<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216805</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.61433"
                        y3="1.26501"
                        z3="2.35378"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.82812"
                        y3="0.09747"
                        z3="-0.94452"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.40974"
                        y3="-0.98161"
                        z3="-1.54623"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.10809"
                        y3="-1.50603"
                        z3="0.51013"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.60572"
                        y3="0.78225"
                        z3="2.84069"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.48519"
                        y3="1.45505"
                        z3="1.24053"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.10749"
                        y3="0.40127"
                        z3="0.7255"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.93156"
                        y3="1.63481"
                        z3="2.41424"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.92157"
                        y3="1.76653"
                        z3="0.97921"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.73022"
                        y3="0.48386"
                        z3="0.75915"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.36823"
                        y3="-0.2282"
                        z3="-0.51632"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.57137"
                        y3="0.94847"
                        z3="0.31635"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.36056"
                        y3="0.82136"
                        z3="1.01966"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.27116"
                        y3="-0.07575"
                        z3="1.34218"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.73693"
                        y3="-1.47902"
                        z3="-0.46746"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.67631"
                        y3="0.35075"
                        z3="-1.75695"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.74397"
                        y3="-0.23984"
                        z3="0.00989"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.96443"
                        y3="0.40343"
                        z3="1.74942"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.04224"
                        y3="-0.7211"
                        z3="-0.23866"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.1597"
                        y3="-0.37708"
                        z3="2.41013"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.88727"
                        y3="-1.04308"
                        z3="0.86095"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.43509"
                        y3="-0.85285"
                        z3="2.18565"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.41467"
                        y3="-2.14473"
                        z3="-1.65434"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.34862"
                        y3="-0.31783"
                        z3="-2.93912"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.71566"
                        y3="-1.56474"
                        z3="-2.89012"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.16247"
                        y3="-0.03364"
                        z3="-2.35983"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.62571"
                        y3="-0.30967"
                        z3="-1.98748"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.05089"
                        y3="-1.86235"
                        z3="1.56484"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.33519"
                        y3="2.34734"
                        z3="1.84548"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.97111"
                        y3="2.43493"
                        z3="0.08128"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.64147"
                        y3="-0.19391"
                        z3="1.63728"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.81562"
                        y3="0.75282"
                        z3="0.73753"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.81527"
                        y3="0.69224"
                        z3="-0.71006"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.51584"
                        y3="-1.95005"
                        z3="0.48929"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.19292"
                        y3="1.30798"
                        z3="-1.80727"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.09344"
                        y3="0.08943"
                        z3="-0.2499"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.80504"
                        y3="-0.22495"
                        z3="3.43982"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.08393"
                        y3="-1.08404"
                        z3="3.03025"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.93975"
                        y3="-3.12623"
                        z3="-1.61442"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.59957"
                        y3="0.12773"
                        z3="-3.9034"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.47286"
                        y3="-2.09009"
                        z3="-3.81485"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.45414"
                        y3="-1.06921"
                        z3="-2.58128"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.97165"
                        y3="0.66142"
                        z3="-2.60748"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.21814"
                        y3="0.24703"
                        z3="-2.83782"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.66175"
                        y3="-0.59495"
                        z3="-3.04609"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.53986"
                        y3="0.77032"
                        z3="-1.85825"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.49031"
                        y3="-0.71441"
                        z3="-1.4469"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.91035"
                        y3="-2.2105"
                        z3="0.97179"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.31051"
                        y3="-0.97967"
                        z3="2.15615"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.6464"
                        y3="-2.67436"
                        z3="2.17667"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
               </bondArray>
               <formula concise="C20H22N3O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.23109999999974</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H22N3O5/c1-25-16-10-9-15(18(26-2)19(16)27-3)20(24)21-17-13-23(22-28-17)12-11-14-7-5-4-6-8-14/h4-10,13,21H,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,25,23,24,15,16,20,22,10,9,12,11,14,21,13,17,19,18,7,8,6,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:50OOOOO1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s6;s9;s10;s6;s1s7s12;;s11;s11;s2s14;s5s7s14;s3s17;s14;s4s19;s20s21;s15;s16;s23s24;s2;s3;s4;s9;s9;s10;s10;s12;s15;s16;s7;s20;s22;s23;s24;s25;s26;s26;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-15088.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=000216805.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216805</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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 3 4 4 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 16 16 17 19 20 20 21 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">8 13 17 26 19 27 21 28 18 8 9 12 13 18 36 10 29 30 11 31 32 15 16 13 33 17 18 20 23 34 24 35 19 21 22 37 22 38 25 39 25 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.3695 1.4287 1.3651 1.4602 1.383 1.4577 1.352 1.4589 1.2096 1.3101 1.4928 1.3949 1.354 1.4824 1.0436 1.5322 1.122 1.1205 1.5049 1.1128 1.1184 1.402 1.4033 1.406 1.0857 1.4232 1.4502 1.4216 1.3985 1.0891 1.3971 1.0889 1.4067 1.4237 1.3796 1.0996 1.4126 1.0899 1.3979 1.0911 1.3992 1.0915 1.0909 1.0984 1.0951 1.095 1.097 1.0911 1.0971 1.1007 1.0937 1.0942</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">8 17 19 21 8 8 9 13 13 18 1 6 6 6 10 10 29 9 9 9 11 11 31 10 10 15 6 6 13 1 1 7 17 17 18 11 11 23 11 11 24 2 2 14 5 5 7 3 3 17 14 14 22 4 4 19 20 20 21 15 15 25 16 16 25 23 23 24 2 2 2 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 3 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 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">13 26 27 28 9 12 12 18 36 36 6 10 29 30 29 30 30 11 31 32 31 32 32 15 16 16 13 33 33 7 12 12 18 20 20 23 34 34 24 35 35 14 19 19 7 14 14 17 21 21 22 37 37 19 22 22 21 38 38 25 39 39 25 40 40 24 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">107.213 120.1236 114.9002 118.6598 122.3304 111.5028 126.1666 121.2458 118.2933 120.452 109.26 110.995 109.1215 107.8961 110.4682 111.1588 107.0758 113.0089 110.7595 108.2784 111.1881 109.3186 103.8347 120.0602 120.0837 119.8516 105.4011 124.3967 130.1688 117.6213 106.6229 135.7557 126.8945 118.111 114.9791 119.9269 120.5239 119.5326 119.9437 120.5099 119.5281 113.7736 125.4633 120.7606 114.1533 128.6145 117.2021 118.4725 121.9998 119.2548 121.9163 118.2004 119.8829 114.3935 125.3457 120.2542 119.666 119.8298 120.5033 120.2093 119.8323 119.9526 120.1934 119.8853 119.916 119.8739 120.1087 120.0096 109.9301 109.3545 101.6902 110.8914 112.4981 112.0756 101.5169 110.7806 109.7672 111.9811 110.7126 111.6433 101.0894 110.3137 110.2795 111.1747 110.8053 112.6036</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="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">13 8 8 26 26 17 17 17 27 27 19 19 19 28 28 21 21 21 9 12 8 8 8 12 12 12 8 8 9 9 18 18 36 36 13 13 36 36 6 6 6 29 29 29 30 30 30 9 9 31 31 32 32 10 10 16 16 10 10 15 15 6 6 33 33 18 18 20 20 17 17 20 20 17 17 18 18 11 11 34 34 11 11 35 35 2 2 14 14 3 3 17 17 14 14 37 37 4 4 19 19 15 15 39 39 16 16 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">8 13 13 17 17 26 26 26 19 19 27 27 27 21 21 28 28 28 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">6 7 12 14 19 42 43 44 17 21 45 46 47 19 22 48 49 50 1 1 10 29 30 10 29 30 13 33 13 33 1 12 1 12 5 14 5 14 11 31 32 11 31 32 11 31 32 15 16 15 16 15 16 23 34 23 34 24 35 24 35 1 7 1 7 2 19 2 19 5 7 5 7 22 37 22 37 25 39 25 39 25 40 25 40 3 21 3 21 4 22 4 22 21 38 21 38 20 38 20 38 24 41 24 41 23 41 23 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">-0.1079 -179.9261 0.0356 -179.2461 0.1935 57.1381 -64.8268 176.5231 125.6693 -60.3787 -175.5172 -56.4461 67.3036 179.8865 0.8222 178.9129 -63.3735 61.6359 179.9877 0.1416 -110.3972 11.573 127.5837 69.4255 -168.6044 -52.5936 -0.1151 177.9699 -179.954 -1.869 -0.1114 179.9411 -179.0318 1.0207 1.2985 179.4773 -179.8043 -1.6255 -68.0051 57.5089 170.7446 170.8134 -63.6726 49.5631 52.0923 177.6063 -69.158 112.7796 -67.9914 -12.5032 166.7258 -126.5604 52.6685 179.3182 0.8059 0.0875 -178.4249 -179.4841 -1.0476 -0.2536 178.183 0.0439 179.9954 -177.8881 2.0633 -0.3553 -179.8241 -178.8528 1.6784 -165.3409 16.7859 13.1971 -164.6761 -1.8423 178.3781 179.4832 -0.2964 0.2318 -178.8933 178.759 -0.3661 0.1012 179.2586 -178.3507 0.8067 -5.3947 -179.5164 174.0085 -0.1133 5.605 -175.2786 179.5111 -1.3725 0.398 -179.2754 -179.8261 0.5006 -179.7475 -0.0763 1.2391 -179.0897 -0.3844 -179.3692 178.7396 -0.2451 0.2174 179.2032 -178.9397 0.0461</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">257</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= 17208 LenP2D= 51903.</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= 3.17D-04 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 22 out of a maximum of 257</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">0.00275 0.00293 0.00407 0.00541 0.00874 0.00904 0.00941 0.01229 0.01252 0.01334 0.01507 0.01600 0.01691 0.01724 0.01759 0.01870 0.01932 0.01945 0.01959 0.02017 0.02061 0.02067 0.02082 0.02092 0.02100 0.02104 0.02108 0.02113 0.02115 0.02125 0.02148 0.02169 0.02319 0.02629 0.02873 0.03953 0.04089 0.04739 0.05105 0.05299 0.05524 0.09299 0.09486 0.09971 0.10073 0.10221 0.10646 0.10684 0.10717 0.12720 0.12969 0.14606 0.15273 0.15939 0.15980 0.15995 0.15997 0.15997 0.15998 0.15999 0.16000 0.16001 0.16009 0.16018 0.16027 0.16049 0.16070 0.16253 0.16750 0.19021 0.21835 0.21997 0.22017 0.22315 0.22657 0.23105 0.23572 0.24071 0.24375 0.24572 0.24825 0.24930 0.24954 0.25005 0.25090 0.25531 0.25855 0.27653 0.28599 0.30299 0.31404 0.31595 0.31713 0.31969 0.32281 0.32836 0.33563 0.33609 0.33729 0.33801 0.34022 0.34112 0.34228 0.34262 0.34300 0.34378 0.34615 0.34646 0.34688 0.34708 0.34866 0.34921 0.34940 0.35297 0.35392 0.36250 0.36542 0.36982 0.37375 0.38530 0.38903 0.39838 0.40502 0.41430 0.41669 0.41705 0.42211 0.42860 0.44273 0.45156 0.45355 0.45729 0.45904 0.46321 0.46805 0.48150 0.49056 0.53554 0.53871 0.58507 0.58789 0.71150 0.95345 1.00552</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.93835719D-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">0.00189441 0.00000136 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000092 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="247">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</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">0.000187 0.000031 0.008790 0.001894</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">-4.863628e-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 3 4 4 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 16 16 17 19 20 20 21 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">8 13 17 26 19 27 21 28 18 8 9 12 13 18 36 10 29 30 11 31 32 15 16 13 33 17 18 20 23 34 24 35 19 21 22 37 22 38 25 39 25 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4525 1.4111 1.4163 1.4874 1.3969 1.4873 1.385 1.4771 1.2569 1.3595 1.4918 1.3736 1.3471 1.4508 1.0599 1.5536 1.1022 1.1026 1.5228 1.1046 1.107 1.4181 1.4208 1.4107 1.0844 1.4364 1.4832 1.4196 1.4149 1.0969 1.4128 1.0981 1.418 1.4357 1.3987 1.0941 1.4182 1.0923 1.4136 1.0951 1.4161 1.0952 1.095 1.097 1.1037 1.1018 1.0998 1.1065 1.0992 1.0985 1.1048 1.1046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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</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">8 17 19 21 8 8 9 13 13 18 1 6 6 6 10 10 29 9 9 9 11 11 31 10 10 15 6 6 13 1 1 7 17 17 18 11 11 23 11 11 24 2 2 14 5 5 7 3 3 17 14 14 22 4 4 19 20 20 21 15 15 25 16 16 25 23 23 24 2 2 2 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 3 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 