<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191724</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.46388"
                        y3="0.18597"
                        z3="0.74815"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.51814"
                        y3="2.37008"
                        z3="-0.69062"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.01202"
                        y3="-1.16104"
                        z3="-1.37076"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.17758"
                        y3="-0.89565"
                        z3="0.69274"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.2972"
                        y3="-1.84535"
                        z3="0.9421"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.66011"
                        y3="2.48104"
                        z3="-0.28049"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.41451"
                        y3="-1.47435"
                        z3="-0.57183"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.20706"
                        y3="2.91588"
                        z3="1.4621"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-7.18285"
                        y3="1.36781"
                        z3="-0.77648"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.06348"
                        y3="1.98853"
                        z3="0.35502"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.71938"
                        y3="1.09039"
                        z3="-0.71322"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.58088"
                        y3="2.10371"
                        z3="0.1386"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.74143"
                        y3="1.04414"
                        z3="0.5180"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.03693"
                        y3="3.26125"
                        z3="-0.44176"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.37002"
                        y3="1.15528"
                        z3="0.2959"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.83006"
                        y3="2.30883"
                        z3="-0.30607"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.66079"
                        y3="3.37577"
                        z3="-0.65696"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.58732"
                        y3="-0.38349"
                        z3="-0.31756"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.53827"
                        y3="-3.19696"
                        z3="0.41261"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.58029"
                        y3="-3.14045"
                        z3="-0.66557"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.1261"
                        y3="1.2277"
                        z3="1.19263"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.8199"
                        y3="2.58141"
                        z3="0.62281"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.62149"
                        y3="-1.10556"
                        z3="0.2520"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.44017"
                        y3="2.60741"
                        z3="0.32228"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.49563"
                        y3="-4.00485"
                        z3="-1.76616"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.6460"
                        y3="-2.2352"
                        z3="-0.56315"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.34562"
                        y3="0.71502"
                        z3="2.23992"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.19396"
                        y3="0.47532"
                        z3="0.68289"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.48239"
                        y3="-3.96695"
                        z3="-2.75536"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.6245"
                        y3="-2.19661"
                        z3="-1.55945"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.63769"
                        y3="-0.5413"
                        z3="2.77607"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.48659"
                        y3="-0.77804"
                        z3="1.2285"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.54596"
                        y3="-3.06382"
                        z3="-2.65397"/>
                  <atom elementType="C"
                        id="a34"
                        x3="4.71004"
                        y3="-1.28692"
                        z3="2.27448"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.27774"
                        y3="1.57835"
                        z3="1.37161"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.54465"
                        y3="2.98868"
                        z3="0.36099"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.19456"
                        y3="1.22506"
                        z3="-1.70019"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.15493"
                        y3="0.13788"
                        z3="0.97774"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.68899"
                        y3="4.08644"
                        z3="-0.72731"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.22943"
                        y3="4.27074"
                        z3="-1.10676"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.35646"
                        y3="2.34171"
                        z3="-1.00649"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.62385"
                        y3="0.79406"
                        z3="-1.49524"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.90492"
                        y3="-3.70122"
                        z3="1.33035"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.42051"
                        y3="-3.63842"
                        z3="0.08287"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.61733"
                        y3="3.34066"
                        z3="1.40253"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.58509"
                        y3="2.95395"
                        z3="-0.08583"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.94468"
                        y3="-2.13622"
                        z3="-1.18366"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.66332"
                        y3="-4.70038"
                        z3="-1.85831"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.70073"
                        y3="-1.55298"
                        z3="0.29033"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.50293"
                        y3="1.29571"
                        z3="2.62887"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.79615"
                        y3="0.86301"
                        z3="-0.13711"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.41818"
                        y3="-4.63819"
                        z3="-3.61012"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.44573"
                        y3="-1.48497"
                        z3="-1.4800"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.02582"
                        y3="-0.93919"
                        z3="3.58517"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.31966"
                        y3="-1.35953"
                        z3="0.83705"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.30912"
                        y3="-3.03307"
                        z3="-3.42951"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.93904"
                        y3="-2.26397"
                        z3="2.69702"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
               </bondArray>
               <formula concise="C 25 H 23 N 1 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.2693999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H23NO8/c26-20(23(27)28)13-19-11-12-21(33-24(29)31-15-17-7-3-1-4-8-17)22(14-19)34-25(30)32-16-18-9-5-2-6-10-18/h1-12,14,20,27H,13,15-16,26H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,33,31,32,29,30,27,28,25,26,14,17,10,13,22,19,21,20,12,11,16,15,18,24,23,9,3,4,8,7,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3,28.1,29.1,30.1/rA:57OOOO1OOO1O1NCCC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;s10;s12;s12;s1s13;s2s15;s14s16;s3s4s11;s5;s19;;s6s21;s1s5s7;s2s6s8;s20;s20;s21;s21;s25;s26;s27;s28;s29s30;s31s32;s10;s10;s11;s13;s14;s17;s9;s9;s19;s19;s22;s22;s3;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/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-24513.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=000191724.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000191724</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 5 5 6 6 7 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 16 17 19 19 19 20 20 21 21 21 22 22 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">15 23 16 24 18 47 18 19 23 22 24 23 24 11 41 42 11 12 35 36 18 37 13 14 15 38 17 39 16 17 40 20 43 44 25 26 22 27 28 45 46 29 48 30 49 31 50 32 51 33 52 33 53 34 54 34 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4018 1.3925 1.4033 1.3901 1.3763 0.9953 1.2045 1.4715 1.3666 1.4735 1.3666 1.2015 1.2036 1.4909 1.0156 1.0199 1.5421 1.5027 1.117 1.1099 1.5318 1.1259 1.404 1.4045 1.3937 1.0971 1.3976 1.0898 1.4088 1.397 1.0906 1.5005 1.1095 1.1058 1.402 1.402 1.5003 1.4031 1.4022 1.107 1.1075 1.3977 1.0886 1.397 1.094 1.3968 1.0948 1.3979 1.0887 1.399 1.0887 1.3986 1.0896 1.3991 1.0897 1.3986 1.0888 1.0885 1.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">15 16 18 19 22 11 11 41 11 11 11 12 12 35 9 9 9 10 10 18 10 10 13 12 12 15 12 12 17 1 1 13 2 2 15 14 14 16 3 3 4 5 5 5 20 20 43 19 19 25 22 22 27 6 6 6 21 21 45 1 1 5 2 2 6 20 20 29 20 20 30 21 21 31 21 21 32 25 25 33 26 26 33 27 27 34 28 28 34 29 29 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 2 3 5 6 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">23 24 47 23 24 41 42 42 12 35 36 35 36 36 10 18 37 18 37 37 13 14 14 15 38 38 17 39 39 13 16 16 15 17 17 16 40 40 4 11 11 20 43 44 43 44 44 25 26 26 27 28 28 21 45 46 45 46 46 5 7 7 6 8 8 29 48 48 30 49 49 31 50 50 32 51 51 33 52 52 33 53 53 34 54 54 34 55 55 30 56 56 32 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">116.9493 116.4238 112.8817 115.1927 115.2111 110.8444 110.4662 107.8128 111.3777 109.5731 110.1306 110.3941 111.0652 104.0553 109.7878 105.9405 113.4603 110.1696 109.8352 107.5374 119.5455 120.3168 120.1375 119.0174 120.7491 120.2326 120.8316 120.04 119.1281 121.9717 117.1477 120.6999 121.4041 117.9784 120.317 118.9654 121.3473 119.6789 120.4379 108.6227 130.9274 109.7388 100.0184 109.3865 112.4576 113.7578 110.593 119.9283 119.9791 120.0879 119.9758 120.0982 119.9257 109.3905 109.5408 100.0495 112.8712 113.9247 110.2685 104.2453 127.1358 128.5941 104.7691 127.2516 127.9006 119.7496 120.4346 119.8147 119.8776 119.8449 120.2728 119.9218 119.9678 120.1076 119.9075 120.2614 119.8311 120.1946 119.8202 119.9839 120.1087 119.6016 120.2892 120.1308 119.7376 120.1315 120.1254 119.914 119.9606 119.9792 119.9756 120.0445 119.9853 120.0183 119.9963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="131">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">23 23 15 15 24 24 16 16 47 47 23 23 23 19 19 24 24 24 22 22 41 41 41 42 42 42 12 12 12 35 35 35 36 36 36 11 11 35 35 36 36 9 9 10 10 37 37 10 10 14 14 10 10 13 13 12 12 38 38 12 12 39 39 1 1 13 13 2 2 15 15 5 5 43 43 44 44 19 19 26 26 19 19 25 25 27 27 27 28 28 28 22 22 28 28 22 22 27 27 20 20 48 48 20 20 49 49 21 21 50 50 21 21 51 51 25 25 52 52 26 26 53 53 27 27 54 54 28 28 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">15 15 23 23 16 16 24 24 18 18 19 19 19 23 23 22 22 22 24 24 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 25 25 25 25 26 26 26 26 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">13 16 5 7 15 17 6 8 4 11 20 43 44 1 7 21 45 46 2 8 10 18 37 10 18 37 9 18 37 9 18 37 9 18 37 13 14 13 14 13 14 3 4 3 4 3 4 15 38 15 38 17 39 17 39 1 16 1 16 16 40 16 40 2 17 2 17 14 40 14 40 25 26 25 26 25 26 29 48 29 48 30 49 30 49 6 45 46 6 45 46 31 50 31 50 32 51 32 51 33 52 33 52 33 53 33 53 34 54 34 54 34 55 34 55 30 56 30 56 29 56 29 56 32 57 32 57 31 57 31 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">60.8335 -124.0224 -174.6599 3.6433 -78.7425 107.5352 173.8932 -9.1462 0.5891 179.4636 85.9497 -155.6572 -39.5017 -167.6741 14.0566 87.0905 -37.1131 -152.9759 -175.2119 7.8541 59.2696 178.2069 -64.0456 178.7079 -62.3547 55.3927 -160.2543 83.4439 -34.8348 77.3098 -38.992 -157.2707 -36.5721 -152.8739 88.8474 -77.3228 102.5375 44.6389 -135.5008 159.5273 -20.6124 69.5772 -111.7071 -171.7378 6.9779 -52.0558 126.6599 179.152 -0.5134 -0.7086 179.626 -179.5272 0.6978 0.3323 -179.4426 174.6615 -0.3129 -5.6714 179.3543 1.0675 -179.989 -179.1555 -0.2121 12.946 -173.4769 -171.8446 1.7326 171.7084 -7.253 -2.0849 178.9536 -145.2674 35.5214 104.3487 -74.8625 -22.3619 158.4268 -178.761 1.6374 0.4493 -179.1522 179.1575 -1.6339 -0.0525 179.1561 -77.9178 44.312 171.072 102.2766 -135.4936 -8.7336 -179.5386 1.0619 0.2673 -179.1322 179.1655 -0.8815 -0.6402 179.3128 -0.4601 179.9547 179.144 -0.4413 -0.3355 179.4335 -179.5407 0.2284 0.2551 -179.6232 179.6537 -0.2246 0.492 -179.6091 -179.4612 0.4378 0.0739 -179.619 179.6585 -0.0344 0.3257 -179.9816 -179.4418 0.2509 -0.4047 179.7053 179.4732 -0.4168 0.03 179.92 -179.869 0.0211</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">295</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 31375 NPrTT= 162379 LenC2= 24508 LenP2D= 72371.