.392597"
                                 y3="3.460991"
                                 z3="-1.655636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.391746"
                                 y3="-3.448957"
                                 z3="-1.679217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.426647"
                                 y3="0.435297"
                                 z3="-1.795995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.603353"
                                 y3="1.537151"
                                 z3="-0.657924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.429116"
                                 y3="-0.419206"
                                 z3="-1.800793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.604787"
                                 y3="-1.531073"
                                 z3="-0.673034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.916218"
                                 y3="-1.39787"
                                 z3="-0.720588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.91702"
                                 y3="1.404217"
                                 z3="-0.713398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.519403"
                                 y3="0.0653"
                                 z3="1.893432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.518951"
                                 y3="-0.089833"
                                 z3="1.892034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.656263"
                                 y3="0.071706"
                                 z3="-1.110493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.65656"
                                 y3="-0.052876"
                                 z3="-1.110898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.208136"
                                 y3="-0.502017"
                                 z3="3.655623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.205567"
                                 y3="0.462406"
                                 z3="3.661003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.348269"
                                 y3="-0.485495"
                                 z3="0.650059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.346475"
                                 y3="0.489386"
                                 z3="0.65631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.629716"
                                 y3="-0.775845"
                                 z3="3.04078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.626488"
                                 y3="0.750335"
                                 z3="3.050001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.473654"
                                 y3="3.096781"
                                 z3="-2.698527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.388502"
                                 y3="3.874658"
                                 z3="-1.473142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.17002"
                                 y3="4.214765"
                                 z3="-1.456272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.387424"
                                 y3="-3.86288"
                                 z3="-1.498497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.168647"
                                 y3="-4.204651"
                                 z3="-1.48517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.472305"
                                 y3="-3.078311"
                                 z3="-2.719878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                        </bondArray>