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">13 26 27 28 9 12 12 18 36 36 6 10 29 30 29 30 30 11 31 32 31 32 32 15 16 16 13 33 33 7 12 12 18 20 20 23 34 34 24 35 35 14 19 19 7 14 14 17 21 21 22 37 37 19 22 22 21 38 38 25 39 39 25 40 40 24 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">109.0547 121.405 119.199 118.6912 117.3238 114.8599 127.7691 126.1214 121.3535 112.5249 103.0706 112.1502 106.0978 107.0167 111.1322 111.2146 108.997 113.8681 109.0296 105.1902 110.9784 110.6328 106.7567 120.5942 120.5444 118.8575 105.7874 123.0343 131.1595 122.1225 107.2268 130.6505 126.16 118.1897 115.6463 120.642 119.7435 119.6026 120.6089 120.0438 119.3196 116.9125 121.897 121.118 120.3807 125.111 114.4981 117.7277 123.2077 118.7097 121.7127 117.4885 120.7979 115.5155 124.0654 120.392 119.8173 119.6266 120.5336 120.0868 119.833 120.076 120.0967 119.8811 120.0097 119.7062 120.1732 120.1097 109.6601 110.1475 104.7499 110.6449 111.3489 110.1369 104.5061 110.3291 110.5621 110.2862 110.7209 110.3044 104.6791 110.8505 110.6149 110.0001 109.9812 110.5656</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">13 8 8 26 26 17 17 17 27 27 19 19 19 28 28 21 21 21 9 12 8 8 8 12 12 12 8 8 9 9 18 18 36 36 13 13 36 36 6 6 6 29 29 29 30 30 30 9 9 31 31 32 32 10 10 16 16 10 10 15 15 6 6 33 33 18 18 20 20 17 17 20 20 17 17 18 18 11 11 34 34 11 11 35 35 2 2 14 14 3 3 17 17 14 14 37 37 4 4 19 19 15 15 39 39 16 16 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">8 13 13 17 17 26 26 26 19 19 27 27 27 21 21 28 28 28 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">6 7 12 14 19 42 43 44 17 21 45 46 47 19 22 48 49 50 1 1 10 29 30 10 29 30 13 33 13 33 1 12 1 12 5 14 5 14 11 31 32 11 31 32 11 31 32 15 16 15 16 15 16 23 34 23 34 24 35 24 35 1 7 1 7 2 19 2 19 5 7 5 7 22 37 22 37 25 39 25 39 25 40 25 40 3 21 3 21 4 22 4 22 21 38 21 38 20 38 20 38 24 41 24 41 23 41 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">0.0586 179.6888 -0.1835 145.7023 -37.3619 80.0851 -41.9123 -160.3233 133.062 -53.8759 -174.3235 -55.7835 66.5073 -176.3893 1.7174 178.1326 -63.3054 59.7115 177.7941 0.0964 -106.4325 15.0752 131.3476 70.9246 -167.5676 -51.2952 -0.2113 178.3723 -177.6236 0.96 3.3483 -176.8125 -176.5097 3.3295 -0.8174 178.0791 179.0514 -2.0522 -62.705 61.8182 176.0018 178.7207 -56.756 57.4276 57.0936 -178.3831 -64.1996 113.1036 -66.1713 -10.3677 170.3574 -128.6821 52.0429 -179.1939 2.0646 0.0931 -178.6483 178.9724 -2.9568 -0.315 177.7558 0.2322 -179.6253 -178.1906 1.9519 0.0967 -176.8646 179.3426 2.3813 -176.9334 4.2304 3.8039 -175.0323 -0.985 179.3481 178.3396 -1.3273 0.3128 -178.9472 179.0561 -0.204 0.1316 178.8462 -177.9531 0.7616 -4.9098 -178.2927 171.8985 -1.4845 4.3556 -173.8261 177.3533 -0.8284 -1.2819 -179.5681 178.374 0.0879 -175.8121 2.4582 2.207 -179.5227 -0.4973 -179.296 178.7609 -0.0377 0.2769 179.0763 -178.4361</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.614331"
                                 y3="1.265014"
                                 z3="2.353784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.828121"
                                 y3="0.097467"
                                 z3="-0.944523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.409738"
                                 y3="-0.981611"
                                 z3="-1.546225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.108087"
                                 y3="-1.506028"
                                 z3="0.510125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.605717"
                                 y3="0.782251"
                                 z3="2.840685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.485189"
                                 y3="1.455052"
                                 z3="1.240529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.107493"
                                 y3="0.401274"
                                 z3="0.725499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.931561"
                                 y3="1.634808"
                                 z3="2.414241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.921571"
                                 y3="1.766533"
                                 z3="0.979207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.730215"
                                 y3="0.483855"
                                 z3="0.759148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.368233"
                                 y3="-0.2282"
                                 z3="-0.516319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.571374"
                                 y3="0.948469"
                                 z3="0.31635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.360561"
                                 y3="0.821357"
                                 z3="1.019664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.271162"
                                 y3="-0.075751"
                                 z3="1.34218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.736925"
                                 y3="-1.479023"
                                 z3="-0.46746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.676312"
                                 y3="0.350746"
                                 z3="-1.756945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.743973"
                                 y3="-0.239842"
                                 z3="0.009894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.964433"
                                 y3="0.403431"
                                 z3="1.749423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.042238"
                                 y3="-0.7211"
                                 z3="-0.238658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.159695"
                                 y3="-0.377077"
                                 z3="2.410132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.887274"
                                 y3="-1.043082"
                                 z3="0.860946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.435088"
                                 y3="-0.852847"
                                 z3="2.185651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.414672"
                                 y3="-2.144726"
                                 z3="-1.654341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.34862"
                                 y3="-0.317834"
                                 z3="-2.939124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.715662"
                                 y3="-1.564744"
                                 z3="-2.890121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.162473"
                                 y3="-0.033644"
                                 z3="-2.359826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.625711"
                                 y3="-0.30967"
                                 z3="-1.987478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.050895"
                                 y3="-1.862354"
                                 z3="1.564839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.335193"
                                 y3="2.347337"
                                 z3="1.845476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.971112"
                                 y3="2.434929"
                                 z3="0.081282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.641465"
                                 y3="-0.193906"
                                 z3="1.637278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.815615"
                                 y3="0.752823"
                                 z3="0.737525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.815266"
                                 y3="0.692236"
                                 z3="-0.710056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.515843"
                                 y3="-1.950048"
                                 z3="0.489287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.192925"
                                 y3="1.307978"
                                 z3="-1.807268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.093437"
                                 y3="0.089428"
                                 z3="-0.249896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.805038"
                                 y3="-0.224947"
                                 z3="3.439816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.083931"
                                 y3="-1.084041"
                                 z3="3.030248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.93975"
                                 y3="-3.126232"
                                 z3="-1.614423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.599566"
                                 y3="0.127733"
                                 z3="-3.9034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.472862"
                                 y3="-2.090093"
                                 z3="-3.814854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.454138"
                                 y3="-1.069211"
                                 z3="-2.581276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.971645"
                                 y3="0.661419"
                                 z3="-2.607482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.218144"
                                 y3="0.247032"
                                 z3="-2.837815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.661754"
                                 y3="-0.594946"
                                 z3="-3.046087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.539856"
                                 y3="0.770319"
                                 z3="-1.85825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.490312"
                                 y3="-0.714407"
                                 z3="-1.446897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.910348"
                                 y3="-2.210497"
                                 z3="0.971792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.310513"
                                 y3="-0.979673"
                                 z3="2.156151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.646396"
                                 y3="-2.674357"
                                 z3="2.176671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                        </bondArray>
                        <formula concise="C20H22N3O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.23109999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N3O5/c1-25-16-10-9-15(18(26-2)19(16)27-3)20(24)21-17-13-23(22-28-17)12-11-14-7-5-4-6-8-14/h4-10,13,21H,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,25,23,24,15,16,20,22,10,9,12,11,14,21,13,17,19,18,7,8,6,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:50OOOOO1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s6;s9;s10;s6;s1s7s12;;s11;s11;s2s14;s5s7s14;s3s17;s14;s4s19;s20s21;s15;s16;s23s24;s2;s3;s4;s9;s9;s10;s10;s12;s15;s16;s7;s20;s22;s23;s24;s25;s26;s26;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">0.3434975 0.0731210 0.0641642</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">1.13276 0.85861 1.00243 0.90812 1.00780 1.18903 1.13073 0.21593 0.38468 0.27083 1.13219 0.85952 0.93154 0.89557 1.17610 1.29735 1.00089 0.40547 0.47400 0.17342 1.13228 0.85943 0.93779 0.91298 1.14499 1.25008 1.05719 0.29895 0.44196 0.26472 1.13226 0.85939 0.94283 0.88985 1.02848 1.24969 1.17990 0.19349 0.42739 0.35208 1.13245 0.85916 0.97625 0.84600 1.28236 1.02213 1.10541 0.37456 0.33179 0.22442 1.15941 0.83075 0.87056 0.63839 1.03522 1.03685 0.96201 0.11708 0.34420 0.01762 1.15921 0.83098 0.83250 0.75081 0.95171 1.11539 1.03761 0.10526 0.40866 0.25062 1.16040 0.82953 0.95795 0.87196 0.77271 0.94251 1.00006 0.02952 0.22184 0.13557 1.17436 0.81419 0.74127 0.66203 0.70006 0.93384 0.98705 0.03046 0.10526 0.22202 1.17422 0.81418 0.72109 0.70493 0.90913 0.86936 0.91424 0.18775 0.11353 0.15124 1.17434 0.81398 0.75348 0.37057 0.80847 0.89770 0.90384 0.14476 -0.12592 -0.19321 1.17420 0.81422 0.75112 0.52125 0.82164 0.87752 0.94402 0.03408 0.20066 0.16550 1.17443 0.81411 0.78961 0.27973 0.93227 0.83755 0.75964 -0.09011 0.14432 -0.02108 1.17416 0.81388 0.73944 0.47285 0.88815 0.87301 0.91238 -0.00454 0.22726 -0.22098 1.17436 0.81400 0.75248 0.53412 0.79521 0.89036 0.94465 0.21634 0.10338 0.19283 1.17434 0.81404 0.75037 0.53832 0.80555 0.90850 0.92229 0.23045 0.23049 0.01297 1.17436 0.81373 0.76983 0.32513 0.87783 0.83152 0.85241 0.06975 0.16645 -0.07098 1.17452 0.81378 0.79586 0.24094 0.88969 0.78572 0.83043 0.04822 0.14766 0.09331 1.17425 0.81392 0.75642 0.30879 0.91542 0.88404 0.79624 0.05590 0.20554 0.00195 1.17437 0.81394 0.75237 0.58630 0.90255 0.75890 0.95292 0.08273 0.18089 0.13967 1.17440 0.81384 0.77940 0.29086 0.79365 0.79812 0.96224 -0.01639 0.16211 -0.04374 1.17424 0.81406 0.74292 0.54477 0.92555 0.83062 0.91244 0.09905 0.24048 0.07233 1.17440 0.81411 0.75687 0.52092 0.78727 0.91162 0.91955 0.22237 0.17302 -0.04713 1.17440 0.81411 0.75723 0.52613 0.78075 0.88995 0.94665 0.18964 0.03019 0.12097 1.17440 0.81413 0.75684 0.53418 0.78291 0.89021 0.94415 0.18628 0.05837 0.09486 1.17437 0.81418 0.75548 0.68797 0.97819 0.99740 0.65527 0.17030 0.20450 0.04878 1.17434 0.81425 0.75070 0.68944 0.78198 0.91387 0.95028 0.10406 0.15950 0.19508 1.17434 0.81424 0.75326 0.69530 0.83732 0.96403 0.84389 0.14265 0.17260 0.13282 0.49701 0.22253 0.50081 0.23203 0.50649 0.23968 0.50040 0.23377 0.49524 0.15597 0.51840 0.22304 0.51855 0.23171 0.45745 0.15296 0.50685 0.21462 0.51357 0.22149 0.51602 0.23344 0.51552 0.23386 0.51531 0.23122 0.50837 0.21973 0.51593 0.23849 0.51847 0.26924 0.51485 0.24303 0.51844 0.26423 0.50917 0.21137 0.51064 0.23062 0.51437 0.24452 0.51392 0.24098</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1880 0.6310 -2.0018</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0320</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-28.7225 -150.4601 -144.5617</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-25.4108 10.1589 -6.9727</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">79.1922 -42.5453 -36.6469 -25.4108 10.1589 -6.9727</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">213.2933 60.4991 -152.7110 -19.4272 32.2718 64.3712 38.6118 -12.0699 -26.8214 -47.6191</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12021.8335 -1239.8948 -2890.9661 -505.5835 -275.8468 728.5912 -298.7651 -459.2510 -352.5931 -2708.7031 -2683.8890 -705.1890 -324.2139 -167.8718 221.2810</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.848528"