</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= 386 RedAO= T EigKep= 4.32D-04 NBF= 386</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 25 out of a maximum of 295</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="285">2.69214 2.65347 2.69210 2.65470 2.64948 1.88139 2.35687 2.85788 2.59950 2.85508 2.59982 2.35292 2.35304 2.79734 1.93526 1.93629 2.93563 2.87878 2.08636 2.09127 2.89978 2.11028 2.67985 2.68134 2.65353 2.06675 2.66793 2.07128 2.66989 2.65387 2.06706 2.85674 2.08099 2.08513 2.67761 2.68200 2.85788 2.68264 2.67840 2.08666 2.08024 2.67040 2.07073 2.66648 2.07197 2.66707 2.07026 2.67089 2.07317 2.67183 2.07036 2.67481 2.07046 2.67525 2.07040 2.67293 2.07072 2.07102 2.07143 2.07168 2.04470 1.91031 2.00484 2.00794 1.98348 1.98603 1.97389 1.98606 1.88586 1.87157 1.94231 1.90131 1.87217 1.92103 1.85220 1.98258 1.94670 1.89693 1.86420 2.11037 2.10046 2.07231 2.09315 2.09401 2.09593 2.11525 2.08653 2.08135 2.13732 2.03488 2.10937 2.11072 2.07729 2.09171 2.08429 2.12374 2.07515 2.12998 1.91746 2.23549 1.95029 1.77049 1.88846 1.96293 1.95290 1.92969 2.10106 2.09840 2.08372 2.10375 2.09750 2.08186 1.94272 1.87518 1.80043 1.95382 1.95275 1.93175 1.84227 2.21412 2.22679 1.85234 2.20082 2.22937 2.10045 2.08463 2.09795 2.09899 2.08946 2.09448 2.09762 2.08923 2.09628 2.10394 2.08758 2.09166 2.09474 2.09282 2.09558 2.09631 2.09084 2.09603 2.09940 2.08601 2.09775 2.09286 2.09425 2.09607 2.09208 2.09573 2.09535 2.09063 2.09750 2.09505 1.01771 -2.18428 -3.13501 0.00134 -1.14249 2.08857 2.96276 -0.21520 -0.00220 -3.12120 1.38045 -2.80777 -0.77716 -3.02294 0.12395 1.69593 -0.44890 -2.49049 3.13810 0.03367 0.89495 3.00377 -1.23651 -3.09529 -0.98647 1.05644 -2.80950 1.42263 -0.62808 1.30732 -0.74375 -2.79445 -0.70572 -2.75679 1.47569 -1.38035 1.75157 0.75523 -2.39603 2.81584 -0.33542 1.11884 -1.99841 -3.07218 0.09375 -1.00182 2.16411 3.11746 -0.00951 -0.01462 -3.14159 -3.13508 0.01834 -0.00294 -3.13271 3.10572 0.02704 -0.05051 -3.12919 0.00833 -3.13540 3.13814 -0.00560 0.12797 -3.10382 -3.07298 -0.02159 3.05693 -0.08258 0.00381 -3.13570 -1.93769 1.20907 2.36749 -0.76893 0.18309 -2.95333 -3.12549 0.03461 0.01098 -3.11211 3.13394 -0.03199 -0.00254 3.11472 -1.29784 0.80118 2.98113 1.85677 -2.32740 -0.14745 -3.12509 0.02815 0.00361 -3.12634 3.11894 -0.02058 -0.00980 3.13386 -0.00898 -3.14107 3.11397 -0.01812 -0.00791 3.13116 -3.12510 0.01397 0.00634 3.14125 3.13625 -0.01203 0.00603 -3.13110 -3.13764 0.00842 -0.00153 -3.13612 3.13054 -0.00404 0.00996 -3.13864 -3.12911 0.00548 -0.01016 3.12695 3.13817 -0.00791 0.00398 -3.13314 3.14110 0.00399</array>
                     </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">0.000054 0.000012 0.006712 0.001689</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">-1.707172e-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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 5 5 6 6 7 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 16 17 19 19 19 20 20 21 21 21 22 22 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">15 23 16 24 18 47 18 19 23 22 24 23 24 11 41 42 11 12 35 36 18 37 13 14 15 38 17 39 16 17 40 20 43 44 25 26 22 27 28 45 46 29 48 30 49 31 50 32 51 33 52 33 53 34 54 34 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4246 1.4041 1.4246 1.4048 1.402 0.9956 1.2472 1.5122 1.3756 1.511 1.3758 1.2451 1.2451 1.4802 1.0241 1.0246 1.5535 1.5234 1.1041 1.1067 1.5346 1.1167 1.4181 1.4189 1.4042 1.0937 1.4118 1.0961 1.4129 1.4044 1.0938 1.5117 1.1012 1.1034 1.4169 1.4192 1.5123 1.4196 1.4173 1.1042 1.1008 1.4131 1.0958 1.411 1.0964 1.4114 1.0955 1.4134 1.0971 1.4139 1.0956 1.4154 1.0956 1.4157 1.0956 1.4144 1.0958 1.0959 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">15 16 18 19 22 11 11 41 11 11 11 12 12 35 9 9 9 10 10 18 10 10 13 12 12 15 12 12 17 1 1 13 2 2 15 14 14 16 3 3 4 5 5 5 20 20 43 19 19 25 22 22 27 6 6 6 21 21 45 1 1 5 2 2 6 20 20 29 20 20 30 21 21 31 21 21 32 25 25 33 26 26 33 27 27 34 28 28 34 29 29 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 2 3 5 6 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">23 24 47 23 24 41 42 42 12 35 36 35 36 36 10 18 37 18 37 37 13 14 14 15 38 38 17 39 39 13 16 16 15 17 17 16 40 40 4 11 11 20 43 44 43 44 44 25 26 26 27 28 28 21 45 46 45 46 46 5 7 7 6 8 8 29 48 48 30 49 49 31 50 50 32 51 51 33 52 52 33 53 53 34 54 54 34 55 55 30 56 56 32 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">118.6945 117.1581 109.4603 114.8744 115.043 113.6565 113.802 113.0989 113.7958 108.0542 107.2366 111.2815 108.9386 107.2611 110.0688 106.1226 113.5991 111.5345 108.6854 106.8075 120.9128 120.3507 118.7343 119.9309 119.9777 120.0862 121.1937 119.5534 119.2495 122.4537 116.5984 120.8559 120.9419 119.0115 119.8471 119.4218 121.6781 118.9 122.0423 109.8545 128.0882 111.74 101.4394 108.2076 112.4666 111.8937 110.5622 120.3881 120.2231 119.3883 120.5324 120.1809 119.2826 111.3106 107.4351 103.1461 111.9492 111.8897 110.685 105.5567 126.8608 127.5818 106.127 126.1011 127.7336 120.348 119.4409 120.2025 120.2626 119.7202 120.0026 120.1845 119.7043 120.1078 120.5455 119.6107 119.8437 120.0192 119.9112 120.0674 120.1099 119.7949 120.095 120.2862 119.5184 120.1943 119.9135 119.9928 120.0932 119.8676 120.0757 120.0555 119.7839 120.1792 120.0364</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="130">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">23 23 15 15 24 24 16 16 47 47 23 23 23 19 19 24 24 24 22 22 41 41 41 42 42 42 12 12 12 35 35 35 36 36 36 11 11 35 35 36 36 9 9 10 10 37 37 10 10 14 14 10 10 13 13 12 12 38 38 12 12 39 39 1 1 13 13 2 2 15 15 5 5 43 43 44 44 19 19 26 26 19 19 25 25 27 27 27 28 28 28 22 22 28 28 22 22 27 27 20 20 48 48 20 20 49 49 21 21 50 50 21 21 51 51 25 25 52 52 26 26 53 53 27 27 54 54 28 28 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">15 15 23 23 16 16 24 24 18 18 19 19 19 23 23 22 22 22 24 24 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 25 25 25 25 26 26 26 26 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">13 16 5 7 15 17 6 8 4 11 20 43 44 1 7 21 45 46 2 8 10 18 37 10 18 37 9 18 37 9 18 37 9 18 37 13 14 13 14 13 14 3 4 3 4 3 4 15 38 15 38 17 39 17 39 1 16 1 16 16 40 16 40 2 17 2 17 14 40 14 40 25 26 25 26 25 26 29 48 29 48 30 49 30 49 6 45 46 6 45 46 31 50 31 50 32 51 32 51 33 52 33 52 33 53 33 53 34 54 34 54 34 55 34 55 30 56 30 56 29 56 29 56 32 57 32 57 31 57 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">58.4117 -125.0504 -179.6832 0.0196 -65.5006 119.6394 169.7831 -12.3317 -0.1259 -178.824 79.1223 -160.849 -44.5031 -173.2122 7.0879 97.1654 -25.7261 -142.698 179.8049 1.9656 51.2084 172.0317 -70.9195 -177.3883 -56.565 60.4838 -160.9924 81.4919 -35.999 74.8858 -42.6299 -160.1208 -40.4485 -157.9642 84.5449 -79.084 100.3653 43.2775 -137.2732 161.3325 -19.2182 64.1341 -114.4637 -175.9937 5.4085 -57.3751 124.0271 178.6164 -0.5519 -0.8417 -180.01 -179.622 1.0453 -0.1608 -179.4935 177.94 1.5463 -2.8926 -179.2863 0.4725 -179.6509 179.8071 -0.3162 7.3546 -177.8281 -176.0484 -1.2311 175.1339 -4.7462 0.2166 -179.6635 -111.0248 69.2637 135.6497 -44.0618 10.4942 -169.2173 -179.0894 1.9728 0.6245 -178.3133 179.5715 -1.8191 -0.1429 178.4665 -74.3769 45.8853 170.7991 106.366 -133.3718 -8.458 -179.0509 1.6141 0.2128 -179.1221 178.7046 -1.1809 -0.5619 179.5527 -0.5116 -179.9649 178.418 -1.0353 -0.4513 179.4057 -179.0568 0.8002 0.3565 179.9773 179.6888 -0.6904 0.3406 -179.3981 -179.7742 0.4871 -0.0861 -179.6852 179.3663 -0.2328 0.5665 -179.8343 -179.2902 0.309 -0.5802 179.1643 179.8016 -0.4539 0.2321 -179.5128 179.9705</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.463876"
                                 y3="0.185969"
                                 z3="0.748148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.518139"
                                 y3="2.370081"
                                 z3="-0.690624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.012022"
                                 y3="-1.161036"
                                 z3="-1.370759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.177576"
                                 y3="-0.895646"
                                 z3="0.69274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.297204"
                                 y3="-1.845347"
                                 z3="0.942103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.660109"
                                 y3="2.481035"
                                 z3="-0.280488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.414506"
                                 y3="-1.474352"
                                 z3="-0.571827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.20706"
                                 y3="2.915883"
                                 z3="1.4621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-7.182852"
                                 y3="1.367809"
                                 z3="-0.776478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.063479"
                                 y3="1.988527"
                                 z3="0.35502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.719385"
                                 y3="1.090392"
                                 z3="-0.713224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.580877"
                                 y3="2.103705"
                                 z3="0.138599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.741434"
                                 y3="1.044139"
                                 z3="0.517996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.036929"
                                 y3="3.261252"
                                 z3="-0.441755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.370018"
                                 y3="1.155276"
                                 z3="0.2959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.830057"
                                 y3="2.30883"
                                 z3="-0.306073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.66079"
                                 y3="3.375768"
                                 z3="-0.656964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.587316"
                                 y3="-0.383491"
                                 z3="-0.317562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.538274"
                                 y3="-3.19696"
                                 z3="0.412614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.580286"
                                 y3="-3.140452"
                                 z3="-0.665572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.1261"
                                 y3="1.227701"
                                 z3="1.19263">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a22"
                                 x3="3.819904"
                                 y3="2.581411"
                                 z3="0.622805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.621491"
                                 y3="-1.105556"
                                 z3="0.252001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.440173"
                                 y3="2.607407"
                                 z3="0.322281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.495626"