                        <formula concise="C22H22N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.2463999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22N2O4/c1-27-21-17(23-13-15-9-5-3-6-10-15)20(26)22(28-2)18(19(21)25)24-14-16-11-7-4-8-12-16/h3-12,23-24H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,23,22,24,17,19,18,20,13,14,15,16,7,8,11,12,9,10,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s8s9;s4s7s10;s5;s6;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1;s2;s13;s13;s14;s14;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3391016 0.0700346 0.0679565</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= 22578 NPrTT= 116094 LenC2= 17428 LenP2D= 52442.</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= 324 RedAO= T EigKep= 9.20D-05 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 293 294 294 294 294 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.86859081738</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.96518725497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096596437585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.01709098552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051903730550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.56917681649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.447914169029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.25381934321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.684642526719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.27926094651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025441603300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28238417401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003123227505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28259216755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207993534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28264188678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049719231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28265263738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010750605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28265743793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004800552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28294990460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292466669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28296156013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011655530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28294213758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019422559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28296137897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019241397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28296278003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001401062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28296278854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28296279018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28296279068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28296279068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.28296279067</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">-1260.28296279</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.254099892614e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.788554698020e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.849544996229e+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=      338002 IEndB=      338002 NGot=   939524096 MDV=   939308035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939308035 LenY=   939202618</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523268 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= 630000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 1.80D+03 3.40D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.04D+03 5.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 1.65D+00 8.93D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 6.49D-04 1.48D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 1.03D-07 1.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 1.41D-11 2.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 4.62D-15 8.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 721 with 153 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 296.83 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">451.021 44.876 219.689 0.147 -0.196 219.791</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">923.083 288.503 540.660 0.820 -0.197 415.347</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">PT8271.799S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 09:04:13 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-18.78169 -18.78168 -18.74966 -18.74966 -14.04102 -14.04101 -9.98705 -9.98703 -9.97234 -9.97231 -9.95584 -9.95581 -9.94115 -9.94115 -9.93353 -9.93349 -9.92098 -9.92097 -9.91078 -9.91078 -9.91045 -9.91045 -9.90970 -9.90970 -9.90940 -9.90940 -9.90769 -9.90769 -0.96255 -0.95662 -0.93816 -0.93316 -0.87429 -0.87206 -0.78240 -0.78132 -0.75361 -0.71643 -0.70116 -0.68212 -0.67777 -0.67767 -0.64998 -0.64268 -0.62682 -0.60300 -0.59733 -0.55560 -0.55065 -0.55047 -0.54226 -0.53939 -0.51675 -0.49988 -0.47382 -0.47108 -0.46654 -0.46119 -0.44767 -0.44668 -0.42490 -0.42471 -0.41477 -0.41000 -0.40921 -0.40256 -0.39626 -0.39439 -0.38441 -0.38203 -0.38089 -0.37665 -0.37599 -0.37015 -0.36777 -0.36325 -0.36237 -0.35930 -0.34289 -0.33795 -0.32545 -0.32354 -0.31739 -0.31066 -0.30862 -0.30392 -0.30201 -0.29356 -0.28224 -0.27694 -0.24799 -0.24643 -0.22995 -0.22990 -0.22419 -0.22362 -0.21064 -0.20801 -0.19468 -0.16602</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.12466 -0.04440 -0.04385 -0.04170 -0.04077 -0.01359 -0.00810 0.03698 0.03972 0.08437 0.08455 0.08681 0.09174 0.09224 0.09510 0.09667 0.10244 0.10607 0.11514 0.12348 0.12604 0.12855 0.13082 0.13386 0.13750 0.14152 0.14496 0.14497 0.14899 0.15083 0.15577 0.15814 0.16436 0.16479 0.17320 0.17467 0.18028 0.18331 0.19957 0.20018 0.20680 0.21004 0.21603 0.21604 0.22342 0.22437 0.23335 0.23774 0.24453 0.25007 0.25563 0.26146 0.26518 0.27111 0.27353 0.27466 0.27802 0.28339 0.28547 0.28807 0.29637 0.30018 0.30445 0.31130 0.31878 0.31882 0.32103 0.32925 0.33474 0.33787 0.34134 0.34202 0.34912 0.35124 0.35154 0.35307 0.36425 0.36539 0.36968 0.37310 0.38032 0.38188 0.38833 0.38948 0.39746 0.39858 0.40597 0.40696 0.41283 0.41308 0.41650 0.42027 0.43011 0.43031 0.43178 0.43500 0.44278 0.44851 0.44933 0.45167 0.45837 0.47047 0.48241 0.49005 0.49060 0.49835 0.50215 0.51829 0.53071 0.53446 0.54350 0.55925 0.56536 0.58296 0.58917 0.58926 0.60270 0.60292 0.61569 0.62244 0.62929 0.64103 0.64980 0.65955 0.66465 0.66541 0.69369 0.70182 0.72055 0.72163 0.73869 0.75177 0.75878 0.75930 0.79244 0.79277 0.81275 0.82652 0.83050 0.85572 0.86601 0.88548 0.89290 0.89632 0.89838 0.90263 0.91219 0.91649 0.91846 0.92328 0.92497 0.94485 0.94966 0.96115 0.98402 0.99934 1.01178 1.02678 1.02793 1.03600 1.04064 1.04915 1.05866 1.07158 1.07250 1.08910 1.09304 1.09829 1.11396 1.11487 1.13147 1.14470 1.16341 1.16903 1.17365 1.18422 1.18514 1.19218 1.20827 1.24398 1.25075 1.26478 1.28307 1.29852 1.31251 1.31913 1.35211 1.36830 1.46330 1.47530 1.48539 1.60019 1.70686 1.72588 1.74970 1.79073 22.25299 22.30529 22.30988 22.52016 22.52624 22.52874 22.53356 22.55121 22.55131 22.55301 22.59969 22.61702 22.62095 22.62458 22.65402 22.65703 22.68224 22.68227 22.71283 22.75638 22.77145 22.77430 31.49837 31.54753 41.54368 41.55515 41.56224 41.59271</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.314873 -0.314804 -0.282865 -0.282888 -0.367878 -0.367666 0.216426 0.216253 0.114817 0.114831 -0.033864 -0.033917 -0.538269 -0.538665 0.476814 0.477122 -0.359845 -0.359634 -0.445314 -0.445360 -0.222472 -0.222502 -0.215471 -0.215440 -0.239833 -0.239816 -0.519851 -0.519923 0.221234 0.292164 0.221264 0.292007 0.345825 0.345779 0.246163 0.246093 0.230472 0.230466 0.228577 0.228571 0.227243 0.227244 0.230299 0.230303 0.205486 0.279250 0.225829 0.279317 0.225826 0.205475</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.314873 -0.314804 -0.282865 -0.282888 -0.022052 -0.021887 0.216426 0.216253 0.114817 0.114831 -0.033864 -0.033917 -0.024872 -0.025395 0.476814 0.477122 -0.113681 -0.113541 -0.214842 -0.214894 0.006105 0.006070 0.011771 0.011804 -0.009534 -0.009513 0.190714 0.190694</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.55221976e-04 3.20162558e-03 -8.51994022e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.51021120e+02 4.48760112e+01 2.19688805e+02 1.46788852e-01 -1.95739865e-01 2.19790982e+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">-0.0007 0.0002 0.0007 3.3333 4.9170 7.8814 14.6303 19.0562 25.1982</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="144">14.5274 18.5831 25.1286 26.7312 31.6574 33.6838 52.3434 72.0675 85.4501 88.3244 92.2467 143.2944 144.7926 159.1981 163.0113 185.6307 187.7371 191.3381 206.0773 239.4757 266.8810 272.0737 289.4767 295.3775 327.0900 330.5173 394.4824 403.6687 403.7556 405.7672 424.4603 432.5593 444.5944 448.0225 498.3606 498.4947 515.5579 530.1762 561.5694 613.2382 616.9943 617.1677 630.0231 648.6612 704.3301 704.4946 720.9816 748.5052 