                                 y3="1.340416"
                                 z3="2.635785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.477896"
                                 y3="0.008528"
                                 z3="-0.774157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.9287"
                                 y3="-1.122593"
                                 z3="-1.585089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.933355"
                                 y3="-1.611104"
                                 z3="0.307693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.681788"
                                 y3="0.67493"
                                 z3="3.305166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.554637"
                                 y3="1.537462"
                                 z3="1.256863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.138191"
                                 y3="0.59745"
                                 z3="1.102744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.2528"
                                 y3="1.705987"
                                 z3="2.571657">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.965909"
                                 y3="1.78443"
                                 z3="0.841149">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.725206"
                                 y3="0.464586"
                                 z3="0.532687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.140915"
                                 y3="-0.324883"
                                 z3="-0.631062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.510634"
                                 y3="1.105994"
                                 z3="0.475404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.407404"
                                 y3="0.978081"
                                 z3="1.345264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.205184"
                                 y3="-0.036665"
                                 z3="1.545278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.530575"
                                 y3="-1.586246"
                                 z3="-0.41336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.184406"
                                 y3="0.197024"
                                 z3="-1.951766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.510235"
                                 y3="-0.255565"
                                 z3="0.158835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.910716"
                                 y3="0.437848"
                                 z3="2.092239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.767224"
                                 y3="-0.775385"
                                 z3="-0.241743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.215835"
                                 y3="-0.30646"
                                 z3="2.505011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.751753"
                                 y3="-1.052376"
                                 z3="0.765802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.473188"
                                 y3="-0.792342"
                                 z3="2.131878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.972276"
                                 y3="-2.31291"
                                 z3="-1.491442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.623514"
                                 y3="-0.524473"
                                 z3="-3.029221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.012751"
                                 y3="-1.781438"
                                 z3="-2.800695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.775699"
                                 y3="0.551191"
                                 z3="-2.126626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.148992"
                                 y3="-0.675704"
                                 z3="-2.308365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.963008"
                                 y3="-1.999276"
                                 z3="1.293018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.438938"
                                 y3="2.32963"
                                 z3="1.674151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.931376"
                                 y3="2.441059"
                                 z3="-0.043917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.763564"
                                 y3="-0.151388"
                                 z3="1.448767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.765182"
                                 y3="0.773072"
                                 z3="0.311724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.610352"
                                 y3="0.903892"
                                 z3="-0.585331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.508661"
                                 y3="-2.013106"
                                 z3="0.596873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.684716"
                                 y3="1.154535"
                                 z3="-2.148319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.194236"
                                 y3="0.380401"
                                 z3="0.120052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.974783"
                                 y3="-0.125365"
                                 z3="3.556744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.223392"
                                 y3="-0.994946"
                                 z3="2.899563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.519535"
                                 y3="-3.293571"
                                 z3="-1.310979">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.680425"
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                                 z3="-4.045319">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.591402"
                                 y3="-2.347732"
                                 z3="-3.637816">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.107655"
                                 y3="-0.260895"
                                 z3="-2.785282">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.547144"
                                 y3="1.337596"
                                 z3="-2.059296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.822704"
                                 y3="0.983267"
                                 z3="-2.471597">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.980048"
                                 y3="-0.984137"
                                 z3="-3.350464">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.251838"
                                 y3="0.424224"
                                 z3="-2.245697">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.042663"
                                 y3="-1.166365"
                                 z3="-1.897577">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.770703"
                                 y3="-2.439651"
                                 z3="0.692769">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a49"
                                 x3="7.337381"
                                 y3="-1.115115"
                                 z3="1.839625">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.563578"
                                 y3="-2.750545"
                                 z3="1.997476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C20H22N3O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.23109999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N3O5/c1-25-16-10-9-15(18(26-2)19(16)27-3)20(24)21-17-13-23(22-28-17)12-11-14-7-5-4-6-8-14/h4-10,13,21H,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,25,23,24,15,16,20,22,10,9,12,11,14,21,13,17,19,18,7,8,6,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:50OOOOO1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s6;s9;s10;s6;s1s7s12;;s11;s11;s2s14;s5s7s14;s3s17;s14;s4s19;s20s21;s15;s16;s23s24;s2;s3;s4;s9;s9;s10;s10;s12;s15;s16;s7;s20;s22;s23;s24;s25;s26;s26;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 4.946385 0.000000 7.566938 2.818419 0.000000 8.642290 4.862584 2.799984 0.000000 2.700637 4.209365 6.139066 6.464499 0.000000 2.202513 5.638180 8.435219 10.041732 4.784016 0.000000 2.414014 2.545844 5.169391 6.509492 2.351390 3.546756 0.000000 1.452493 6.037825 8.766604 10.025671 4.133050 1.359482 3.617644 0.000000 3.624353 6.876457 9.667031 11.428394 6.260899 1.491811 4.978374 2.436299 0.000000 4.496525 7.334883 10.010095 11.844034 6.984301 2.527224 5.617593 3.436752 1.553599 0.000000 4.928014 6.628748 9.154475 11.188167 7.099111 3.090124 5.374386 4.236368 2.578223 1.522816 0.000000 2.271692 4.321366 7.118796 8.871961 4.287764 1.373603 2.506123 2.303276 2.573406 3.278438 3.192186 0.000000 1.411142 3.709034 6.440016 7.852845 2.880598 2.220660 1.347070 2.332247 3.683380 4.423502 4.420710 1.410720 0.000000 4.417934 2.431207 3.734829 4.231989 2.433991 5.978010 2.467660 5.820643 7.432144 8.010473 7.667118 4.968827 3.757727 0.000000 5.005599 6.226974 8.552618 10.488774 6.790368 3.674187 5.134213 4.624050 3.622812 2.555006 1.418078 3.481124 4.407123 7.183866 0.000000 5.786282 6.768202 9.215451 11.488215 7.891512 3.840341 5.912246 5.144844 3.219933 2.556670 1.420753 3.723767 5.074071 8.178629 2.444225 0.000000 5.261297 1.416313 2.409368 3.684752 3.756120 6.418978 2.938156 6.548433 7.779451 8.275317 7.692128 5.211831 4.275207 1.436383 7.188264 7.991681 0.000000 2.953557 2.953343 5.006591 5.710491 1.256904 4.674012 1.450787 4.378686 6.157372 6.816772 6.679848 3.842683 2.494696 1.483232 6.323183 7.318640 2.603331 0.000000 6.655332 2.477701 1.396857 2.385882 4.919745 7.823345 4.352538 7.959470 9.164765 9.604347 8.928015 6.592828 5.689464 2.485783 8.339090 9.165229 1.417990 3.883174 0.000000 5.327013 3.724593 4.231214 3.730311 2.832802 7.127216 3.746051 6.774778 8.607043 9.188404 8.925836 6.237529 4.936537 1.419609 8.376253 9.522625 2.450511 2.457223 2.840524 0.000000 7.265397 3.770295 2.491793 1.385000 5.098683 8.714615 5.171751 8.656936 10.123541 10.588776 10.017252 7.581896 6.511048 2.850309 9.372143 10.376580 2.455141 4.328252 1.435676 2.437270 0.000000 6.690790 4.249495 3.771124 2.475906 4.231337 8.404738 4.924983 8.131787 9.869260 10.399256 10.014156 7.424376 6.191488 2.461501 9.390223 10.532052 2.834469 3.769104 2.476438 1.398659 1.418231 0.000000 5.906869 5.967240 7.990686 10.092123 7.320857 4.748995 5.468108 5.760030 4.818347 3.858022 2.461345 4.206398 5.045402 7.250102 1.414919 2.825053 6.998502 6.652297 7.989092 8.465602 9.099054 9.314851 0.000000 6.578044 6.526608 8.693885 11.124893 8.349207 4.874893 6.200804 6.182527 4.519738 3.857350 2.461444 4.405120 5.633573 8.233779 2.824664 1.412822 7.818337 7.601521 8.845195 9.598471 10.128006 10.462251 2.446912 0.000000 6.632130 6.120297 8.060919 10.421906 8.084181 5.262009 5.992341 6.449947 5.185262 4.369045 2.846333 4.618056 5.620654 7.784243 2.450634 2.451074 7.323691 7.287425 8.251569 9.087273 9.490414 9.865077 1.413593 1.416057 0.000000 6.036427 1.487394 2.780329 5.280865 5.542230 6.390086 3.754190 6.978053 7.468456 7.958832 7.130481 5.044900 4.729524 3.743382 6.875537 6.971303 2.532534 4.308116 3.046106 4.925609 4.449097 5.216933 6.453352 6.551462 6.277075 0.000000 8.801968 4.037191 1.487263 2.886859 7.300127 9.662407 6.419571 10.003858 10.875795 11.296903 10.431616 8.342283 7.685723 4.891313 9.905259 10.376316 3.636844 6.210338 2.488001 5.200195 3.122528 4.492891 9.302975 9.800224 9.241351 3.594080 0.000000 9.518389 6.196042 4.273067 1.477068 7.117151 11.096426 7.563480 10.941966 12.522766 12.947567 12.369746 10.003054 8.884322 5.152898 11.626899 12.763699 4.914681 6.573322 3.750525 4.286707 2.462565 2.891293 11.288579 12.454087 11.716366 6.716176 4.244109 0.000000 3.846341 7.695735 10.502054 12.113037 6.546872 2.086205 5.605789 2.444105 1.102222 2.205285 3.528352 3.392528 4.264753 8.003035 4.529560 4.214270 8.495221 6.638656 9.902787 9.085395 10.775586 10.402235 5.807345 5.561702 6.241725 8.346241 11.704561 13.141270 0.000000 4.230387 6.894145 9.673458 11.601123 6.770760 2.098554 5.261972 3.193615 1.102586 2.206600 2.835328 2.812844 4.060604 7.719790 4.064028 2.956283 7.917732 6.534988 9.276330 8.967884 10.325828 10.180118 5.061168 4.219147 5.125737 7.272836 10.791468 12.766376 1.794935 0.000000 4.354538 7.576656 10.202329 11.842751 6.758076 2.787185 5.685536 3.318834 2.180101 1.104580 2.177953 3.620773 4.501393 7.970159 2.654543 3.467050 8.374398 6.731068 9.699645 9.042638 10.575922 10.279522 4.065183 4.635869 4.876508 8.373622 11.553131 12.860972 2.512296 3.105064 0.000000 5.467781 8.349372 11.024997 12.920416 8.026686 3.432955 6.676344 4.279539 2.130849 1.107041 2.175453 4.270692 5.460404 9.090919 3.329504 2.820296 9.333533 7.886826 10.660001 10.276020 11.669543 11.491930 4.535969 4.175198 4.877350 8.884899 12.284599 14.039660 2.457235 2.504297 1.775030 0.000000 3.338640 4.189404 6.918480 8.950845 5.101625 2.164893 3.009166 3.320040 2.891166 3.338453 2.813490 1.084411 2.275913 5.349162 3.149225 2.998760 5.302691 4.447977 6.603900 6.705193 7.736480 7.774122 3.608835 3.473564 3.753073 4.662341 8.103789 10.178693 3.890873 2.836048 3.897938 4.252580 0.000000 4.741264 6.465725 8.760310 10.453752 6.442139 3.735275 5.115850 4.394156 3.832757 2.760988 2.181207 3.706164 4.373223 7.062684 1.096933 3.440475 7.248843 6.132940 8.409845 8.137657 9.311649 9.193483 2.176844 3.921450 3.441375 7.313429 10.173462 11.492780 4.570044 4.519833 2.401354 3.596664 3.675603 0.000000 6.135026 7.382727 9.895469 12.192634 8.396600 4.034741 6.453192 5.338210 3.138530 2.768657 2.187800 4.118383 5.525545 8.792732 3.442965 1.098076 8.629517 7.873735 9.833554 10.149275 11.058139 11.193455 3.922641 2.172834 3.441075 7.484803 10.988386 13.481626 4.006561 2.578987 3.827621 2.713804 3.457957 4.353520 0.000000 3.379856 1.608006 4.371810 6.077729 3.235646 4.084749 1.059859 4.432787 5.396144 5.934403 5.433731 2.822956 2.103240 2.499825 5.145490 5.766788 2.402043 2.099087 3.772662 3.910226 4.820871 4.871571 5.216384 5.826443 5.559051 2.752772 5.618023 7.270143 6.160144 5.526762 6.127289 6.973122 2.938932 5.298441 6.348769 0.000000 5.124549 4.584245 5.323803 4.638632 2.441637 7.119535 4.029292 6.565595 8.606763 9.229451 9.134663 6.410983 5.031084 2.155492 8.615469 9.849872 3.431988 2.592751 3.934335 1.094095 3.436034 2.172630 8.861781 10.063218 9.590894 5.847754 6.279297 4.953982 8.964478 9.058623 8.989047 10.305546 7.029217 8.265975 10.448580 4.449505 0.000000 7.452217 5.341528 4.669543 2.757080 4.855838 9.282529 