                                 y3="-4.004853"
                                 z3="-1.766156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.6460"
                                 y3="-2.235201"
                                 z3="-0.563148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.34562"
                                 y3="0.715017"
                                 z3="2.23992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.193961"
                                 y3="0.475318"
                                 z3="0.682892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.482394"
                                 y3="-3.966951"
                                 z3="-2.755356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.624503"
                                 y3="-2.196613"
                                 z3="-1.55945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.637685"
                                 y3="-0.541299"
                                 z3="2.776071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.486587"
                                 y3="-0.778035"
                                 z3="1.228503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.545956"
                                 y3="-3.063823"
                                 z3="-2.653974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.71004"
                                 y3="-1.28692"
                                 z3="2.27448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.27774"
                                 y3="1.578347"
                                 z3="1.371613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.544654"
                                 y3="2.988684"
                                 z3="0.360992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.194563"
                                 y3="1.225064"
                                 z3="-1.700193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.154932"
                                 y3="0.137879"
                                 z3="0.977739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.688986"
                                 y3="4.086438"
                                 z3="-0.727311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.229427"
                                 y3="4.27074"
                                 z3="-1.106765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.356461"
                                 y3="2.341714"
                                 z3="-1.006491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.623851"
                                 y3="0.794063"
                                 z3="-1.495235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.904915"
                                 y3="-3.701215"
                                 z3="1.330346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.420507"
                                 y3="-3.638422"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.617326"
                                 y3="3.340657"
                                 z3="1.402534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.585085"
                                 y3="2.953954"
                                 z3="-0.085825">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-5.944681"
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                           </atom>
                           <atom elementType="H"
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                                 x3="0.663319"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.700725"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.502925"
                                 y3="1.295706"
                                 z3="2.628874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.796154"
                                 y3="0.86301"
                                 z3="-0.13711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.418183"
                                 y3="-4.638192"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.44573"
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
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                           <atom elementType="H"
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                           <atom elementType="H"
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                                 x3="4.309115"
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                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.939035"
                                 y3="-2.263972"
                                 z3="2.697019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a42" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 23 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.2693999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H23NO8/c26-20(23(27)28)13-19-11-12-21(33-24(29)31-15-17-7-3-1-4-8-17)22(14-19)34-25(30)32-16-18-9-5-2-6-10-18/h1-12,14,20,27H,13,15-16,26H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,33,31,32,29,30,27,28,25,26,14,17,10,13,22,19,21,20,12,11,16,15,18,24,23,9,3,4,8,7,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3,28.1,29.1,30.1/rA:57OOOO1OOO1O1NCCC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;s10;s12;s12;s1s13;s2s15;s14s16;s3s4s11;s5;s19;;s6s21;s1s5s7;s2s6s8;s20;s20;s21;s21;s25;s26;s27;s28;s29s30;s31s32;s10;s10;s11;s13;s14;s17;s9;s9;s19;s19;s22;s22;s3;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1836817 0.0745677 0.0599634</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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                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 y3="2.689886"
                                 z3="1.00072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.457358"
                                 y3="-0.940441"
                                 z3="0.430733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.422541"
                                 y3="2.710584"
                                 z3="0.460027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.880917"
                                 y3="-3.631876"
                                 z3="-1.763474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.904643"
                                 y3="-2.775564"
                                 z3="-0.683268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.454681"
                                 y3="0.53996"
                                 z3="2.321104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.511959"
                                 y3="0.815603"
                                 z3="1.023426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.587036"
                                 y3="-3.767177"
                                 z3="-2.98001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.607072"
                                 y3="-2.901124"
                                 z3="-1.900589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.901835"
                                 y3="-0.726727"
                                 z3="2.754104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.9633"
                                 y3="-0.449687"
                                 z3="1.462699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="2.951373"
                                 y3="-3.402902"
                                 z3="-3.050258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.158754"
                                 y3="-1.222816"
                                 z3="2.331977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.381245"
                                 y3="1.611827"
                                 z3="1.159288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.619998"
                                 y3="2.935323"
                                 z3="-0.006962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.236597"
                                 y3="1.068769"
                                 z3="-1.852607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.098685"
                                 y3="0.279856"
                                 z3="1.008078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.788917"
                                 y3="4.018079"
                                 z3="-1.096349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.301087"
                                 y3="4.302451"
                                 z3="-1.39635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.479162"
                                 y3="2.166555"
                                 z3="-1.123062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.706734"
                                 y3="0.53542"
                                 z3="-1.580776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.369784"
                                 y3="-3.388313"
                                 z3="1.557509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.199215"
                                 y3="-3.510218"
                                 z3="0.65913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.405892"
                                 y3="3.291123"
                                 z3="1.839758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.591982"
                                 y3="3.236136"
                                 z3="0.468639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.980336"
                                 y3="-2.300714"
                                 z3="-1.102656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.183074"
                                 y3="-3.888823"
                                 z3="-1.712164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.409972"
                                 y3="-2.372182"
                                 z3="0.202228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.479271"
                                 y3="0.918827"
                                 z3="2.645478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.135255"
                                 y3="1.412679"
                                 z3="0.346253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.07353"
                                 y3="-4.14615"
                                 z3="-3.870515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.661095"
                                 y3="-2.606789"
                                 z3="-1.953805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.271761"
                                 y3="-1.321358"
                                 z3="3.424762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.937265"
                                 y3="-0.828546"
                                 z3="1.13317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.498535"
                                 y3="-3.502599"
                                 z3="-3.994584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.510334"
                                 y3="-2.200888"
