<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000215223</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="1.43277"
                        y3="2.0688"
                        z3="-0.35331"/>
                  <atom elementType="I"
                        id="a2"
                        x3="-4.48616"
                        y3="0.90573"
                        z3="0.8482"/>
                  <atom elementType="I"
                        id="a3"
                        x3="-0.51933"
                        y3="-3.6062"
                        z3="0.19864"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.4596"
                        y3="-0.29489"
                        z3="-1.51703"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.77121"
                        y3="-1.35537"
                        z3="-1.56161"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.59657"
                        y3="-2.00699"
                        z3="-0.08562"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.98013"
                        y3="4.6883"
                        z3="-0.39116"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.58539"
                        y3="-2.43631"
                        z3="1.95676"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.73007"
                        y3="2.61958"
                        z3="0.49261"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.35005"
                        y3="-1.31387"
                        z3="0.6589"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.00676"
                        y3="-2.56779"
                        z3="-0.29947"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.62362"
                        y3="-0.52247"
                        z3="-0.03103"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.74731"
                        y3="-1.72107"
                        z3="0.40682"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.84802"
                        y3="0.49403"
                        z3="1.1040"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.45729"
                        y3="1.21969"
                        z3="0.36458"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.0972"
                        y3="-0.62458"
                        z3="-0.00534"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.16468"
                        y3="0.74633"
                        z3="0.05845"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.47519"
                        y3="-1.1220"
                        z3="-0.40727"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.22805"
                        y3="-1.09331"
                        z3="0.50971"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.49224"
                        y3="0.27561"
                        z3="0.55294"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.85093"
                        y3="3.15918"
                        z3="1.88574"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.9302"
                        y3="-1.53799"
                        z3="0.23893"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.96206"
                        y3="-1.06036"
                        z3="-0.48831"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.47475"
                        y3="1.78771"
                        z3="0.59568"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.84887"
                        y3="3.50345"
                        z3="-0.61997"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.8422"
                        y3="2.86895"
                        z3="-1.9930"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.49336"
                        y3="3.44833"
                        z3="2.51362"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.32355"
                        y3="-2.10496"
                        z3="0.81759"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.44712"
                        y3="3.81604"
                        z3="-3.02241"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.01639"
                        y3="-3.65022"
                        z3="-0.16951"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.48107"
                        y3="-4.97722"
                        z3="-0.69848"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.12278"
                        y3="-0.0050"
                        z3="-0.89766"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.75772"
                        y3="-2.50057"
                        z3="-0.39736"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.16044"
                        y3="-2.19832"
                        z3="1.3238"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.87533"
                        y3="0.72165"
                        z3="1.58646"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.48278"
                        y3="0.04627"
                        z3="1.89539"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.10555"
                        y3="-1.0389"
                        z3="1.60427"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.45305"
                        y3="4.10002"
                        z3="1.82232"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.42762"
                        y3="2.43765"
                        z3="2.50679"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.73714"
                        y3="2.45519"
                        z3="1.42449"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.7963"
                        y3="2.33569"
                        z3="-0.06884"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.39325"
                        y3="1.59896"
                        z3="0.0214"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.39602"
                        y3="1.90757"
                        z3="-1.99684"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.79285"
                        y3="2.62169"
                        z3="-2.27641"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.11472"
                        y3="2.54495"
                        z3="2.62996"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.08623"
                        y3="4.15631"
                        z3="1.90361"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.61416"
                        y3="3.89888"
                        z3="3.50605"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.6855"
                        y3="-2.3542"
                        z3="-1.23856"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.33743"
                        y3="3.42197"
                        z3="-4.03852"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.51587"