5.874595 8.902157 10.760291 11.296200 10.969647 8.372912 7.090567 3.444121 10.318187 11.544628 3.926766 4.615609 3.469357 2.158697 2.186019 1.092335 10.275129 11.503625 10.881997 6.288061 5.218234 2.572145 11.235646 11.117083 11.114388 12.391477 8.781663 10.052457 12.210168 5.908441 2.498860 0.000000 6.312136 6.013847 7.763020 9.736936 7.396548 5.471190 5.692064 6.335739 5.701732 4.731578 3.450256 4.854402 5.455615 7.179001 2.177816 3.920033 6.909990 6.718074 7.783404 8.297579 8.817606 9.055001 1.095098 3.440789 2.179234 6.594465 9.109960 10.878405 6.649475 6.040260 4.746071 5.450228 4.355672 2.501572 5.017449 5.416458 8.712544 9.972518 0.000000 7.401955 6.974373 9.009740 11.568281 9.133154 5.668063 6.902814 7.011124 5.252146 4.731931 3.451272 5.162114 6.401275 8.869797 3.919712 2.176538 8.330603 8.321143 9.287615 10.261218 10.629328 11.063397 3.440007 1.095209 2.180833 6.768537 9.997175 12.946039 6.267952 4.757313 5.599926 4.911944 4.159880 5.016392 2.496208 6.431392 10.788587 12.127775 4.347105 0.000000 7.483190 6.280947 7.890919 10.335892 8.694921 6.249317 6.562902 7.423264 6.247012 5.464004 3.941254 5.478583 6.376674 8.112085 3.443693 3.443285 7.484765 7.801415 8.255603 9.393593 9.522501 10.037242 2.180184 2.181723 1.094987 6.284363 8.997645 11.654618 7.314924 6.135485 5.951096 5.950728 4.566529 4.345795 4.343552 5.991272 9.990766 11.057485 2.512757 2.513138 0.000000 6.899532 2.124573 2.345036 5.101523 6.324747 7.185720 4.571359 7.829425 8.207902 8.537502 7.562177 5.816275 5.563462 4.337458 7.172773 7.353815 2.971519 5.070613 3.080335 5.405307 4.497543 5.482394 6.546018 6.740743 6.306477 1.097044 3.106324 6.574873 9.140483 8.022693 8.938415 9.454511 5.334426 7.634452 7.945452 3.537428 6.402467 6.524118 6.560180 6.905479 6.128700 0.000000 6.431619 2.135719 2.861136 5.075815 5.718053 6.947559 4.213945 7.431069 8.065866 8.712766 7.994369 5.662107 5.230557 3.872787 7.832756 7.815966 2.731232 4.552218 3.042496 4.897241 4.307371 5.080573 7.493430 7.471706 7.301388 1.103673 3.299247 6.470903 8.871317 7.823532 9.142836 9.625998 5.381490 8.250262 8.234376 3.346932 5.819196 6.098634 7.668916 7.635833 7.331788 1.809801 0.000000 5.774806 2.064145 3.855873 6.369770 5.786702 5.776647 3.721301 6.524298 6.717454 7.222871 6.376800 4.450957 4.420615 4.368844 6.284611 6.080606 3.361791 4.597154 4.090880 5.670723 5.482884 6.137654 5.900621 5.678514 5.579742 1.101768 4.636335 7.795590 7.629422 6.413130 7.748266 8.084990 3.917930 6.842310 6.517695 2.734056 6.496261 7.220023 6.204306 5.829040 5.651545 1.815884 1.808102 0.000000 9.373802 4.459575 2.059381 3.831970 8.094749 10.021316 6.966265 10.492286 11.142560 11.479552 10.500650 8.666962 8.166989 5.706651 9.972014 10.328001 4.352697 6.942948 3.343452 6.152909 4.123157 5.509062 9.239357 9.619922 9.044798 3.758040 1.099838 5.150201 12.032584 10.995524 11.796241 12.427785 8.296070 10.328400 10.943320 6.067161 7.243487 6.254772 9.040790 9.723923 8.683992 3.015485 3.602302 4.682584 0.000000 8.665072 4.071962 2.140033 3.335690 7.194463 9.542601 6.347793 9.857925 10.760164 11.323274 10.544075 8.253798 7.585992 4.885285 10.153574 10.442854 3.709485 6.137037 2.767486 5.220004 3.391100 4.609717 9.651171 9.951710 9.539685 3.480495 1.106502 4.617788 11.545064 10.611943 11.632691 12.291089 8.049903 10.454097 10.961344 5.583729 6.257424 5.337467 9.572497 10.108631 9.371481 3.262887 2.860833 4.469988 1.810487 0.000000 9.439609 4.845569 2.137383 2.252323 7.694016 10.457980 7.093372 10.706545 11.721624 12.126373 11.286477 9.162616 8.403462 5.277851 10.685157 11.309679 4.187653 6.695447 2.841175 5.302186 2.961930 4.340467 10.088534 10.745231 10.114608 4.605372 1.099155 3.423547 12.522236 11.699535 12.313213 13.140903 8.993477 10.875187 11.957461 6.377101 6.343910 4.869614 9.813497 10.986026 9.860998 4.134270 4.302863 5.674362 1.809210 1.810129 0.000000 10.516360 6.909766 4.656637 2.051980 8.171778 12.016612 8.481903 11.926196 13.419619 13.805788 13.150462 10.877717 9.815513 6.121774 12.380359 13.482599 5.720825 7.569540 4.435194 5.346172 3.323240 3.957053 11.945058 13.081963 12.308019 7.268714 4.357945 1.098454 14.078487 13.627431 13.747148 14.891566 10.980853 12.287145 14.214016 8.104539 6.046414 3.666866 11.498420 13.522645 12.159764 6.993850 7.009068 8.366855 5.123867 4.814670 3.364116 0.000000 9.541719 6.513677 4.831959 2.136377 7.046204 11.225499 7.704547 10.983916 12.679718 13.222507 12.745062 10.187139 9.005394 5.252536 12.089098 13.148821 5.183166 6.616458 4.146508 4.252505 2.800447 2.897101 11.850699 12.927394 12.280148 7.031360 4.710408 1.104842 13.233593 12.911875 13.142157 14.310206 10.436196 11.944853 13.806882 7.497867 4.791697 2.367880 11.512801 13.418306 12.286578 7.033455 6.645581 8.088934 5.701859 4.838275 3.955452 1.804839 0.000000 9.375869 6.415496 4.735776 2.133277 6.931045 11.014253 7.544755 10.795908 12.443156 12.786589 12.238798 9.976517 8.824091 5.154146 11.412623 12.739693 5.102461 6.490737 4.090837 4.175946 2.771914 2.867464 11.107128 12.464915 11.654198 7.129759 4.984604 1.104631 13.037374 12.777089 12.610120 13.889329 10.207192 11.184810 13.507700 7.341393 4.711935 2.385788 10.625908 13.033187 11.620774 6.994882 7.021541 8.177505 5.850490 5.459335 4.237029 1.804458 1.816128 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3088985 0.0795008 0.0678835</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= 307 307 307 307 307 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 17467 LenP2D= 52530.</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= 3.26D-04 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= 308 308 308 308 310 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">-1313.23928741210</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.67147757455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.567809837546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.30397021255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.632492638000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.51652556070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212555348144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.62454226834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108016707647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.66865296477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044110696430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.67414989564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005496930869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.67540675041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001256854764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.67553787088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131120477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.67560251546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064644576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.67561889146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016376002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.67556011799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000058773469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.67556577680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005658805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.67556223175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003545048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.67556656135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004329604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.67556681626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000254906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.67556683241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.67556683287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.67556683298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.67556683302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-1313.67556683</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.308910211201e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.090449105787e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.944338452963e+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=   402653184 MDV=   402437659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402437659 LenY=   402332242</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">-8.60828231e-01 2.48237116e-01 -7.87573380e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005288953 -0.006255832 -0.013792615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010407227 0.000075853 -0.011172487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001575541 -0.006649817 0.003470233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009915903 -0.006673662 -0.004848541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002045333 0.016555512 0.070222320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009775836 -0.008371383 -0.036688366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008579406 -0.004272121 -0.016469689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040889248 0.028184253 0.056147721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008917408 0.017833105 0.007771544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015695132 -0.007014822 0.007901875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003755988 0.000324797 0.009228445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005397333 -0.003468280 -0.006438522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009401603 -0.002817712 -0.000162752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014894132 -0.003523001 0.011361788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001388457 -0.004026978 0.003478931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001427270 0.004616888 -0.001482812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000483962 -0.002560723 0.018785516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004602663 -0.013961393 -0.061772831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008590436 -0.002525073 0.007784802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013764357 0.005481980 0.008644876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016098815 0.009319602 0.000193498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013466920 -0.004125863 0.002640509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006373278 -0.012172004 0.000139831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002760504 0.006573458 -0.011862880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003276501 -0.006244469 -0.010783487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008968799 -0.000541888 -0.009015643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007503122 -0.010749479 -0.014326909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009055762 -0.004825347 -0.011987124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010729471 -0.006478279 -0.006001676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003438943 -0.006973648 0.007796924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003058778 0.004047562 -0.002847564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007538178 0.003711791 -0.000083302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001008135 0.001944256 0.001887606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000491545 -0.001401138 0.004935614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003050426 0.004977885 0.000096824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007956097 0.004626982 0.009273960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000086707 -0.000211440 -0.003721490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000996179 -0.000482180 0.001538899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001209323 -0.002646905 -0.000040406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000728472 0.000894153 -0.002280582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000532917 -0.001384521 -0.002335738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001459435 0.002054089 -0.004557015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000334332 0.001942680 -0.005719613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000790603 0.001532571 -0.008478322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006644566 0.004938980 -0.003920588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000708703 0.009898414 -0.000078146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003049793 0.002357863 -0.001278510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003571531 -0.001139713 0.007692179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002766287 0.003548832 0.005708562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000320323 -0.003943837 0.005445148</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070222320</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012342935</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">-1313.71070449279</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71079771012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093217338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71079623408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001476040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71084929651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053062429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71085072929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001432775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71084398746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006741826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71085409485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010107386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71085467203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000577182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71085467919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71085467972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71085467981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71085467983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1313.71085468</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.307641138237e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.077485961570e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.938614641420e+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=   402653184 MDV=   402437659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402437659 LenY=   402332242</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 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="324">-19.016380 -18.923676 -18.905595 -18.886687 -18.862274 -14.278153 -14.254807 -14.179425 -10.179823 -10.134109 -10.114685 -10.097734 -10.090738 -10.083966 -10.075105 -10.058583 -10.045494 -10.037704 -10.033505 -10.031287 -10.029106 -10.017344 -10.014696 -10.013729 -10.013322 -10.012364 -10.010998 -10.009918 -1.240412 -1.098127 -1.092576 -1.084214 -1.075930 -1.054346 -1.007862 -0.918042 -0.894715 -0.891646 -0.869816 -0.819004 -0.805366 -0.801228 -0.781249 -0.774709 -0.754418 -0.750900 -0.746395 -0.718472 -0.717322 -0.688890 -0.657578 -0.654156 -0.645392 -0.639199 -0.633773 -0.621895 -0.605090 -0.598066 -0.587314 -0.574302 -0.569482 -0.558330 -0.554230 -0.540493 -0.535230 -0.531003 -0.527092 -0.516313 -0.513452 -0.507406 -0.505848 -0.498726 -0.495789 -0.493947 -0.485687 -0.478991 -0.478130 -0.474962 -0.467934 -0.464563 -0.461517 -0.460654 -0.453272 -0.447687 -0.445510 -0.434756 -0.425505 -0.424373 -0.407642 -0.404303 -0.401284 -0.400068 -0.383241 -0.373297 -0.356479 -0.342273 -0.334192 -0.331462 -0.330114 -0.312483 -0.295407 -0.252245 -0.197360 -0.155265 -0.152765 -0.145068 -0.144223 -0.140664 -0.096404 -0.090225 -0.078162 -0.065725 -0.056641 -0.045323 -0.039937 -0.030393 -0.021133 -0.018302 -0.008641 -0.006115 -0.002464 0.001005 0.003606 0.007592 0.014830 0.024958 0.032901 0.033673 0.037728 0.038403 0.044645 0.051110 0.052624 0.055082 0.058093 0.063196 0.067324 0.072798 0.077164 0.079000 0.084259 0.086219 0.087690 0.090506 0.092698 0.098373 0.108645 0.115069 0.120575 0.121630 0.126063 0.129918 0.139471 0.142289 0.150187 0.150826 0.157367 0.158505 0.166190 0.168133 0.174778 0.178989 0.182730 0.186479 0.192656 0.197276 0.199659 0.206056 0.208288 0.210780 0.214039 0.218969 0.224868 0.230131 0.234783 0.238210 0.243279 0.246275 0.247695 0.253186 0.259621 0.264104 0.269349 0.270583 0.274940 0.280154 0.287428 0.289136 0.291592 0.299497 0.304361 0.307080 0.311190 0.312006 0.318695 0.325455 0.328563 0.332559 0.339816 0.345592 0.354749 0.367562 0.371098 0.375374 0.384667 0.388611 0.400902 0.407978 0.417609 0.433113 0.435919 0.446265 0.452925 0.459549 0.468513 0.485784 0.504086 0.509909 0.511821 0.517432 0.523941 0.528314 0.543936 0.551578 0.566317 0.583486 0.592466 0.602428 0.621967 0.626778 0.635231 0.647796 0.650258 0.655647 0.661376 0.673208 0.696987 0.718408 0.724417 0.726502 0.749071 0.760321 0.764104 0.766182 0.791620 0.804726 0.805916 0.809560 0.814996 0.835845 0.839211 0.855465 0.861471 0.875333 0.885714 0.896464 0.916457 0.923484 0.933535 0.944002 0.949947 0.956181 0.961234 0.981284 0.982986 0.997157 1.002358 1.009703 1.017506 1.034457 1.039166 1.040130 1.045122 1.061995 1.065069 1.072958 1.081235 1.097132 1.104949 1.131676 1.141336 1.151955 1.172297 1.196550 1.214399 1.228742 1.256522 1.315453 1.327636 1.342535 1.394178 1.578628 1.589647 1.624890 1.651958 1.699731 22.142732 22.205398 22.223391 22.380760 22.393088 22.410196 22.423500 22.433183 22.437331 22.447551 22.466101 22.484994 22.494442 22.517983 22.550450 22.567689 22.571124 22.609582 22.667080 22.677957 31.163199 31.268718 31.375096 41.323251 41.414487 41.440955 41.456408 41.459321</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="324">29.114699 29.117343 29.116109 29.117227 29.116585 22.044010 22.048370 22.042773 15.956045 15.956610 15.953052 15.957542 15.955630 15.955684 15.955062 15.958759 15.958052 15.956480 15.952770 15.958365 15.955586 15.953805 15.954779 15.954820 15.953512 15.955861 15.955832 15.956128 2.241619 2.347557 2.461597 2.535829 2.553474 2.633509 2.241744 2.065375 1.511886 1.629112 1.608946 1.757477 1.656618 1.733065 1.605326 1.815105 1.691875 1.735360 1.748338 1.683335 1.629871 1.696114 1.592140 1.468601 1.596217 1.665359 1.595521 1.465232 1.468229 1.512250 1.647672 1.433779 1.186854 1.731342 1.625400 1.262355 1.382421 1.584463 1.353933 1.452036 1.246936 1.444408 1.391928 1.505369 2.013898 1.287539 1.968272 1.203465 1.315990 1.552072 1.325353 1.536560 2.167302 1.564855 1.307996 1.506526 1.546893 1.570818 1.094090 1.783612 1.433409 1.361691 1.997045 1.910843 1.913666 1.763313 1.918265 2.210743 1.144281 2.398877 1.263862 1.760392 1.971871 2.375650 1.924984 2.228334 2.427538 1.573352 1.713659 1.690313 2.228099 2.087089 2.249198 2.048461 2.406766 1.483064 2.041566 1.534894 1.406073 1.557260 1.258083 1.570268 2.013774 1.447642 1.523413 1.944423 1.550559 1.376267 1.742303 1.718364 1.524940 1.280614 1.282677 1.307490 1.336645 1.419681 1.779665 1.441059 1.569590 1.524347 1.850646 1.171869 1.637857 1.218752 1.503444 1.375893 1.652988 1.257457 1.328307 1.465852 1.502103 1.614523 1.483710 1.812494 1.470495 1.392318 1.344055 1.558190 1.391515 2.102934 1.308402 1.324989 1.391792 1.379541 1.739798 1.514091 1.553977 1.608601 1.539743 1.615064 1.934237 1.700954 1.796408 1.814867 2.088049 1.876057 2.259590 1.841906 1.880251 1.602718 2.019218 1.707157 1.812612 2.134426 1.793271 1.854523 1.950589 1.927483 2.111411 1.898688 1.945156 1.752836 1.924293 1.792088 2.244016 2.000695 2.137336 2.051923 1.924387 1.826853 1.846800 2.056043 1.796846 2.294941 2.020991 2.187391 1.788303 2.021635 2.038255 1.940541 2.258649 2.062989 1.903942 1.952547 1.938385 2.687814 1.894584 2.978382 2.138469 2.418504 2.181774 2.397244 2.578530 2.317286 2.236108 2.133531 1.968835 2.443642 2.398083 2.361046 2.495716 2.313150 2.610158 2.563514 2.614240 2.462806 2.480677 2.556383 2.581986 2.688997 2.644821 2.759732 2.644125 2.788813 2.798958 2.792904 2.876258 2.798867 2.747412 2.875549 2.953545 2.974515 2.841914 2.888146 2.941484 2.843147 2.864008 2.792570 2.899966 2.834833 2.911646 2.638829 2.758063 2.589274 2.822315 2.709044 2.721045 2.740402 2.878471 2.836094 2.738309 2.790501 2.799013 2.736415 2.996857 2.707430 2.877571 2.806575 3.018243 3.203895 2.875356 2.912884 3.074885 2.794868 3.013124 3.233199 2.857712 2.756005 3.129219 3.838725 3.317967 3.012476 2.952923 5.303822 5.173510 5.388776 5.401192 5.437687 57.407822 57.407730 57.405817 57.409234 57.394671 57.401100 57.393818 57.390761 57.402982 57.405508 57.405445 57.398570 57.405522 57.396887 57.383920 57.395840 57.393649 57.398425 57.381270 57.383901 80.098833 80.048431 80.072250 105.842402 105.842343 105.843473 105.841062 105.841174</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.307641138237D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17712.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T00:31:02.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.100922 -0.346052 -0.300363 -0.255370 -0.154536 -0.012077 -0.442751 0.077962 -0.370541 -0.559686 0.451981 -0.304206 0.379537 0.124378 -0.417737 -0.387302 0.189974 0.179862 0.087545 -0.344644 0.285498 -0.356460 -0.233006 -0.230017 -0.236338 -0.486443 -0.533501 -0.530441 0.280463 0.267157 0.253827 0.265824 0.348798 0.258559 0.249738 0.389589 0.278530 0.264939 0.250535 0.250611 0.253471 0.271904 0.245579 0.212284 0.242120 0.217329 0.279453 0.258734 0.241104 0.245108</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-14.27815 -14.25481 -14.17942 -10.17982 -10.13411 -10.11469 -10.09773 -10.09074 -10.08397 -10.07510 -10.05858 -10.04549 -10.03770 -10.03350 -10.03129 -10.02911 -10.01734 -10.01470 -10.01373 -10.01332 -10.01236 -10.01100 -10.00992 -1.24041 -1.09813 -1.09258 -1.08421 -1.07593 -1.05435 -1.00786 -0.91804 -0.89471 -0.89165 -0.86982 -0.81900 -0.80537 -0.80123 -0.78125 -0.77471 -0.75442 -0.75090 -0.74640 -0.71847 -0.71732 -0.68889 -0.65758 -0.65416 -0.64539 -0.63920 -0.63377 -0.62190 -0.60509 -0.59807 -0.58731 -0.57430 -0.56948 -0.55833 -0.55423 -0.54049 -0.53523 -0.53100 -0.52709 -0.51631 -0.51345 -0.50741 -0.50585 -0.49873 -0.49579 -0.49395 -0.48569 -0.47899 -0.47813 -0.47496 -0.46793 -0.46456 -0.46152 -0.46065 -0.45327 -0.44769 -0.44551 -0.43476 -0.42550 -0.42437 -0.40764 -0.40430 -0.40128 -0.40007 -0.38324 -0.37330 -0.35648 -0.34227 -0.33419 -0.33146 -0.33011 -0.31248 -0.29541</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="223">-0.25225 -0.19736 -0.15527 -0.15276 -0.14507 -0.14422 -0.14066 -0.09640 -0.09022 -0.07816 -0.06573 -0.05664 -0.04532 -0.03994 -0.03039 -0.02113 -0.01830 -0.00864 -0.00611 -0.00246 0.00100 0.00361 0.00759 0.01483 0.02496 0.03290 0.03367 0.03773 0.03840 0.04464 0.05111 0.05262 0.05508 0.05809 0.06320 0.06732 0.07280 0.07716 0.07900 0.08426 0.08622 0.08769 0.09051 0.09270 0.09837 0.10865 0.11507 0.12058 0.12163 0.12606 0.12992 0.13947 0.14229 0.15019 0.15083 0.15737 0.15850 0.16619 0.16813 0.17478 0.17899 0.18273 0.18648 0.19266 0.19728 0.19966 0.20606 0.20829 0.21078 0.21404 0.21897 0.22487 0.23013 0.23478 0.23821 0.24328 0.24628 0.24769 0.25319 0.25962 0.26410 0.26935 0.27058 0.27494 0.28015 0.28743 0.28914 0.29159 0.29950 0.30436 0.30708 0.31119 0.31201 0.31869 0.32546 0.32856 0.33256 0.33982 0.34559 0.35475 0.36756 0.37110 0.37537 0.38467 0.38861 0.40090 0.40798 0.41761 0.43311 0.43592 0.44627 0.45293 0.45955 0.46851 0.48578 0.50409 0.50991 0.51182 0.51743 0.52394 0.52831 0.54394 0.55158 0.56632 0.58349 0.59247 0.60243 0.62197 0.62678 0.63523 0.64780 0.65026 0.65565 0.66138 0.67321 0.69699 0.71841 0.72442 0.72650 0.74907 0.76032 0.76410 0.76618 0.79162 0.80473 0.80592 0.80956 0.81500 0.83584 0.83921 0.85547 0.86147 0.87533 0.88571 0.89646 0.91646 0.92348 0.93353 0.94400 0.94995 0.95618 0.96123 0.98128 0.98299 0.99716 1.00236 1.00970 1.01751 1.03446 1.03917 1.04013 1.04512 1.06199 1.06507 1.07296 1.08123 1.09713 1.10495 1.13168 1.14134 1.15195 1.17230 1.19655 1.21440 1.22874 1.25652 1.31545 1.32764 1.34253 1.39418 1.57863 1.58965 1.62489 1.65196 1.69973 22.14273 22.20540 22.22339 22.38076 22.39309 22.41020 22.42350 22.43318 22.43733 22.44755 22.46610 22.48499 22.49444 22.51798 22.55045 22.56769 22.57112 22.60958 22.66708 22.67796 31.16320 31.26872 31.37510 41.32325 41.41449 41.44095 41.45641 41.45932</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <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="|"
                               dictRef="x:label"
                               size="324">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
                  </module>
               </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">
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                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.127308 -0.402539 -0.300465 -0.267178 -0.182152 -0.031896 -0.431136 0.081833 -0.371262 -0.548227 0.450683 -0.294181 0.394665 0.113208 -0.404616 -0.386123 0.208012 0.164744 0.122377 -0.340161 0.276477 -0.351088 -0.223360 -0.233558 -0.233014 -0.478415 -0.515732 -0.529168 0.277701 0.266031 0.252106 0.265296 0.346156 0.249507 0.244335 0.415391 0.286222 0.265277 0.248660 0.248019 0.250832 0.286058 0.235268 0.219763 0.243947 0.214889 0.279151 0.262128 0.238883 0.243961</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.49019754e-01 6.82036437e-01 -1.19645295e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7684</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">77.7702 -38.9780 -38.7922 -26.9392 6.6874 -8.5030</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">235.1793 63.0530 -205.2912 -10.4271 13.0312 51.1168 55.6745 -7.9175 -36.0332 -36.6099</array>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1313.7108547</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.627E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.528E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">57.820217,-28.9791763,-28.8410407,-20.0286163,4.9719307,-6.3218062</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H22N3O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5395035 0.9357497 -1.6278682</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
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                        id="a1"
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000200864 -0.000085393 0.000037728</array>
                     </property>
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                     </property>
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                     </property>
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                        id="a9"
                        x3="-4.96590894"
                        y3="1.78442956"
                        z3="0.84114893"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.72520562"
                        y3="0.46458556"
                        z3="0.53268679"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.14091456"
                        y3="-0.32488329"
                        z3="-0.63106175"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.51063369"
                        y3="1.10599364"
                        z3="0.47540439"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.40740433"
                        y3="0.97808068"
                        z3="1.34526385"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.20518436"
                        y3="-0.03666521"
                        z3="1.54527811"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.53057545"
                        y3="-1.58624624"
                        z3="-0.41336041"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.18440572"
                        y3="0.1970238"
                        z3="-1.95176598"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.51023512"
                        y3="-0.25556501"
                        z3="0.15883513"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.91071635"
                        y3="0.43784803"
                        z3="2.09223939"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.76722381"
                        y3="-0.77538462"
                        z3="-0.24174252"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.21583457"
                        y3="-0.30646049"
                        z3="2.50501121"/>
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                        id="a21"
                        x3="4.75175267"
                        y3="-1.05237634"
                        z3="0.76580152"/>
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                        id="a22"
                        x3="4.47318826"
                        y3="-0.7923423"
                        z3="2.1318779"/>
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                        id="a23"
                        x3="-3.97227649"
                        y3="-2.31290962"
                        z3="-1.49144156"/>
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                        id="a24"
                        x3="-4.62351432"
                        y3="-0.52447327"
                        z3="-3.0292207"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.01275101"
                        y3="-1.78143789"
                        z3="-2.80069467"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.7756986"
                        y3="0.5511907"
                        z3="-2.12662592"/>
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                        id="a27"
                        x3="5.14899226"
                        y3="-0.67570395"
                        z3="-2.30836505"/>
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                        id="a28"
                        x3="6.96300788"