                                 z3="2.680268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a42" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 23 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.2693999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H23NO8/c26-20(23(27)28)13-19-11-12-21(33-24(29)31-15-17-7-3-1-4-8-17)22(14-19)34-25(30)32-16-18-9-5-2-6-10-18/h1-12,14,20,27H,13,15-16,26H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,33,31,32,29,30,27,28,25,26,14,17,10,13,22,19,21,20,12,11,16,15,18,24,23,9,3,4,8,7,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3,28.1,29.1,30.1/rA:57OOOO1OOO1O1NCCC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;s10;s12;s12;s1s13;s2s15;s14s16;s3s4s11;s5;s19;;s6s21;s1s5s7;s2s6s8;s20;s20;s21;s21;s25;s26;s27;s28;s29s30;s31s32;s10;s10;s11;s13;s14;s17;s9;s9;s19;s19;s22;s22;s3;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1713365 0.0723221 0.0576881</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= 370 370 370 370 370 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 31375 NPrTT= 162379 LenC2= 24218 LenP2D= 70965.</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= 386 RedAO= T EigKep= 4.74D-04 NBF= 386</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386</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= 370 370 370 370 370 MxSgAt= 57 MxSgA2= 57.</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">-1620.29386439855</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.15497270305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.138891695497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.71158668228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.556613979229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.73415894165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022572259371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.94673787204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212578930388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.95548297073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008745098688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.95631301827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000830047542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.95649116756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178149290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.95650176508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010597519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.95642492715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000076837930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.95644198010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017052954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.95643449137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007488731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.95644298404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008492671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.95644328418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000300138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.95644328696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.95644328745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.95644328732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000124</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">-1620.95644329</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.615013021700e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.082195499891e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.069781766622e+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=      470284 IEndB=      470284 NGot=   939524096 MDV=   939219835</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939219835 LenY=   939070398</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.08612122e-01 -3.03855685e-01 -8.56777548e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006493513 0.002465473 0.002862543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003523428 -0.003366670 -0.003866864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011884205 -0.008995472 -0.024904593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023174248 -0.019119211 0.062788531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001615245 0.004128156 0.006804241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005156377 -0.000216210 -0.010124229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041035976 -0.020829120 -0.045506530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014423205 0.014996724 0.060001084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005353235 -0.005195848 -0.002412833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008520398 0.002004249 0.012333840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004850052 0.003618450 0.003814676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006893104 0.001655850 0.003613760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000860928 -0.005597333 0.003543697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002470596 0.006027446 -0.001191858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002118430 0.010160115 -0.001511118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008321395 0.001512663 -0.002222303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002061662 0.001996379 -0.003107780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013306206 0.019585279 -0.048298300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000118325 -0.007615327 0.013888071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007612372 -0.004193169 0.001737069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004225055 0.011019154 -0.002359961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010643881 0.008937867 -0.004914657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035504589 0.016171165 0.040505331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012562921 -0.010947945 -0.053602774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003732403 -0.003614629 -0.000256465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001730042 0.007556523 0.008524465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009221935 0.004878945 0.007138242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003838575 0.001042300 -0.003775032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025581 -0.006937318 -0.008328197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007113696 0.006188010 0.000594484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006189665 -0.003625773 0.007741904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008744042 -0.005636363 -0.003756409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007162916 0.000025937 -0.007360503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002911332 -0.009163945 0.005018840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000136321 -0.001092427 -0.007865238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001781175 -0.001609142 -0.005373609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002454270 -0.001227949 0.006417806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000894118 0.003111879 0.000418092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003357137 0.002588173 -0.000066893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002025966 0.000880731 -0.001470427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001312579 0.013393891 0.002073740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005199133 -0.008909338 -0.003211898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001541698 -0.004272578 -0.005366675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002549643 -0.001587152 -0.000992519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000594721 -0.001504214 -0.000695257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003213563 -0.002580003 0.007838925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001037959 0.002646898 0.003275037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004658703 -0.002937613 0.000034763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000314101 -0.000275810 -0.000528786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000931482 0.000229731 0.000342298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002719414 0.003020212 -0.003646032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000291534 -0.002852120 -0.003996968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002460308 0.002249780 0.000296050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002067947 -0.001334907 0.002805004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003608760 -0.002746082 -0.001547622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003430052 0.000143121 -0.003802294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001075956 -0.004251432 0.001652134</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062788531</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012480390</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">-1620.97951290506</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97949872375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014181317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97956722963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068505886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97956357187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003657764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97957030847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006736605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97958321201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012903534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97958425905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001047046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97958426944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97958426984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97958426995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97958426990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-1620.97958427</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.613384580806e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.068765014541e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.003834833442e+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=      470284 IEndB=      470284 NGot=   939524096 MDV=   939219835</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939219835 LenY=   939070398</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="386">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386</array>
                     <array dataType="xsd:string" dictRef="x:label" size="386">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="386">-18.822932 -18.819807 -18.818566 -18.814754 -18.812153 -18.776358 -18.769556 -18.765084 -13.987599 -10.076087 -10.072516 -10.043469 -9.978899 -9.977734 -9.965508 -9.962590 -9.958108 -9.925883 -9.920935 -9.919398 -9.918975 -9.916079 -9.913333 -9.913163 -9.912596 -9.912279 -9.910261 -9.909867 -9.909711 -9.908940 -9.908188 -9.907787 -9.906864 -9.906496 -1.052005 -1.045740 -1.025044 -0.977706 -0.966671 -0.946311 -0.945565 -0.942464 -0.822704 -0.793919 -0.783215 -0.780794 -0.726524 -0.714885 -0.708675 -0.691996 -0.678829 -0.676258 -0.673690 -0.647322 -0.641908 -0.622512 -0.596769 -0.576200 -0.554177 -0.551544 -0.548442 -0.540318 -0.530450 -0.527346 -0.506101 -0.489109 -0.487743 -0.468087 -0.465862 -0.463255 -0.453932 -0.450862 -0.439059 -0.435393 -0.428402 -0.424770 -0.421497 -0.420837 -0.415937 -0.414615 -0.407157 -0.403360 -0.401487 -0.396600 -0.386061 -0.380568 -0.379091 -0.376771 -0.374742 -0.372453 -0.371469 -0.369081 -0.359274 -0.356339 -0.350447 -0.338656 -0.333634 -0.332378 -0.324067 -0.320072 -0.317026 -0.315224 -0.313563 -0.311469 -0.305972 -0.299980 -0.297591 -0.284343 -0.282644 -0.274123 -0.264243 -0.260262 -0.247518 -0.245176 -0.244348 -0.231385 -0.229414 -0.228776 -0.227431 -0.226595 -0.217188 -0.190295 -0.062043 -0.055287 -0.052558 -0.049115 -0.046952 -0.042667 -0.038493 -0.027143 -0.022821 0.020561 0.030354 0.044434 0.067752 0.071589 0.079510 0.087250 0.089857 0.091004 0.094610 0.099418 0.100108 0.108495 0.114684 0.119459 0.120482 0.124129 0.126562 0.129217 0.133360 0.136335 0.138330 0.143087 0.146025 0.148905 0.149922 0.151218 0.153938 0.159287 0.161307 0.165932 0.169893 0.178651 0.183318 0.185192 0.189425 0.193168 0.200411 0.204712 0.209458 0.213590 0.219878 0.224810 0.226481 0.227736 0.233350 0.237920 0.242099 0.246425 0.249301 0.254177 0.263358 0.266536 0.274904 0.276818 0.278247 0.286588 0.290437 0.292645 0.295113 0.306387 0.310299 0.312147 0.316697 0.318013 0.322986 0.327101 0.329013 0.335596 0.339119 0.340503 0.349556 0.349848 0.354871 0.356258 0.361881 0.364389 0.368570 0.370504 0.371311 0.372077 0.376466 0.380283 0.381988 0.386278 0.389602 0.394921 0.396865 0.398056 0.401374 0.407015 0.413171 0.413586 0.419098 0.423674 0.427210 0.430504 0.434373 0.440455 0.442838 0.447785 0.455331 0.460148 0.470975 0.474496 0.477150 0.479823 0.486189 0.488366 0.491979 0.494793 0.500927 0.503988 0.508766 0.512303 0.517681 0.523450 0.528477 0.550034 0.556828 0.565858 0.584979 0.595496 0.598722 0.604001 0.607802 0.613116 0.614831 0.618042 0.620238 0.626269 0.638312 0.643014 0.653294 0.656011 0.663415 0.670246 0.679776 0.685405 0.693181 0.694593 0.703448 0.708296 0.715927 0.725263 0.741529 0.750101 0.760388 0.765826 0.782434 0.786993 0.794973 0.808969 0.816611 0.828416 0.840228 0.845050 0.857284 0.867772 0.877855 0.880028 0.891464 0.892720 0.896413 0.904600 0.911040 0.925336 0.927595 0.928201 0.947157 0.953539 0.957908 0.965970 0.974983 0.981312 0.986030 0.991285 0.996147 1.002974 1.003574 1.008704 1.016727 1.022647 1.045515 1.053928 1.085903 