750.3275 788.4303 790.6247 808.5837 813.6287 831.9184 833.7295 837.1636 856.5831 857.1781 886.0140 913.0552 915.1278 943.9210 970.0053 979.1036 979.1784 989.5406 990.3216 992.0739 997.8565 999.0972 1025.8750 1026.5048 1054.7310 1058.5989 1084.8350 1088.0555 1094.3077 1098.5661 1109.5658 1110.0616 1158.8686 1159.4069 1172.8393 1172.8601 1187.5603 1187.7690 1212.0729 1212.9919 1241.0874 1243.7454 1251.8245 1263.6438 1305.9044 1309.7869 1322.7871 1328.9240 1353.8947 1359.2541 1386.2222 1387.0065 1423.3279 1423.7411 1442.5254 1443.0060 1449.4774 1449.6713 1473.7102 1477.6000 1482.5035 1485.3070 1488.0986 1488.9610 1492.2434 1493.9590 1544.8919 1556.9022 1595.4521 1595.6703 1615.1642 1615.2908 1621.8913 1627.2230 2968.7826 2969.1684 2971.7785 2972.6207 3067.8577 3068.3290 3085.6219 3085.7400 3115.3303 3115.4130 3125.3736 3125.4007 3127.7705 3127.7837 3136.3536 3136.3836 3147.7656 3147.8067 3164.3404 3164.4057 3330.4670 3336.4971</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">5.7010 5.6630 3.8348 3.9216 5.4745 4.7237 4.0520 5.0867 2.4172 2.7696 4.2873 3.4439 1.4598 1.4314 5.1723 4.0387 3.9365 4.1302 4.6939 3.9985 4.4031 5.7037 3.7844 3.3243 7.6824 5.6368 5.3342 2.8518 2.8287 3.6958 3.7873 7.9884 5.1026 5.4511 4.1442 4.1374 6.0767 7.3709 5.6842 5.0708 6.3917 6.3500 8.4550 6.0394 1.8643 1.8604 11.0768 1.9029 1.7917 3.4140 2.7115 4.5438 1.5201 2.5556 1.5121 7.0853 1.2503 1.2502 7.0816 1.3981 1.3834 2.8822 2.2373 1.3916 1.3971 4.8855 6.2310 3.3070 1.3358 1.5238 2.2602 2.2105 3.5241 3.9725 1.7798 1.8443 3.4446 3.0944 1.2654 1.3222 1.5055 1.4658 1.0541 1.0543 1.1106 1.1114 2.6966 2.7256 1.2968 1.2502 2.3567 2.7678 2.5060 4.9147 1.3963 1.6331 1.4068 1.5798 6.0310 5.3749 1.2230 1.2026 2.1548 2.1489 1.0758 1.0676 1.5123 1.4312 2.1005 2.2031 1.1805 1.1061 1.9090 1.4004 2.4690 2.9900 6.1741 6.1432 6.0393 6.0232 10.3620 10.4112 1.0632 1.0620 1.0394 1.0406 1.0930 1.0931 1.0967 1.0967 1.0874 1.0874 1.0861 1.0861 1.1054 1.1054 1.0913 1.0913 1.0962 1.0962 1.1016 1.1016 1.0745 1.0753</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0007 0.0012 0.0014 0.0017 0.0032 0.0032 0.0065 0.0156 0.0104 0.0127 0.0215 0.0417 0.0180 0.0214 0.0810 0.0820 0.0817 0.0891 0.1174 0.1351 0.1848 0.2488 0.1868 0.1709 0.4843 0.3628 0.4891 0.2738 0.2717 0.3585 0.4020 0.8806 0.5943 0.6447 0.6064 0.6058 0.9516 1.2207 1.0562 1.1235 1.4336 1.4250 1.9773 1.4972 0.5449 0.5440 3.3924 0.6281 0.5943 1.2504 0.9986 1.7503 0.5929 1.0421 0.6193 2.9257 0.5405 0.5412 3.2754 0.6867 0.6826 1.5130 1.2403 0.7860 0.7892 2.8186 3.6005 1.9176 0.7836 0.8961 1.4015 1.3724 2.3098 2.6229 1.2341 1.2864 2.4303 2.2003 0.9179 0.9599 1.1912 1.1609 0.8543 0.8545 0.9228 0.9238 2.3342 2.3628 1.1769 1.1394 2.1759 2.6039 2.5180 4.9676 1.4395 1.6993 1.5194 1.7197 6.8282 6.0922 1.4598 1.4362 2.6418 2.6364 1.3316 1.3218 1.9351 1.8411 2.7200 2.8636 1.5403 1.4449 2.5046 1.8416 3.4719 4.2701 9.2595 9.2158 9.2826 9.2593 16.0596 16.2423 5.5208 5.5162 5.4086 5.4175 6.0612 6.0633 6.1522 6.1526 6.2181 6.2184 6.2507 6.2508 6.3713 6.3714 6.3247 6.3249 6.3993 6.3995 6.4986 6.4989 7.0218 7.0526</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">0.0890 0.4971 0.0364 0.4478 0.4485 0.7318 0.0204 2.3297 3.6413 4.6713 2.1099 0.0522 0.0219 0.9220 0.0008 0.0698 4.9444 1.0346 2.4793 0.6804 2.3414 3.9347 15.7857 2.4795 4.1273 0.4194 11.1476 0.4472 3.4425 0.0064 36.8490 0.9024 1.4555 0.6843 28.3365 27.2782 20.0360 0.0969 9.4068 0.0646 0.1069 2.0592 6.7733 32.5163 7.1334 90.0118 3.8436 3.3435 91.9754 0.9436 2.2363 8.5793 115.0637 59.6155 11.2495 7.1279 7.4886 0.5286 12.8440 21.6133 2.2721 72.1974 10.7193 0.5581 0.3206 30.7607 0.3877 82.6276 0.0469 26.8440 23.6658 6.6289 31.0485 0.7616 0.5802 37.3391 106.2212 16.1754 19.6349 6.2318 2.2966 26.1792 0.1031 0.1409 8.2031 0.1679 2.5517 5.0403 3.1757 131.0124 2.9045 158.9193 3.6221 46.6923 1.2348 0.0386 67.8086 0.3670 45.3354 0.5409 3.3182 57.5130 76.0919 9.0746 65.9044 4.3632 545.9615 23.3775 257.6206 0.0347 28.0021 0.9056 0.0390 267.1808 6.6787 175.4657 4.8274 0.7517 23.9016 3.0082 460.9650 6.0802 23.0987 27.4388 84.7295 128.9020 33.1286 27.7053 48.6718 18.2021 7.9079 9.0883 2.6491 0.6862 16.2181 4.9556 11.2778 16.3592 59.2247 23.5269 30.4597 22.2821 0.2335 183.4087</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="50">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