                        y3="-1.99927646"
                        z3="1.29301829"/>
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                        x3="-5.43893845"
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                        z3="1.67415102"/>
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                        id="a30"
                        x3="-4.93137645"
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                        z3="-0.04391661"/>
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                        id="a31"
                        x3="-5.76356448"
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                        z3="1.4487668"/>
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                        id="a32"
                        x3="-6.76518207"
                        y3="0.77307241"
                        z3="0.31172371"/>
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                        id="a33"
                        x3="-2.61035182"
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                        z3="-0.58533061"/>
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                        x3="-4.50866103"
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                        id="a35"
                        x3="-5.68471566"
                        y3="1.15453535"
                        z3="-2.14831918"/>
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                        id="a36"
                        x3="0.19423592"
                        y3="0.38040052"
                        z3="0.12005216"/>
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                        id="a37"
                        x3="2.97478307"
                        y3="-0.12536515"
                        z3="3.55674439"/>
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                        id="a38"
                        x3="5.22339214"
                        y3="-0.99494579"
                        z3="2.89956316"/>
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                        id="a39"
                        x3="-3.51953477"
                        y3="-3.29357132"
                        z3="-1.31097948"/>
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                        id="a40"
                        x3="-4.68042454"
                        y3="-0.11976579"
                        z3="-4.0453194"/>
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                        id="a41"
                        x3="-3.5914023"
                        y3="-2.34773215"
                        z3="-3.63781642"/>
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                        id="a42"
                        x3="2.10765498"
                        y3="-0.26089497"
                        z3="-2.78528203"/>
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                        id="a43"
                        x3="2.5471438"
                        y3="1.33759626"
                        z3="-2.05929563"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.82270411"
                        y3="0.98326702"
                        z3="-2.47159651"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.98004784"
                        y3="-0.98413683"
                        z3="-3.3504643"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.25183849"
                        y3="0.42422441"
                        z3="-2.24569698"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.04266315"
                        y3="-1.1663649"
                        z3="-1.89757701"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.7707034"
                        y3="-2.43965062"
                        z3="0.69276924"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.33738064"
                        y3="-1.11511459"
                        z3="1.83962489"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.56357765"
                        y3="-2.75054457"
                        z3="1.99747593"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.23109999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H22N3O5/c1-25-16-10-9-15(18(26-2)19(16)27-3)20(24)21-17-13-23(22-28-17)12-11-14-7-5-4-6-8-14/h4-10,13,21H,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,25,23,24,15,16,20,22,10,9,12,11,14,21,13,17,19,18,7,8,6,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:50OOOOO1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s6;s9;s10;s6;s1s7s12;;s11;s11;s2s14;s5s7s14;s3s17;s14;s4s19;s20s21;s15;s16;s23s24;s2;s3;s4;s9;s9;s10;s10;s12;s15;s16;s7;s20;s22;s23;s24;s25;s26;s26;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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216805</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H22N3O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.84853"
                        y3="1.34042"
                        z3="2.63579"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.4779"
                        y3="0.00853"
                        z3="-0.77416"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.9287"
                        y3="-1.12259"
                        z3="-1.58509"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.93336"
                        y3="-1.6111"
                        z3="0.30769"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.68179"
                        y3="0.67493"
                        z3="3.30517"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.55464"
                        y3="1.53746"
                        z3="1.25686"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.13819"
                        y3="0.59745"
                        z3="1.10274"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.2528"
                        y3="1.70599"
                        z3="2.57166"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.96591"
                        y3="1.78443"
                        z3="0.84115"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.72521"
                        y3="0.46459"
                        z3="0.53269"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.14091"
                        y3="-0.32488"
                        z3="-0.63106"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.51063"
                        y3="1.10599"
                        z3="0.4754"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.4074"
                        y3="0.97808"
                        z3="1.34526"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.20518"
                        y3="-0.03667"
                        z3="1.54528"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.53058"
                        y3="-1.58625"
                        z3="-0.41336"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.18441"
                        y3="0.19702"
                        z3="-1.95177"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.51024"
                        y3="-0.25557"
                        z3="0.15884"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.91072"
                        y3="0.43785"
                        z3="2.09224"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.76722"
                        y3="-0.77539"
                        z3="-0.24174"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.21584"
                        y3="-0.30646"
                        z3="2.50501"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.75175"
                        y3="-1.05238"
                        z3="0.7658"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.47319"
                        y3="-0.79234"
                        z3="2.13188"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.97228"
                        y3="-2.31291"
                        z3="-1.49144"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.62351"
                        y3="-0.52447"
                        z3="-3.02922"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.01275"
                        y3="-1.78144"
                        z3="-2.8007"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.7757"
                        y3="0.55119"
                        z3="-2.12663"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.14899"
                        y3="-0.6757"
                        z3="-2.30837"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.96301"
                        y3="-1.99928"
                        z3="1.29302"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.43894"
                        y3="2.32963"
                        z3="1.67415"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.93138"
                        y3="2.44106"
                        z3="-0.04392"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.76356"
                        y3="-0.15139"
                        z3="1.44877"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.76518"
                        y3="0.77307"
                        z3="0.31172"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.61035"
                        y3="0.90389"
                        z3="-0.58533"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.50866"
                        y3="-2.01311"
                        z3="0.59687"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.68472"
                        y3="1.15454"
                        z3="-2.14832"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.19424"
                        y3="0.3804"
                        z3="0.12005"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.97478"
                        y3="-0.12537"
                        z3="3.55674"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.22339"
                        y3="-0.99495"
                        z3="2.89956"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.51954"
                        y3="-3.29357"
                        z3="-1.31098"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.68043"
                        y3="-0.11977"
                        z3="-4.04532"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.5914"
                        y3="-2.34773"
                        z3="-3.63782"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.10765"
                        y3="-0.2609"
                        z3="-2.78528"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.54714"
                        y3="1.3376"
                        z3="-2.0593"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.8227"
                        y3="0.98327"
                        z3="-2.4716"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.98005"
                        y3="-0.98414"
                        z3="-3.35046"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.25184"
                        y3="0.42422"
                        z3="-2.2457"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.04266"
                        y3="-1.16637"
                        z3="-1.89758"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.7707"
                        y3="-2.43965"
                        z3="0.69277"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.33738"
                        y3="-1.11512"
                        z3="1.83963"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.56358"
                        y3="-2.75055"
                        z3="1.99748"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
               </bondArray>
               <formula concise="C20H22N3O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.23109999999974</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H22N3O5/c1-25-16-10-9-15(18(26-2)19(16)27-3)20(24)21-17-13-23(22-28-17)12-11-14-7-5-4-6-8-14/h4-10,13,21H,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,25,23,24,15,16,20,22,10,9,12,11,14,21,13,17,19,18,7,8,6,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:50OOOOO1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s6;s9;s10;s6;s1s7s12;;s11;s11;s2s14;s5s7s14;s3s17;s14;s4s19;s20s21;s15;s16;s23s24;s2;s3;s4;s9;s9;s10;s10;s12;s15;s16;s7;s20;s22;s23;s24;s25;s26;s26;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-16356.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=000216805-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216805</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000256 0.000059 0.111454 0.024497</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.805303e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2517.5193150607</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">101</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">101</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.848528"
                                 y3="1.340416"
                                 z3="2.635785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.477896"
                                 y3="0.008528"
                                 z3="-0.774157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.9287"
                                 y3="-1.122593"
                                 z3="-1.585089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.933355"
                                 y3="-1.611104"
                                 z3="0.307693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.681788"
                                 y3="0.67493"
                                 z3="3.305166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.554637"
                                 y3="1.537462"
                                 z3="1.256863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.138191"
                                 y3="0.59745"
                                 z3="1.102744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.2528"
                                 y3="1.705987"
                                 z3="2.571657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.965909"
                                 y3="1.78443"
                                 z3="0.841149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.725206"
                                 y3="0.464586"
                                 z3="0.532687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.140915"
                                 y3="-0.324883"
                                 z3="-0.631062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.510634"
                                 y3="1.105994"
                                 z3="0.475404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.407404"
                                 y3="0.978081"