1.095023 1.109311 1.112958 1.124194 1.129230 1.144011 1.144981 1.150621 1.162716 1.176881 1.188089 1.192345 1.236705 1.251201 1.256216 1.264383 1.280425 1.324540 1.345582 1.355936 1.363445 1.392838 1.398788 1.433936 1.481944 1.494338 1.521052 1.599486 1.660467 1.690831 1.713551 1.717873 1.747125 1.774920 1.791524 22.281256 22.295121 22.324764 22.340366 22.366599 22.390242 22.516259 22.522451 22.528997 22.550326 22.558456 22.574062 22.591401 22.593882 22.602212 22.644875 22.651962 22.653551 22.667419 22.673973 22.676258 22.703277 22.773144 22.782184 22.784908 31.468574 41.449558 41.497246 41.504945 41.520270 41.527578 41.535206 41.542990 41.553663</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="386">29.114825 29.115015 29.116022 29.115400 29.115581 29.116814 29.116937 29.116882 22.049406 15.958869 15.958779 15.957243 15.955007 15.955378 15.957804 15.957635 15.959067 15.955623 15.955308 15.954170 15.955188 15.954817 15.955208 15.955860 15.956118 15.952577 15.955971 15.956220 15.955685 15.954892 15.955962 15.955778 15.954672 15.954507 2.430699 2.465725 2.512589 2.615574 2.714301 2.835580 2.858643 2.836014 1.745548 1.594822 1.504235 1.505919 1.659144 1.637918 1.619532 1.732210 1.609263 1.609485 1.757782 1.774151 1.730749 1.694681 1.791881 1.801190 1.592069 1.435169 1.488321 1.701147 1.640230 1.597777 1.659926 1.704837 1.658700 1.225147 1.174130 1.127153 1.374389 1.371851 1.889837 1.756611 1.578837 1.949276 1.571892 1.713318 1.694446 1.773497 1.549164 1.650586 1.522688 1.533895 1.586464 1.477045 1.359882 1.403490 1.396251 1.364398 1.618675 1.521870 1.936878 1.782726 1.467655 1.790882 1.296155 1.547978 1.242646 1.611912 1.489948 1.687141 1.499235 1.606641 1.631555 1.568125 1.486398 2.402468 2.305266 2.169753 2.303217 2.305858 2.457461 2.362965 2.436455 1.211315 1.371935 1.257779 1.241363 1.276288 1.683538 1.684928 2.248113 1.645700 1.580664 1.737008 1.619983 1.374261 1.392786 2.387345 2.518191 2.500033 1.536631 2.383504 1.950721 1.434982 1.893856 1.692403 1.444753 1.251906 1.690444 1.376308 1.555626 1.589394 1.910905 1.606925 1.386199 1.273684 1.201212 1.386055 1.420528 1.440883 1.262810 1.499476 1.432221 1.556578 1.563345 1.599033 1.258120 1.342128 1.814900 1.454153 1.612659 1.404909 1.397647 1.478325 1.971706 2.002427 1.905049 1.358195 1.937792 1.960786 1.350208 1.762546 1.630272 1.578544 1.527739 1.589018 1.714523 1.462739 1.417685 1.501243 1.525376 1.442655 1.442884 1.431046 1.282699 1.618795 1.616906 1.505193 1.444553 1.536064 1.450225 1.457475 1.796978 1.621791 1.590260 1.750707 1.673756 1.878425 1.928359 1.939245 1.783989 1.886277 1.677070 1.742863 1.703218 1.834142 1.875422 1.747463 1.751751 1.769347 1.869540 1.759546 1.747041 1.928481 1.791871 1.998717 1.843551 1.875406 1.804038 1.776603 1.756868 2.049555 1.989990 1.864016 2.021516 2.156464 2.000731 2.039085 2.021276 1.930177 2.013171 2.200912 2.057841 2.055155 2.347235 2.627112 2.710040 2.028912 2.160948 1.933052 2.121221 2.066456 1.958024 2.162872 2.010860 1.980478 2.076681 2.032601 2.081445 2.217983 2.224093 2.599590 2.389057 2.530606 2.839103 2.649265 2.661949 2.897198 2.516531 2.639784 2.312582 2.517276 2.228700 2.308320 1.891678 2.251948 2.081026 2.441207 2.425982 2.292322 2.146499 2.336180 2.719395 2.427955 2.652172 2.505889 2.356526 2.544355 2.590248 2.445371 2.487312 2.659082 2.752310 2.666303 2.740969 2.675111 2.780617 2.782933 2.712677 2.928689 2.866479 2.913875 2.817331 2.841622 2.864446 2.848326 2.904668 2.881500 2.811371 2.937448 2.935066 2.810335 2.753155 2.979962 2.930286 2.970302 2.896587 2.948130 2.941346 2.899056 2.957128 2.924513 2.832889 3.015139 2.864573 2.825480 2.842110 2.868158 2.858764 2.699377 2.739410 2.999375 2.788386 2.901858 2.642970 2.603873 2.692933 3.023288 3.007811 2.848475 2.915399 2.839424 3.079524 2.806842 2.815598 2.806805 3.124388 3.047020 3.178254 3.065452 2.953146 2.965624 4.778822 5.128125 5.113967 5.167098 5.222903 5.148816 5.340170 5.463214 57.406852 57.408854 57.406477 57.396034 57.395623 57.404717 57.409580 57.409038 57.411122 57.405864 57.406371 57.407170 57.397729 57.398236 57.399984 57.394833 57.388692 57.388234 57.383592 57.395582 57.395881 57.399117 57.381536 57.382248 57.386227 80.072620 105.854011 105.846146 105.847772 105.843816 105.843370 105.842923 105.843326 105.840662</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.613384580806D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT28019.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-20T00:11:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="386">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="386">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="386">1.13229 0.85935 0.94513 0.89971 1.21871 0.99977 1.23943 0.38978 0.16254 0.42497 1.13229 0.85935 0.94662 0.89493 0.99416 1.29894 1.16387 0.15960 0.45505 0.35099 1.13230 0.85944 0.94920 0.87865 1.25394 1.02384 1.19080 0.49675 0.23013 0.40854 1.13244 0.85922 0.97301 0.83762 1.03629 1.26504 1.11337 0.34632 0.38342 0.26324 1.13235 0.85930 0.95119 0.88683 1.19080 1.04298 1.20444 0.36679 0.20832 0.39235 1.13237 0.85927 0.95394 0.88110 0.97206 1.28048 1.18121 0.12870 0.46722 0.35797 1.13246 0.85920 0.97522 0.83126 1.08992 1.25695 1.06670 0.30341 0.38352 0.29554 1.13245 0.85920 0.97253 0.83791 1.28222 1.06041 1.07344 0.40158 0.37451 0.22080 1.15941 0.83098 0.84277 0.81532 0.92480 0.96518 1.16440 0.22295 0.18708 0.47030 1.17422 0.81414 0.71842 0.71100 0.87438 0.91285 0.90496 0.10469 0.22881 0.17440 1.17438 0.81407 0.73540 0.58844 0.81213 0.85075 0.92547 -0.00286 0.08743 0.19258 1.17436 0.81393 0.75616 0.38150 0.91106 0.89715 0.79240 -0.17060 -0.23724 0.12653 1.17430 0.81388 0.74903 0.57240 0.90938 0.93061 0.80799 0.08365 0.20929 0.24098 1.17435 0.81401 0.75015 0.55626 0.92359 0.90781 0.79990 0.15102 0.15710 0.22500 1.17434 0.81384 0.76833 0.30635 0.89383 0.82227 0.85228 -0.00787 -0.00907 0.13030 1.17434 0.81391 0.76578 0.34640 0.76006 0.94247 0.86709 -0.04030 0.01322 0.16225 1.17434 0.81402 0.75342 0.53486 0.92719 0.90634 0.80197 0.03225 0.15333 0.23131 1.17462 0.81387 0.81533 0.19430 0.72932 0.91601 0.80569 0.16367 0.09671 0.07070 1.17438 0.81404 0.74448 0.69280 0.95761 0.70673 0.94199 0.15168 0.09153 0.18456 1.17435 0.81396 0.75831 0.35500 0.87106 0.86745 0.87380 -0.07366 0.01055 -0.08657 1.17435 0.81399 0.75925 0.34293 0.87564 0.87410 0.86192 -0.03023 -0.10631 -0.07078 1.17437 0.81405 0.74281 0.72037 0.77386 0.94530 0.88886 0.12920 0.13471 0.19936 1.17442 0.81424 0.80520 0.11779 0.83911 0.82377 0.82646 0.10311 0.09963 0.12094 1.17443 0.81427 0.80661 0.11354 0.83230 0.80159 0.85364 0.06763 0.12776 0.11595 1.17436 0.81404 0.75240 0.54291 0.89463 0.85576 0.87867 0.20483 0.21726 0.10566 1.17435 0.81393 0.75479 0.54524 0.86401 0.85769 0.90755 0.04417 0.17825 0.17671 1.17437 0.81397 0.75374 0.56506 0.88011 0.90500 0.84189 0.19783 0.09619 0.12752 1.17437 0.81403 0.75390 0.53592 0.86753 0.89661 0.86305 0.17247 0.12783 0.23157 1.17439 0.81414 0.75663 0.50431 0.87408 0.85374 0.89396 0.03314 0.15698 0.15607 1.17438 0.81405 0.75690 0.51471 0.88965 0.85333 0.87969 0.16163 0.14956 0.00161 1.17438 0.81409 0.75583 0.52202 0.86612 0.89484 0.86164 0.10621 0.04799 0.19865 1.17438 0.81410 0.75568 0.50895 0.87418 0.89715 0.85243 0.18266 0.06899 0.10041 1.17439 0.81412 0.75500 0.53067 0.88397 0.84363 0.89306 0.13785 0.10131 0.13337 1.17439 0.81411 0.75634 0.52111 0.85829 0.91101 0.84955 0.07556 0.16410 0.11700 0.50297 0.23937 0.51157 0.27090 0.50625 0.23980 0.50515 0.18828 0.51858 0.23871 0.51277 0.23063 0.50901 0.22160 0.50389 0.20656 0.51078 0.25155 0.50952 0.24881 0.50788 0.24606 0.51320 0.25710 0.46965 0.15002 0.51959 0.24275 0.51168 0.21660 0.51107 0.20892 0.51950 0.23789 0.51950 0.25038 0.51889 0.24278 0.51777 0.24686 0.51916 0.24589 0.51957 0.24889 0.51884 0.24213</matrix>
                  </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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.271676 -0.255805 -0.423587 -0.209971 -0.235363 -0.214318 -0.194167 -0.215055 -0.583194 -0.617854 -0.177788 0.554729 -0.491509 -0.459188 0.255396 0.194772 -0.329040 0.219769 -0.459805 0.435752 0.505145 -0.522892 0.275323 0.292282 -0.440523 -0.316694 -0.355696 -0.437276 -0.217435 -0.195511 -0.241778 -0.228934 -0.267366 -0.241462 0.257651 0.217527 0.253943 0.306566 0.242713 0.256599 0.269388 0.289552 0.237673 0.241672 0.246055 0.229706 0.380337 0.237659 0.271714 0.280008 0.242607 0.230119 0.238330 0.235377 0.234947 0.231540 0.239032</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="386">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386</array>
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="386">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="386">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="386">1.13232 0.85934 0.94568 0.90458 1.20768 0.99513 1.23900 0.38996 0.17726 0.43267 1.13233 0.85934 0.94789 0.89812 0.99351 1.29661 1.14902 0.18429 0.46253 0.33986 1.13236 0.85938 0.95319 0.89189 1.24562 1.01199 1.18861 0.49232 0.22599 0.42361 1.13254 0.85915 0.97636 0.85986 1.03035 1.28159 1.06506 0.35199 0.41580 0.26404 1.13242 0.85924 0.95543 0.89474 1.15653 1.03915 1.21535 0.33598 0.23306 0.40933 1.13242 0.85924 0.95600 0.89167 0.96791 1.27210 1.17058 0.14439 0.46970 0.36164 1.13254 0.85914 0.97671 0.85530 1.09458 1.23277 1.05198 0.32188 0.38533 0.32709 1.13254 0.85914 0.97549 0.85969 1.26841 1.05913 1.05257 0.40838 0.39259 0.23917 1.15929 0.83119 0.82855 0.79349 0.91898 0.96502 1.19558 0.20952 0.20193 0.51681 1.17424 0.81414 0.72084 0.70358 0.86723 0.90267 0.91414 0.10926 0.19855 0.19234 1.17438 0.81410 0.73601 0.57789 0.81153 0.84872 0.92794 -0.01155 0.07619 0.18263 1.17440 0.81398 0.75496 0.40479 0.90148 0.87794 0.79990 -0.16643 -0.18411 0.08572 1.17433 0.81390 0.75005 0.58103 0.90193 0.91558 0.81617 0.07815 0.21121 0.24221 1.17438 0.81404 0.75020 0.56882 0.91799 0.88929 0.80636 0.15193 0.15336 0.21983 1.17438 0.81386 0.76754 0.31977 0.88004 0.82378 0.84480 -0.01651 -0.00279 0.12155 1.17438 0.81393 0.76606 0.36079 0.74707 0.92851 0.87399 -0.04325 0.01988 0.16679 1.17436 0.81405 0.75233 0.54570 0.91924 0.89096 0.81508 0.02737 0.16919 0.22440 1.17472 0.81390 0.81670 0.22300 0.71778 0.89578 0.79367 0.16700 0.09505 0.07182 1.17443 0.81403 0.74511 0.70954 0.97430 0.67338 0.93910 0.20211 0.08355 0.15958 1.17438 0.81402 0.75637 0.37071 0.90215 0.80415 0.88679 -0.17430 0.17619 -0.16103 1.17439 0.81403 0.75877 0.36627 0.89237 0.86882 0.82926 -0.12509 -0.11267 0.03692 1.17441 0.81404 0.74311 0.72450 0.80643 0.93660 0.84910 0.14063 0.13569 0.16735 1.17453 0.81427 0.80815 0.13726 0.82608 0.81021 0.80941 0.09573 0.08476 0.12808 1.17453 0.81426 0.80854 0.13426 0.81935 0.78636 0.83768 0.06565 0.13995 0.10723 1.17442 0.81404 0.75604 0.55199 0.93217 0.76920 0.90167 0.20066 0.22851 0.05563 1.17440 0.81400 0.75540 0.56006 0.90355 0.77222 0.93074 0.06013 0.21193 0.15557 1.17440 0.81401 0.75573 0.57090 0.91474 0.88869 0.80326 0.18921 0.06835 0.16285 1.17441 0.81406 0.75458 0.54991 0.89106 0.89284 0.82157 0.13411 0.15019 0.22807 1.17442 0.81416 0.75631 0.51722 0.90653 0.77793 0.92009 0.00823 0.23020 0.11805 1.17442 0.81414 0.75601 0.52252 0.92782 0.77526 0.90132 0.15760 0.21620 -0.01915 1.17442 0.81413 0.75642 0.52316 0.89003 0.89242 0.82183 0.05280 0.08645 0.21336 1.17442 0.81416 0.75537 0.52240 0.90308 0.88449 0.81689 0.16214 0.04256 0.15273 1.17443 0.81416 0.75708 0.53530 0.90714 0.76847 0.92193 0.03204 0.20755 0.11597 1.17443 0.81416 0.75576 0.53551 0.88400 0.90274 0.81326 0.03871 0.17212 0.16123 0.50747 0.23262 0.51357 0.28423 0.51088 0.24228 0.50570 0.18702 0.51572 0.24809 0.51077 0.23321 0.50079 0.22163 0.49644 0.20306 0.51368 0.26100 0.51071 0.24850 0.50698 0.24252 0.51507 0.25632 0.47117 0.14762 0.51442 0.24092 0.51341 0.22903 0.51090 0.21803 0.51583 0.25123 0.51576 0.25672 0.51562 0.25639 0.51519 0.25573 0.51590 0.25524 0.51581 0.25525 0.51574 0.25084</matrix>
                  </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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.283620 -0.263507 -0.424968 -0.236730 -0.231218 -0.225668 -0.237309 -0.247104 -0.620361 -0.596985 -0.137831 0.537372 -0.484572 -0.446200 0.273574 0.191863 -0.332687 0.230592 -0.475145 0.450575 0.496912 -0.491876 0.311503 0.312181 -0.384327 -0.338011 -0.342132 -0.410794 -0.223137 -0.226134 -0.225028 -0.228231 -0.234072 -0.251913 0.259908 0.202206 0.246846 0.307284 0.236190 0.256030 0.277582 0.300501 0.225324 0.240794 0.250496 0.228612 0.381211 0.244653 0.257557 0.271064 0.232936 0.227516 0.227989 0.229076 0.228855 0.228936 0.233423</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.00636527e-02 -4.42799690e-01 -9.26890511e-01</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">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1272 -1.1255 -2.3559</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6141</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.0962 -175.2577 -196.0019</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4126 14.2576 -6.3968</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.3558 1.1942 -19.5500 -8.4126 14.2576 -6.3968</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.4144 -17.0519 -49.5348 -64.8700 30.0496 -118.4788 -6.9555 -58.7180 -35.0507 11.5777</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14469.9881 -5967.0679 -2412.7763 781.5117 -391.5791 1157.0047 -691.1381 -1105.8924 -516.6992 -3112.7018 -3093.4820 -1332.4225 -301.0607 -149.0014 205.0990</array>
                  </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">-1620.9795843</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.74E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.869E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.6470584,0.8878561,-14.5349144,-6.2545547,10.6001748,-4.7558658</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C25H23N1O8)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0500637 -0.4427997 -0.9268905</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.37932748"
                        y3="0.40860422"
                        z3="0.81215019">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000028962 0.000032467 -0.000027929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004034 -0.000024796 0.000022489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004439 -0.000012533 -0.000010569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000023573 -0.000012079 0.000031311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000025019 0.000049075 0.000005996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004566 -0.000018648 0.000062455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005188 0.000007020 -0.000003959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021486 -0.000030410 0.000038000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000050319 0.000011345 0.000014420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009507 0.000014170 0.000020052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000056840 -0.000050202 0.000017968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008170 -0.000010569 0.000004956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003931 -0.000001335 0.000004547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002619 -0.000005982 -0.000009518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007761 0.000011884 0.000014361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006087 0.000004124 -0.000012468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007576 0.000001141 0.000004320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000038601 0.000049006 -0.000035986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010845 -0.000050200 -0.000016268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000017168 0.000022676 0.000030501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003100 -0.000013951 0.000000683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000045148 0.000021681 -0.000057352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000021966 -0.000041374 0.000018182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000045450 0.000050740 -0.000085354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000018066 -0.000003589 -0.000006849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004664 -0.000011710 -0.000013826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000016075 -0.000000243 -0.000001540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001439 -0.000009282 -0.000006380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006842 0.000005568 0.000003196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001491 -0.000000289 0.000006261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000010339 0.000002799 -0.000002664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005407 0.000002751 -0.000001099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000005163 -0.000003855 -0.000007533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000242 0.000004439 -0.000003832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002679 -0.000004738 -0.000008857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000200 -0.000003043 -0.000003499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003252 0.000009140 0.000002560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000002035 -0.000002237 -0.000005267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000007586 -0.000001811 0.000003485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000582 -0.000003430 -0.000001239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000004770 0.000001639 -0.000006082</array>
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                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
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                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
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                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
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                  <bond atomRefs2="a32 a34" order="S"/>
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                  <bond atomRefs2="a33 a56" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.2693999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H23NO8/c26-20(23(27)28)13-19-11-12-21(33-24(29)31-15-17-7-3-1-4-8-17)22(14-19)34-25(30)32-16-18-9-5-2-6-10-18/h1-12,14,20,27H,13,15-16,26H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,33,31,32,29,30,27,28,25,26,14,17,10,13,22,19,21,20,12,11,16,15,18,24,23,9,3,4,8,7,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3,28.1,29.1,30.1/rA:57OOOO1OOO1O1NCCC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;s10;s12;s12;s1s13;s2s15;s14s16;s3s4s11;s5;s19;;s6s21;s1s5s7;s2s6s8;s20;s20;s21;s21;s25;s26;s27;s28;s29s30;s31s32;s10;s10;s11;s13;s14;s17;s9;s9;s19;s19;s22;s22;s3;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191724</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H23NO8)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        y3="2.59001"
                        z3="-0.64566"/>
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                        x3="-6.08368"
                        y3="-1.35847"
                        z3="-1.40708"/>
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                        z3="-0.95737"/>
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                        x3="-5.12797"
                        y3="1.95516"
                        z3="0.14097"/>
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                        y3="0.96392"
                        z3="-0.87302"/>
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                        id="a12"
                        x3="-3.6236"
                        y3="2.12684"
                        z3="-0.02646"/>
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                        x3="-2.71904"
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                        z3="0.48059"/>
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                        x3="-3.10234"
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                        x3="-1.3377"
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                        z3="-0.37665"/>
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                        id="a17"
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                        y3="3.43084"
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                        id="a18"
                        x3="-5.58085"
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                        x3="1.53568"
                        y3="-3.14202"
                        z3="-0.60633"/>
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                        x3="4.25985"
                        y3="1.32254"
                        z3="1.45247"/>
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                        id="a22"
                        x3="3.79806"
                        y3="2.68989"
                        z3="1.00072"/>
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                        id="a23"
                        x3="-0.45736"
                        y3="-0.94044"
                        z3="0.43073"/>
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                        id="a24"
                        x3="1.42254"
                        y3="2.71058"
                        z3="0.46003"/>
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                        x3="0.88092"
                        y3="-3.63188"
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                        x3="3.60707"
                        y3="-2.90112"
                        z3="-1.90059"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.90184"
                        y3="-0.72673"
                        z3="2.7541"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.9633"
                        y3="-0.44969"
                        z3="1.4627"/>
                  <atom elementType="C"
                        id="a33"
                        x3="2.95137"
                        y3="-3.4029"
                        z3="-3.05026"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.15875"
                        y3="-1.22282"
                        z3="2.33198"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.38124"
                        y3="1.61183"
                        z3="1.15929"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.6200"
                        y3="2.93532"
                        z3="-0.00696"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.2366"
                        y3="1.06877"
                        z3="-1.85261"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.09869"
                        y3="0.27986"
                        z3="1.00808"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.78892"
                        y3="4.01808"
                        z3="-1.09635"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.30109"
                        y3="4.30245"
                        z3="-1.39635"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.47916"
                        y3="2.16656"
                        z3="-1.12306"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.70673"
                        y3="0.53542"
                        z3="-1.58078"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.36978"
                        y3="-3.38831"
                        z3="1.55751"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.19922"
                        y3="-3.51022"
                        z3="0.65913"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.40589"
                        y3="3.29112"
                        z3="1.83976"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.59198"
                        y3="3.23614"
                        z3="0.46864"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.98034"
                        y3="-2.30071"
                        z3="-1.10266"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.18307"
                        y3="-3.88882"
                        z3="-1.71216"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.40997"
                        y3="-2.37218"
                        z3="0.20223"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.47927"
                        y3="0.91883"
                        z3="2.64548"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.13525"
                        y3="1.41268"
                        z3="0.34625"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.07353"
                        y3="-4.14615"
                        z3="-3.87052"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.6611"
                        y3="-2.60679"
                        z3="-1.95381"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.27176"
                        y3="-1.32136"
                        z3="3.42476"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.93727"