                                 z3="1.345264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.205184"
                                 y3="-0.036665"
                                 z3="1.545278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.530575"
                                 y3="-1.586246"
                                 z3="-0.41336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.184406"
                                 y3="0.197024"
                                 z3="-1.951766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.510235"
                                 y3="-0.255565"
                                 z3="0.158835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.910716"
                                 y3="0.437848"
                                 z3="2.092239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.767224"
                                 y3="-0.775385"
                                 z3="-0.241743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.215835"
                                 y3="-0.30646"
                                 z3="2.505011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.751753"
                                 y3="-1.052376"
                                 z3="0.765802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.473188"
                                 y3="-0.792342"
                                 z3="2.131878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.972276"
                                 y3="-2.31291"
                                 z3="-1.491442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.623514"
                                 y3="-0.524473"
                                 z3="-3.029221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.012751"
                                 y3="-1.781438"
                                 z3="-2.800695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.775699"
                                 y3="0.551191"
                                 z3="-2.126626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.148992"
                                 y3="-0.675704"
                                 z3="-2.308365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.963008"
                                 y3="-1.999276"
                                 z3="1.293018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.438938"
                                 y3="2.32963"
                                 z3="1.674151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.931376"
                                 y3="2.441059"
                                 z3="-0.043917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.763564"
                                 y3="-0.151388"
                                 z3="1.448767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.765182"
                                 y3="0.773072"
                                 z3="0.311724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.610352"
                                 y3="0.903892"
                                 z3="-0.585331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.508661"
                                 y3="-2.013106"
                                 z3="0.596873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.684716"
                                 y3="1.154535"
                                 z3="-2.148319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.194236"
                                 y3="0.380401"
                                 z3="0.120052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.974783"
                                 y3="-0.125365"
                                 z3="3.556744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.223392"
                                 y3="-0.994946"
                                 z3="2.899563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.519535"
                                 y3="-3.293571"
                                 z3="-1.310979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.680425"
                                 y3="-0.119766"
                                 z3="-4.045319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.591402"
                                 y3="-2.347732"
                                 z3="-3.637816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.107655"
                                 y3="-0.260895"
                                 z3="-2.785282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.547144"
                                 y3="1.337596"
                                 z3="-2.059296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.822704"
                                 y3="0.983267"
                                 z3="-2.471597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.980048"
                                 y3="-0.984137"
                                 z3="-3.350464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.251838"
                                 y3="0.424224"
                                 z3="-2.245697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.042663"
                                 y3="-1.166365"
                                 z3="-1.897577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.770703"
                                 y3="-2.439651"
                                 z3="0.692769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.337381"
                                 y3="-1.115115"
                                 z3="1.839625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.563578"
                                 y3="-2.750545"
                                 z3="1.997476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C20H22N3O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.23109999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N3O5/c1-25-16-10-9-15(18(26-2)19(16)27-3)20(24)21-17-13-23(22-28-17)12-11-14-7-5-4-6-8-14/h4-10,13,21H,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,25,23,24,15,16,20,22,10,9,12,11,14,21,13,17,19,18,7,8,6,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:50OOOOO1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s6;s9;s10;s6;s1s7s12;;s11;s11;s2s14;s5s7s14;s3s17;s14;s4s19;s20s21;s15;s16;s23s24;s2;s3;s4;s9;s9;s10;s10;s12;s15;s16;s7;s20;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.084991 3.917930 6.842310 6.517696 2.734056 6.496261 7.220024 6.204306 5.829040 5.651544 1.815884 1.808102 0.000000 9.373803 4.459575 2.059381 3.831970 8.094748 10.021316 6.966265 10.492286 11.142560 11.479552 10.500650 8.666962 8.166989 5.706651 9.972014 10.328002 4.352697 6.942948 3.343451 6.152908 4.123157 5.509062 9.239356 9.619922 9.044798 3.758040 1.099838 5.150200 12.032584 10.995524 11.796240 12.427785 8.296071 10.328400 10.943320 6.067161 7.243487 6.254772 9.040791 9.723924 8.683992 3.015485 3.602302 4.682584 0.000000 8.665072 4.071962 2.140033 3.335690 7.194462 9.542601 6.347793 9.857925 10.760164 11.323274 10.544075 8.253797 7.585991 4.885285 10.153573 10.442854 3.709484 6.137036 2.767485 5.220003 3.391100 4.609717 9.651170 9.951709 9.539684 3.480494 1.106502 4.617787 11.545063 10.611942 11.632690 12.291089 8.049902 10.454096 10.961343 5.583729 6.257424 5.337467 9.572496 10.108631 9.371480 3.262886 2.860833 4.469987 1.810486 0.000000 9.439609 4.845570 2.137383 2.252323 7.694016 10.457980 7.093372 10.706544 11.721624 12.126373 11.286477 9.162617 8.403461 5.277852 10.685156 11.309679 4.187653 6.695447 2.841175 5.302186 2.961930 4.340467 10.088534 10.745230 10.114608 4.605371 1.099156 3.423547 12.522236 11.699534 12.313212 13.140903 8.993477 10.875187 11.957461 6.377100 6.343909 4.869614 9.813497 10.986027 9.860997 4.134269 4.302863 5.674362 1.809209 1.810128 0.000000 10.516360 6.909766 4.656637 2.051980 8.171778 12.016612 8.481902 11.926196 13.419619 13.805788 13.150462 10.877717 9.815513 6.121774 12.380358 13.482599 5.720825 7.569540 4.435193 5.346171 3.323240 3.957053 11.945057 13.081962 12.308019 7.268714 4.357945 1.098454 14.078486 13.627430 13.747147 14.891566 10.980853 12.287144 14.214016 8.104539 6.046414 3.666866 11.498420 13.522645 12.159763 6.993849 7.009067 8.366855 5.123867 4.814670 3.364115 0.000000 9.541720 6.513677 4.831959 2.136378 7.046204 11.225499 7.704547 10.983916 12.679718 13.222508 12.745063 10.187140 9.005394 5.252537 12.089098 13.148821 5.183167 6.616459 4.146508 4.252505 2.800447 2.897101 11.850699 12.927394 12.280149 7.031360 4.710409 1.104842 13.233593 12.911874 13.142157 14.310207 10.436196 11.944854 13.806883 7.497868 4.791697 2.367881 11.512802 13.418306 12.286578 7.033455 6.645581 8.088934 5.701859 4.838276 3.955452 1.804839 0.000000 9.375869 6.415496 4.735777 2.133278 6.931045 11.014254 7.544755 10.795908 12.443157 12.786590 12.238799 9.976518 8.824091 5.154146 11.412623 12.739694 5.102462 6.490738 4.090838 4.175946 2.771914 2.867465 11.107128 12.464915 11.654199 7.129759 4.984605 1.104631 13.037373 12.777089 12.610120 13.889330 10.207193 11.184810 13.507700 7.341394 4.711936 2.385789 10.625908 13.033187 11.620774 6.994882 7.021541 8.177506 5.850489 5.459335 4.237029 1.804457 1.816128 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H22N3O5(1+)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.832431"
                                 y3="-2.821486"
                                 z3="-0.224842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.380064"
                                 y3="0.909307"
                                 z3="-0.702118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.885632"
                                 y3="2.134053"
                                 z3="-0.295167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.063686"
                                 y3="0.600782"
                                 z3="0.568005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.800704"
                                 y3="-3.142101"
                                 z3="0.282358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.643302"
                                 y3="-1.650781"
                                 z3="-0.67346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.158046"
                                 y3="-1.086128"
                                 z3="-0.336357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.271517"
                                 y3="-2.927511"
                                 z3="-0.390746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.099952"
                                 y3="-1.386545"
                                 z3="-0.85744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.714557"
                                 y3="-0.626704"
                                 z3="0.350274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.12336"
                                 y3="0.759053"
                                 z3="0.571929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.612959"
                                 y3="-0.742954"
                                 z3="-0.705534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.443472"
                                 y3="-1.47955"
                                 z3="-0.422938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.270118"
                                 y3="-1.211764"
                                 z3="0.085047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.35153"
                                 y3="1.03791"
                                 z3="1.728416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.322986"
                                 y3="1.790631"
                                 z3="-0.384384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.500249"
                                 y3="0.16311"
                                 z3="-0.261302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.969955"
                                 y3="-1.923194"
                                 z3="0.026567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.779142"
                                 y3="0.754649"
                                 z3="-0.102527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.371411"
                                 y3="-1.981134"
                                 z3="0.543866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.858828"
                                 y3="-0.056996"
                                 z3="0.383969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.64852"
                                 y3="-1.427658"
                                 z3="0.681353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.787566"
                                 y3="2.32028"
                                 z3="1.927084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.757033"
                                 y3="3.070558"
                                 z3="-0.190603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.984546"
                                 y3="3.337743"
                                 z3="0.965724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.513623"
                                 y3="1.96995"
                                 z3="-1.736304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.988774"
                                 y3="2.665757"
                                 z3="-1.139157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.19988"
                                 y3="-0.148025"
                                 z3="1.142531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.574988"
                                 y3="-2.372246"
                                 z3="-0.990205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.207671"
                                 y3="-0.807727"
                                 z3="-1.789675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.613328"
                                 y3="-1.24948"
                                 z3="1.256917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.797167"
                                 y3="-0.558181"
                                 z3="0.12937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.762549"
                                 y3="0.314675"
                                 z3="-0.892593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.206742"
                                 y3="0.258848"
                                 z3="2.486941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.94774"
                                 y3="1.607213"
                                 z3="-1.268584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.127598"
                                 y3="-0.086196"
                                 z3="-0.540916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.185474"