                        y3="-0.82855"
                        z3="1.13317"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.49854"
                        y3="-3.5026"
                        z3="-3.99458"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.51033"
                        y3="-2.20089"
                        z3="2.68027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
               </bondArray>
               <formula concise="C 25 H 23 N 1 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.2693999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H23NO8/c26-20(23(27)28)13-19-11-12-21(33-24(29)31-15-17-7-3-1-4-8-17)22(14-19)34-25(30)32-16-18-9-5-2-6-10-18/h1-12,14,20,27H,13,15-16,26H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,33,31,32,29,30,27,28,25,26,14,17,10,13,22,19,21,20,12,11,16,15,18,24,23,9,3,4,8,7,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3,28.1,29.1,30.1/rA:57OOOO1OOO1O1NCCC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;s10;s12;s12;s1s13;s2s15;s14s16;s3s4s11;s5;s19;;s6s21;s1s5s7;s2s6s8;s20;s20;s21;s21;s25;s26;s27;s28;s29s30;s31s32;s10;s10;s11;s13;s14;s17;s9;s9;s19;s19;s22;s22;s3;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/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-25997.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=000191724-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000191724</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000170 0.000044 0.118984 0.022850</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">-1.803679e-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">3449.4511475042</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">386</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">908</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">386</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">122</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H23NO8</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.292256"
                                 y3="-0.528008"
                                 z3="-0.683628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.112969"
                                 y3="-2.194236"
                                 z3="1.514983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.878741"
                                 y3="2.479287"
                                 z3="-0.105262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.728137"
                                 y3="1.279053"
                                 z3="-1.721416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.98549"
                                 y3="1.1329"
                                 z3="-1.39676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.282727"
                                 y3="-2.623343"
                                 z3="1.295863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.037708"
                                 y3="1.695437"
                                 z3="-0.337516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.842226"
                                 y3="-3.322576"
                                 z3="-0.429255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-7.33839"
                                 y3="0.065413"
                                 z3="0.07472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.270297"
                                 y3="-1.242483"
                                 z3="-0.366472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.86144"
                                 y3="0.090499"
                                 z3="0.169207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.843271"
                                 y3="-1.511029"
                                 z3="0.094098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.743365"
                                 y3="-0.869329"
                                 z3="-0.530001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.592555"
                                 y3="-2.403547"
                                 z3="1.168253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.438693"
                                 y3="-1.10974"
                                 z3="-0.069848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.19917"
                                 y3="-2.011421"
                                 z3="0.991172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.277852"
                                 y3="-2.65935"
                                 z3="1.614753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.400951"
                                 y3="1.288951"
                                 z3="-0.671353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.372117"
                                 y3="2.593985"
                                 z3="-1.448077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.96573"
                                 y3="3.062428"
                                 z3="-0.139058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.190089"
                                 y3="-2.098637"
                                 z3="-0.226488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.468373"
                                 y3="-3.181602"
                                 z3="0.543759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.204606"
                                 y3="0.871358"
                                 z3="-0.75835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.07068"
                                 y3="-2.765304"
                                 z3="0.660524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.258729"
                                 y3="3.974744"
                                 z3="0.682827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.240685"
                                 y3="2.596021"
                                 z3="0.27472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.62979"
                                 y3="-1.564509"
                                 z3="-1.416459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.443886"
                                 y3="-1.617166"
                                 z3="0.226289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.822784"
                                 y3="4.426894"
                                 z3="1.897023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.799505"
                                 y3="3.039695"
                                 z3="1.492059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.319125"
                                 y3="-0.568156"
                                 z3="-2.140358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.137876"
                                 y3="-0.624648"
                                 z3="-0.50235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.094371"
                                 y3="3.960823"
                                 z3="2.30309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.576791"
                                 y3="-0.099658"
                                 z3="-1.689884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.340011"
                                 y3="-1.229394"
                                 z3="-1.46827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.923872"
                                 y3="-2.059443"
                                 z3="-0.005769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.482595"
                                 y3="0.25874"
                                 z3="1.206141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.913267"
                                 y3="-0.177601"
                                 z3="-1.359932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.432098"
                                 y3="-2.913206"
                                 z3="1.654858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.075086"
                                 y3="-3.350108"
                                 z3="2.438298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.762632"
                                 y3="-0.768769"
                                 z3="0.490514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.786799"
                                 y3="0.936489"
                                 z3="0.374739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.106911"
                                 y3="2.596793"
                                 z3="-2.268288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.478105"
                                 y3="3.177612"
                                 z3="-1.726676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.092896"
                                 y3="-3.979979"
                                 z3="-0.120227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.09585"
                                 y3="-3.604051"
                                 z3="1.343522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.592846"
                                 y3="3.251092"
                                 z3="-0.6654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.262401"
                                 y3="4.313916"
                                 z3="0.377825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.781441"
                                 y3="1.870669"
                                 z3="-0.344655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.654362"
                                 y3="-1.921285"
                                 z3="-1.764935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.878405"
                                 y3="-2.02089"
                                 z3="1.149198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.269584"
                                 y3="5.131898"
                                 z3="2.527299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.779985"
                                 y3="2.667174"
                                 z3="1.808789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.876782"
                                 y3="-0.163839"
                                 z3="-3.05754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.111254"
                                 y3="-0.266021"
                                 z3="-0.149288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.530444"
                                 y3="4.306907"
                                 z3="3.247094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.116956"
                                 y3="0.664385"
                                 z3="-2.260848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a42" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 23 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.2693999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H23NO8/c26-20(23(27)28)13-19-11-12-21(33-24(29)31-15-17-7-3-1-4-8-17)22(14-19)34-25(30)32-16-18-9-5-2-6-10-18/h1-12,14,20,27H,13,15-16,26H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,33,31,32,29,30,27,28,25,26,14,17,10,13,22,19,21,20,12,11,16,15,18,24,23,9,3,4,8,7,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3,28.1,29.1,30.1/rA:57OOOO1OOO1O1NCCC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;s10;s12;s12;s1s13;s2s15;s14s16;s3s4s11;s5;s19;;s6s21;s1s5s7;s2s6s8;s20;s20;s21;s21;s25;s26;s27;s28;s29s30;s31s32;s10;s10;s11;s13;s14;s17;s9;s9;s19;s19;s22;s22;s3;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1713364 0.0723221 0.0576881</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= 31375 NPrTT= 162379 LenC2= 24218 LenP2D= 70965.</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= 386 RedAO= T EigKep= 4.74D-04 NBF= 386</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386</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= 370 370 370 370 370 MxSgAt= 57 MxSgA2= 57.</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">-1620.31830215009</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.02813403865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.290168111435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.67687626104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.648742222384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.83533677199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158460510957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.96977892254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134442150544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97819475338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008415830840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97929262072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001097867342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97943672632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144105597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97946743193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030705609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97949187722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024445289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97950979398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017916766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97950413531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005658672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97951080449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006669185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97951104833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000243834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97951105648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97951105679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97951105687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1620.97951105681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000062</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">-1620.97951106</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.613385017132e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.068765100656e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.003835330867e+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=      470920 IEndB=      470920 NGot=   939524096 MDV=   939219199</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939219199 LenY=   939069762</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111</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= 939523136 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= 620000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 3.22D-14 1.00D-09 XBig12= 5.89D+02 8.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 3.22D-14 1.00D-09 XBig12= 2.38D+02 2.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 3.22D-14 1.00D-09 XBig12= 1.01D+00 9.21D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 3.22D-14 1.00D-09 XBig12= 5.42D-04 1.38D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">134 vectors produced by pass 4 Test12= 3.22D-14 1.00D-09 XBig12= 1.00D-07 2.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 3.22D-14 1.00D-09 XBig12= 1.25D-11 2.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.22D-14 1.00D-09 XBig12= 3.81D-15 4.90D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 835 with 174 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 294.21 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">378.030 12.343 265.965 7.397 -17.276 238.646</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">628.163 3.827 454.155 24.924 -32.751 519.464</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">PT14671.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-20T01:13:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="122">-18.82292 -18.81981 -18.81856 -18.81476 -18.81215 -18.77635 -18.76954 -18.76508 -13.98760 -10.07608 -10.07250 -10.04345 -9.97889 -9.97774 -9.96551 -9.96258 -9.95810 -9.92589 -9.92092 -9.91940 -9.91898 -9.91608 -9.91333 -9.91315 -9.91259 -9.91228 -9.91025 -9.90986 -9.90971 -9.90894 -9.90819 -9.90778 -9.90687 -9.90649 -1.05200 -1.04574 -1.02504 -0.97771 -0.96667 -0.94631 -0.94556 -0.94246 -0.82270 -0.79392 -0.78321 -0.78079 -0.72652 -0.71489 -0.70867 -0.69200 -0.67882 -0.67626 -0.67369 -0.64732 -0.64191 -0.62251 -0.59677 -0.57620 -0.55418 -0.55154 -0.54844 -0.54032 -0.53045 -0.52735 -0.50610 -0.48911 -0.48774 -0.46808 -0.46586 -0.46326 -0.45393 -0.45086 -0.43905 -0.43539 -0.42840 -0.42477 -0.42149 -0.42084 -0.41594 -0.41461 -0.40715 -0.40336 -0.40148 -0.39660 -0.38606 -0.38056 -0.37908 -0.37677 -0.37474 -0.37245 -0.37147 -0.36908 -0.35927 -0.35633 -0.35044 -0.33865 -0.33362 -0.33238 -0.32407 -0.32007 -0.31702 -0.31522 -0.31356 -0.31147 -0.30597 -0.29998 -0.29759 -0.28434 -0.28264 -0.27412 -0.26424 -0.26026 -0.24751 -0.24517 -0.24434 -0.23139 -0.22941 -0.22877 -0.22743 -0.22660 -0.21719 -0.19029</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="264">-0.06203 -0.05528 -0.05256 -0.04912 -0.04695 -0.04266 -0.03849 -0.02714 -0.02282 0.02057 0.03036 0.04444 0.06775 0.07159 0.07951 0.08725 0.08986 0.09102 0.09461 0.09942 0.10011 0.10851 0.11469 0.11947 0.12049 0.12413 0.12658 0.12922 0.13337 0.13634 0.13833 0.14310 0.14604 0.14891 0.14993 0.15123 0.15394 0.15931 0.16131 0.16594 0.16990 0.17866 0.18332 0.18518 0.18944 0.19318 0.20042 0.20479 0.20948 0.21363 0.21989 0.22485 0.22651 0.22775 0.23336 0.23792 0.24213 0.24646 0.24935 0.25418 0.26338 0.26654 0.27491 0.27685 0.27825 0.28660 0.29045 0.29267 0.29516 0.30639 0.31031 0.31216 0.31672 0.31803 0.32302 0.32709 0.32903 0.33561 0.33914 0.34052 0.34956 0.34984 0.35489 0.35625 0.36188 0.36439 0.36860 0.37052 0.37132 0.37210 0.37648 0.38028 0.38200 0.38631 0.38961 0.39493 0.39687 0.39808 0.40138 0.40705 0.41319 0.41360 0.41911 0.42367 0.42720 0.43051 0.43439 0.44045 0.44285 0.44781 0.45535 0.46015 0.47100 0.47454 0.47718 0.47983 0.48618 0.48842 0.49198 0.49479 0.50093 0.50401 0.50879 0.51231 0.51771 0.52347 0.52851 0.55002 0.55686 0.56587 0.58499 0.59551 0.59872 0.60399 0.60780 0.61313 0.61482 0.61805 0.62023 0.62628 0.63832 0.64302 0.65328 0.65603 0.66340 0.67028 0.67979 0.68542 0.69320 0.69460 0.70344 0.70829 0.71593 0.72525 0.74153 0.75010 0.76039 0.76579 0.78246 0.78698 0.79495 0.80899 0.81660 0.82842 0.84026 0.84509 0.85729 0.86780 0.87785 0.88004 0.89147 0.89272 0.89640 0.90460 0.91104 0.92534 0.92759 0.92820 0.94717 0.95355 0.95789 0.96598 0.97498 0.98131 0.98603 0.99129 0.99614 1.00295 1.00357 1.00870 1.01674 1.02264 1.04551 1.05393 1.08592 1.09505 1.10932 1.11296 1.12421 1.12926 1.14402 1.14501 1.15063 1.16273 1.17687 1.18809 1.19235 1.23670 1.25120 1.25622 1.26441 1.28043 1.32453 1.34559 1.35595 1.36345 1.39282 1.39880 1.43391 1.48195 1.49434 1.52105 1.59950 1.66050 1.69083 1.71356 1.71790 1.74716 1.77493 1.79155 22.28126 22.29512 22.32477 22.34037 22.36661 22.39025 22.51627 22.52245 22.52900 22.55033 22.55846 22.57406 22.59140 22.59389 22.60221 22.64488 22.65196 22.65356 22.66742 22.67398 22.67626 22.70327 22.77315 22.78218 22.78491 31.46858 41.44957 41.49725 41.50495 41.52028 41.52758 41.53522 41.54299 41.55367</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">-0.283650 -0.263608 -0.425012 -0.236861 -0.231203 -0.225771 -0.237334 -0.247243 -0.620377 -0.596962 -0.137826 0.537325 -0.484721 -0.446165 0.273527 0.191951 -0.332723 0.230839 -0.475194 0.450402 0.497055 -0.491759 0.311554 0.312540 -0.384295 -0.337948 -0.342186 -0.410693 -0.223061 -0.226132 -0.225130 -0.228263 -0.234112 -0.251880 0.259891 0.202181 0.246820 0.307374 0.236183 0.256059 0.277581 0.300515 0.225360 0.240816 0.250435 0.228589 0.381196 0.244691 0.257541 0.270985 0.232907 0.227485 0.227987 0.229099 0.228857 0.228959 0.233403</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.283650 -0.263608 -0.043816 -0.236861 -0.231203 -0.225771 -0.237334 -0.247243 -0.042280 -0.134890 0.108994 0.537325 -0.177347 -0.209982 0.273527 0.191951 -0.076664 0.230839 -0.009018 0.450402 0.497055 -0.012736 0.311554 0.312540 -0.139604 -0.080407 -0.071201 -0.177786 0.004424 0.001855 0.003969 0.000594 -0.005153 -0.018477</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.83350323e-03 7.16021738e-01 7.38714099e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.78030481e+02 1.23426862e+01 2.65965045e+02 7.39652992e+00 -1.72762831e+01 2.38646433e+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">-5.0801 -0.0003 0.0003 0.0006 0.5496 4.3268 10.7653 15.7341 18.3293</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
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                        x3="5.9633"
                        y3="-0.449687"
                        z3="1.462699"/>
                  <atom elementType="C"
                        id="a33"
                        x3="2.951373"
                        y3="-3.402902"
                        z3="-3.050258"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.158754"
                        y3="-1.222816"
                        z3="2.331977"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.381245"
                        y3="1.611827"
                        z3="1.159288"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.619998"
                        y3="2.935323"
                        z3="-0.006962"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.236597"
                        y3="1.068769"
                        z3="-1.852607"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.098685"
                        y3="0.279856"
                        z3="1.008078"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.788917"
                        y3="4.018079"
                        z3="-1.096349"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.301087"
                        y3="4.302451"
                        z3="-1.39635"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.479162"
                        y3="2.166555"
                        z3="-1.123062"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.706734"
                        y3="0.53542"
                        z3="-1.580776"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.369784"
                        y3="-3.388313"
                        z3="1.557509"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.199215"
                        y3="-3.510218"
                        z3="0.65913"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.405892"
                        y3="3.291123"
                        z3="1.839758"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.591982"
                        y3="3.236136"
                        z3="0.468639"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.980336"
                        y3="-2.300714"
                        z3="-1.102656"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.183074"
                        y3="-3.888823"
                        z3="-1.712164"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.409972"
                        y3="-2.372182"
                        z3="0.202228"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.479271"
                        y3="0.918827"
                        z3="2.645478"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.135255"
                        y3="1.412679"
                        z3="0.346253"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.07353"
                        y3="-4.14615"
                        z3="-3.870515"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.661095"
                        y3="-2.606789"
                        z3="-1.953805"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.271761"
                        y3="-1.321358"
                        z3="3.424762"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.937265"
                        y3="-0.828546"
                        z3="1.13317"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.498535"
                        y3="-3.502599"
                        z3="-3.994584"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.510334"
                        y3="-2.200888"
                        z3="2.680268"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.2693999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H23NO8/c26-20(23(27)28)13-19-11-12-21(33-24(29)31-15-17-7-3-1-4-8-17)22(14-19)34-25(30)32-16-18-9-5-2-6-10-18/h1-12,14,20,27H,13,15-16,26H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,33,31,32,29,30,27,28,25,26,14,17,10,13,22,19,21,20,12,11,16,15,18,24,23,9,3,4,8,7,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3,28.1,29.1,30.1/rA:57OOOO1OOO1O1NCCC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;s10;s12;s12;s1s13;s2s15;s14s16;s3s4s11;s5;s19;;s6s21;s1s5s7;s2s6s8;s20;s20;s21;s21;s25;s26;s27;s28;s29s30;s31s32;s10;s10;s11;s13;s14;s17;s9;s9;s19;s19;s22;s22;s3;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