                                 y3="-3.029877"
                                 z3="0.794084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.470209"
                                 y3="-2.049212"
                                 z3="1.044248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.208264"
                                 y3="2.526211"
                                 z3="2.833306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.93422"
                                 y3="3.862537"
                                 z3="-0.926032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.558432"
                                 y3="4.333992"
                                 z3="1.123553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.893507"
                                 y3="2.889796"
                                 z3="-1.274699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.187463"
                                 y3="1.632136"
                                 z3="-2.542477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.493448"
                                 y3="2.109605"
                                 z3="-2.128265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.784778"
                                 y3="3.744057"
                                 z3="-1.211941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.962462"
                                 y3="2.201703"
                                 z3="-2.143302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.961938"
                                 y3="2.485469"
                                 z3="-0.661044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.01016"
                                 y3="0.589835"
                                 z3="1.217422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.50275"
                                 y3="-0.975528"
                                 z3="0.476059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.944889"
                                 y3="-0.531836"
                                 z3="2.146463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                        </bondArray>
                        <formula concise="C20H22N3O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.23109999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22N3O5/c1-25-16-10-9-15(18(26-2)19(16)27-3)20(24)21-17-13-23(22-28-17)12-11-14-7-5-4-6-8-14/h4-10,13,21H,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,25,23,24,15,16,20,22,10,9,12,11,14,21,13,17,19,18,7,8,6,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:50OOOOO1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s6;s9;s10;s6;s1s7s12;;s11;s11;s2s14;s5s7s14;s3s17;s14;s4s19;s20s21;s15;s16;s23s24;s2;s3;s4;s9;s9;s10;s10;s12;s15;s16;s7;s20;s22;s23;s24;s25;s26;s26;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">0.3088985 0.0795008 0.0678835</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= 17467 LenP2D= 52530.</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= 3.26D-04 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= 308 308 308 309 309 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">-1313.27145609085</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.96844528910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.303010801751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.13942875737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.170983468276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.45544628256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.683982474811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.66556563451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.210119351945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.67625029654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010684662036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.70444264525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028192348705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.70929082959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004848184338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71035291560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001062086013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71068927276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000336357160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71073699403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047721268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71075856066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021566635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71076615751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007596845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71084802718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081869672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71084941305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001385872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71084195876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007454286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71085382033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011861570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71085479576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000975426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71085485295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71085485575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71085485591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71085485590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.71085485594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1313.71085486</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.307641327179e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.077486313597e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.938614816502e+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=   402653184 MDV=   402437123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402437123 LenY=   402331706</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= 402652356 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= 2.25D-14 1.00D-09 XBig12= 1.37D+03 1.95D+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= 2.25D-14 1.00D-09 XBig12= 3.91D+02 3.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 1.70D+00 1.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 6.59D-04 1.94D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 1.51D-07 3.02D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 9.01D-12 2.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 2.52D-15 2.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 728 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 289.80 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">419.374 -40.014 281.594 -42.646 -20.070 168.430</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">733.494 -156.936 640.045 -103.214 -60.292 305.779</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">PT9286.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T01:09:58.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-19.01639 -18.92368 -18.90558 -18.88669 -18.86228 -14.27815 -14.25481 -14.17943 -10.17983 -10.13411 -10.11469 -10.09774 -10.09074 -10.08396 -10.07511 -10.05858 -10.04549 -10.03770 -10.03351 -10.03129 -10.02910 -10.01733 -10.01469 -10.01372 -10.01331 -10.01236 -10.01099 -10.00991 -1.24042 -1.09813 -1.09258 -1.08421 -1.07593 -1.05434 -1.00786 -0.91804 -0.89471 -0.89164 -0.86982 -0.81900 -0.80536 -0.80123 -0.78125 -0.77471 -0.75442 -0.75090 -0.74639 -0.71847 -0.71732 -0.68889 -0.65758 -0.65415 -0.64539 -0.63920 -0.63377 -0.62190 -0.60509 -0.59807 -0.58731 -0.57430 -0.56948 -0.55833 -0.55423 -0.54050 -0.53523 -0.53100 -0.52709 -0.51631 -0.51345 -0.50740 -0.50585 -0.49873 -0.49579 -0.49395 -0.48569 -0.47899 -0.47813 -0.47496 -0.46793 -0.46456 -0.46152 -0.46065 -0.45327 -0.44769 -0.44551 -0.43476 -0.42550 -0.42437 -0.40764 -0.40430 -0.40128 -0.40007 -0.38324 -0.37329 -0.35648 -0.34227 -0.33419 -0.33146 -0.33011 -0.31248 -0.29541</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="223">-0.25225 -0.19736 -0.15527 -0.15277 -0.14506 -0.14423 -0.14067 -0.09640 -0.09023 -0.07817 -0.06572 -0.05664 -0.04532 -0.03994 -0.03039 -0.02115 -0.01830 -0.00863 -0.00611 -0.00246 0.00101 0.00361 0.00760 0.01484 0.02495 0.03293 0.03367 0.03774 0.03840 0.04464 0.05111 0.05262 0.05508 0.05809 0.06320 0.06733 0.07280 0.07717 0.07900 0.08426 0.08622 0.08769 0.09049 0.09270 0.09838 0.10865 0.11511 0.12058 0.12165 0.12607 0.12992 0.13947 0.14229 0.15019 0.15082 0.15739 0.15851 0.16618 0.16816 0.17478 0.17899 0.18273 0.18652 0.19266 0.19726 0.19969 0.20606 0.20830 0.21078 0.21404 0.21898 0.22488 0.23015 0.23479 0.23823 0.24329 0.24626 0.24773 0.25318 0.25964 0.26412 0.26935 0.27060 0.27496 0.28022 0.28742 0.28917 0.29162 0.29949 0.30437 0.30707 0.31121 0.31199 0.31868 0.32549 0.32856 0.33254 0.33980 0.34558 0.35473 0.36756 0.37111 0.37538 0.38467 0.38860 0.40090 0.40797 0.41764 0.43313 0.43590 0.44627 0.45290 0.45952 0.46850 0.48578 0.50411 0.50989 0.51185 0.51744 0.52396 0.52828 0.54390 0.55161 0.56631 0.58346 0.59245 0.60241 0.62196 0.62679 0.63524 0.64779 0.65025 0.65566 0.66136 0.67322 0.69696 0.71841 0.72439 0.72649 0.74905 0.76032 0.76411 0.76617 0.79162 0.80472 0.80592 0.80956 0.81500 0.83586 0.83921 0.85548 0.86147 0.87534 0.88571 0.89645 0.91647 0.92350 0.93354 0.94403 0.94997 0.95618 0.96124 0.98128 0.98299 0.99716 1.00235 1.00969 1.01754 1.03446 1.03916 1.04013 1.04511 1.06201 1.06508 1.07295 1.08125 1.09714 1.10496 1.13169 1.14133 1.15195 1.17228 1.19656 1.21440 1.22876 1.25651 1.31544 1.32764 1.34254 1.39420 1.57864 1.58961 1.62487 1.65195 1.69972 22.14273 22.20540 22.22339 22.38076 22.39309 22.41020 22.42351 22.43318 22.43733 22.44756 22.46611 22.48499 22.49444 22.51799 22.55046 22.56769 22.57112 22.60959 22.66708 22.67796 31.16320 31.26872 31.37509 41.32325 41.41448 41.44095 41.45641 41.45932</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.127289 -0.402480 -0.300441 -0.267136 -0.182183 -0.031908 -0.431072 0.081853 -0.371391 -0.548144 0.450860 -0.294185 0.394530 0.113299 -0.404539 -0.386244 0.207861 0.164874 0.122303 -0.340187 0.276359 -0.351004 -0.223412 -0.233499 -0.233080 -0.478344 -0.515657 -0.529219 0.277733 0.266065 0.252053 0.265282 0.346166 0.249455 0.244338 0.415373 0.286233 0.265259 0.248679 0.247983 0.250857 0.286060 0.235273 0.219725 0.243943 0.214887 0.279124 0.262117 0.238899 0.243969</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.127289 -0.402480 -0.300441 -0.267136 -0.182183 -0.031908 -0.015699 0.081853 0.172406 -0.030809 0.450860 0.051981 0.394530 0.113299 -0.155085 -0.141906 0.207861 0.164874 0.122303 -0.053953 0.276359 -0.085746 0.025267 0.014484 0.017777 0.262714 0.222297 0.215766</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.62654816e-01 1.15240669e+00 -1.38073688e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.19374493e+02 -4.00137017e+01 2.81594330e+02 -4.26462128e+01 -2.00695610e+01 1.68429907e+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">-8.7667 -3.2610 -0.0003 0.0004 0.0008 3.4933 9.9576 15.5148 25.8498</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">9.2282 15.1697 25.8006 33.0401 47.4860 48.7077 56.1199 75.5351 83.2301 89.9288 105.5760 125.2613 128.3498 138.9302 148.2901 176.6938 178.4489 189.4121 219.1760 225.0784 237.7336 252.2481 267.8509 297.2777 310.3715 323.9715 332.4576 348.6230 358.3320 379.2202 401.4474 402.7977 422.5872 427.8711 477.8224 488.4993 525.6047 552.4286 553.3463 588.0306 597.9360 616.1262 627.6658 658.3810 667.9775 671.8845 706.8766 707.4044 729.4178 753.3655 759.5286 764.7653 768.7064 780.8931 824.1096 825.9495 843.6346 860.8766 879.4894 901.3695 916.5195 942.9823 952.6700 956.0092 958.7529 974.3588 984.2776 986.7534 989.9587 1006.2806 1008.5354 1022.5176 1027.2990 1039.2709 1072.9364 1088.7509 1107.6317 1107.9790 1110.3354 1111.4575 1145.9952 1150.4566 1157.2536 1164.7832 1179.5275 1191.5781 1193.1264 1201.1662 1204.0040 1214.3268 1234.9890 1255.5390 1273.2691 1310.7747 1337.1833 1342.8007 1372.7432 1377.9922 1382.2123 1400.5492 1405.7172 1427.8436 1431.2240 1440.7466 1441.8905 1449.1972 1452.8330 1463.2389 1466.8386 1468.2471 1471.0805 1476.2833 1479.7955 1483.9758 1484.9892 1497.6865 1550.4908 1591.6505 1599.9140 1609.9786 1611.3516 1661.1592 2928.9352 2987.4541 2988.3289 3002.8765 3006.1770 3044.0338 3068.7571 3089.3647 3107.5893 3114.1701 3115.7811 3116.9196 3125.6560 3144.7322 3148.0649 3148.6180 3156.4498 3160.7977 3163.9610 3173.6531 3184.3960 3267.0653</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">4.8835 5.5103 5.0264 3.8667 3.6045 6.3457 4.3999 4.9066 4.4660 1.7293 3.3044 3.7518 3.6758 3.2040 1.9131 2.7617 2.0698 3.4060 1.6516 2.1739 4.4735 4.2640 3.3955 4.7351 4.5405 5.3269 3.3233 3.8045 4.6382 5.0868 2.8417 5.5687 4.2643 4.3185 6.5440 4.0230 6.2092 4.5967 3.6042 6.7445 5.9579 6.2710 4.3534 5.6197 5.1755 2.6608 3.0511 2.7454 6.0925 3.1406 1.8020 1.6750 5.8718 6.9121 7.1351 1.5689 6.5295 1.2530 8.0436 1.7540 6.4768 1.7324 3.3482 2.5986 1.5554 1.3468 1.5603 4.4292 5.3120 2.4240 1.3439 4.5440 2.2731 3.9916 3.5729 1.8206 1.2670 1.6009 1.2568 1.5744 1.3809 1.4069 1.4346 1.4483 1.0598 1.9668 1.3815 1.5392 1.5131 2.2335 2.2605 3.2072 3.7491 1.4411 1.3001 1.5183 3.1601 4.0593 6.1460 2.3419 2.0100 1.2352 1.3588 1.2791 2.0411 1.1349 1.1034 1.1314 1.1506 1.1770 1.0563 1.1028 1.3101 1.5834 2.2493 1.6918 6.7823 5.9202 6.8938 6.1038 6.8223 5.1757 1.0880 1.0324 1.0348 1.0623 1.0315 1.0617 1.0988 1.1057 1.0964 1.0896 1.1047 1.1067 1.0892 1.0895 1.1030 1.1046 1.0952 1.1043 1.0889 1.1013 1.0961 1.1024</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0002 0.0007 0.0020 0.0025 0.0048 0.0089 0.0082 0.0165 0.0182 0.0082 0.0217 0.0347 0.0357 0.0364 0.0248 0.0508 0.0388 0.0720 0.0467 0.0649 0.1490 0.1599 0.1435 0.2465 0.2577 0.3294 0.2164 0.2724 0.3509 0.4310 0.2698 0.5323 0.4487 0.4658 0.8803 0.5656 1.0107 0.8265 0.6502 1.3740 1.2550 1.4026 1.0105 1.4352 1.3606 0.7077 0.8982 0.8094 1.9098 1.0502 0.6125 0.5772 2.0443 2.4834 2.8551 0.6306 2.7380 0.5471 3.6657 0.8396 3.2055 0.9076 1.7904 1.3993 0.8424 0.7533 0.8906 2.5409 3.0672 1.4462 0.8054 2.7992 1.4134 2.5401 2.4234 1.2715 0.9158 1.1579 0.9129 1.1459 1.0685 1.0972 1.1320 1.1577 0.8688 1.6454 1.1587 1.3085 1.2923 1.9405 2.0313 2.9788 3.5811 1.4589 1.3697 1.6130 3.5086 4.5415 6.9182 2.7066 2.3401 1.4837 1.6399 1.5644 2.5002 1.4043 1.3722 1.4272 1.4586 1.4950 1.3468 1.4161 1.6903 2.0544 2.9224 2.2358 9.6066 8.8366 10.3969 9.3216 10.4366 8.4148 5.4994 5.4290 5.4446 5.6439 5.4922 5.7965 6.0965 6.2177 6.2384 6.2260 6.3189 6.3346 6.2694 6.3483 6.4406 6.4520 6.4291 6.5003 6.4227 6.5352 6.5488 6.9327</array>
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      </module>
   </module>
</module>