                        y3="3.98452"
                        z3="-2.83766"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.96321"
                        y3="4.80385"
                        z3="-2.98778"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.30692"
                        y3="-3.74833"
                        z3="0.90598"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.92732"
                        y3="-3.33778"
                        z3="-0.72827"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.33818"
                        y3="-0.6232"
                        z3="-1.85026"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.21323"
                        y3="-4.92692"
                        z3="-1.75976"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.58259"
                        y3="-5.29381"
                        z3="-0.15032"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.22731"
                        y3="-5.77299"
                        z3="-0.58542"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a54" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <formula concise="C20H26I3N3O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">742.9445100000008</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/C20H26I3N3O5/c1-5-10(20(30)31)9-25-19(29)13-14(21)12(18(28)24-7-3)15(22)17(16(13)23)26(8-4)11(27)6-2/h10,24-25,30H,5-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,29,31,27,14,26,30,21,13,12,25,19,16,22,20,17,15,28,18,23,3,2,1,11,10,9,7,8,5,4,6/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1,29.1,31.1/rA:57IIIOO1O1O1O1NNNCCCC3C3C3C3C3C3CC3C3CC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;s12;s9;;s1s15s16;s5s10s16;;s2s15s19;s9;s3s16s19;s4s6s12;s14;s7s9;s25;s21;s8s11s19;s26;s11;s30;s12;s13;s13;s14;s14;s10;s21;s21;s24;s24;s24;s26;s26;s27;s27;s27;s11;s29;s29;s29;s30;s30;s4;s31;s31;s31;/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-4745.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=000215223.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000215223</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">127 127 127 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">5 5 5 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 16 16 16 19 19 19 21 21 21 24 24 24 25 26 26 26 27 27 27 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">17 20 22 23 54 18 23 25 28 15 21 25 13 18 37 28 30 48 13 14 23 32 33 34 24 35 36 17 20 17 18 22 20 22 28 27 38 39 40 41 42 26 29 43 44 45 46 47 49 50 51 31 52 53 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">2.1143 2.1119 2.109 1.3754 0.9954 1.2143 1.2087 1.2139 1.2149 1.432 1.4989 1.4259 1.4771 1.3924 1.0145 1.3888 1.4859 1.0152 1.548 1.5401 1.5132 1.1268 1.12 1.1132 1.5247 1.1094 1.1089 1.4102 1.4135 1.3972 1.5192 1.3963 1.3948 1.3984 1.5226 1.5234 1.1188 1.113 1.096 1.0964 1.0996 1.5126 1.524 1.1095 1.1147 1.0952 1.0997 1.0966 1.0954 1.0976 1.1005 1.5256 1.1184 1.1134 1.0957 1.0991 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">23 15 15 21 13 13 18 28 28 30 13 13 13 14 14 23 10 10 10 12 12 33 12 12 12 24 24 35 9 9 17 17 17 18 1 1 15 5 5 10 20 20 22 2 2 15 9 9 9 27 27 38 3 3 16 4 4 6 14 14 14 40 40 41 7 7 9 25 25 25 29 29 43 21 21 21 45 45 46 8 8 11 26 26 26 49 49 50 11 11 11 31 31 52 30 30 30 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">54 21 25 25 18 37 37 30 48 48 14 23 32 23 32 32 12 33 34 33 34 34 24 35 36 35 36 36 17 20 20 18 22 22 15 16 16 10 16 16 22 28 28 15 19 19 27 38 39 38 39 39 16 19 19 6 12 12 40 41 42 41 42 42 9 26 26 29 43 44 43 44 44 45 46 47 46 47 47 11 19 19 49 50 51 50 51 51 31 52 53 52 53 53 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">112.7141 116.77 123.5112 119.6928 120.1099 117.5008 121.6525 120.4425 121.2123 116.691 112.6486 108.1164 108.7546 109.1744 109.1765 108.9026 111.7352 108.8564 109.1882 109.3014 110.784 106.8352 111.9751 109.1584 110.0514 109.3476 110.1949 105.9244 121.4778 120.1039 118.4173 120.224 119.735 119.9689 121.6595 117.5955 120.736 123.2451 122.3815 114.3579 119.5956 120.6327 119.711 120.7078 118.4235 120.843 112.3056 107.0647 109.0878 110.0805 110.7796 107.3325 119.659 119.7592 120.5818 119.6814 110.3741 129.9443 111.286 111.8239 111.8285 107.5819 107.4277 106.6265 117.8388 125.5242 116.6089 110.5309 111.3719 109.1466 109.7562 109.8628 106.0701 112.4585 111.2997 110.6597 107.2983 107.6942 107.192 123.8666 121.7265 114.3758 111.3013 111.6037 111.224 107.9911 107.9438 106.5635 111.4011 108.9374 107.9149 110.3833 110.9272 107.1395 112.4386 111.376 110.8934 107.2451 107.4259 107.2055</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="134">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 D132 D133 D134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">54 54 21 21 25 25 15 15 15 25 25 25 15 15 21 21 18 18 18 37 37 37 13 13 37 37 30 30 48 48 28 28 28 48 48 48 14 14 14 23 23 23 32 32 32 13 13 13 23 23 23 32 32 32 13 13 14 14 32 32 12 12 12 35 35 35 36 36 36 9 9 20 20 9 9 17 17 18 18 22 22 17 17 22 22 17 17 18 18 22 22 28 28 20 20 28 28 20 20 22 22 9 9 9 38 38 38 39 39 39 7 7 7 9 9 9 25 25 25 43 43 43 44 44 44 11 11 11 52 52 52 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">23 23 15 15 15 15 21 21 21 21 21 21 25 25 25 25 13 13 13 13 13 13 18 18 18 18 28 28 28 28 30 30 30 30 30 30 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 17 17 17 17 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 20 20 20 20 22 22 22 22 28 28 28 28 27 27 27 27 27 27 27 27 27 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">6 12 17 20 17 20 27 38 39 27 38 39 7 26 7 26 12 33 34 12 33 34 5 16 5 16 8 19 8 19 31 52 53 31 52 53 10 33 34 10 33 34 10 33 34 24 35 36 24 35 36 24 35 36 4 6 4 6 4 6 40 41 42 40 41 42 40 41 42 1 16 1 16 2 19 2 19 1 15 1 15 5 10 5 10 3 19 3 19 2 15 2 15 3 16 3 16 8 11 8 11 45 46 47 45 46 47 45 46 47 29 43 44 29 43 44 49 50 51 49 50 51 49 50 51 55 56 57 55 56 57 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">0.61 -179.5445 -102.233 77.4103 75.9 -104.4567 81.7657 -157.2949 -41.4465 -96.4424 24.4971 140.3454 -174.4912 7.3301 3.5899 -174.5888 78.9972 -41.8112 -158.1003 -91.332 147.8596 31.5706 4.9052 -176.4986 174.824 -6.5798 -7.664 174.3364 -172.5205 9.4799 -105.2598 16.7437 132.7428 60.2584 -177.7381 -61.739 68.6215 -170.8296 -53.3681 -170.6504 -50.1015 67.36 -52.5474 68.0016 -174.537 -168.9114 -47.6869 68.1622 70.9683 -167.8071 -51.9581 -47.9834 73.2411 -170.9098 146.0409 -34.1342 -91.0894 88.7354 28.0326 -152.1426 -173.3562 66.2972 -53.2032 65.5285 -54.8182 -174.3185 -50.5111 -170.8578 69.6418 -3.9328 177.1849 176.4182 -2.4641 5.669 -176.2026 -174.677 3.4514 -2.1396 176.7869 -179.052 -0.1255 -90.6335 90.7567 86.2716 -92.3382 -178.1839 1.8198 4.8958 -175.1005 176.3389 -1.8314 -6.5043 175.3255 179.1576 -0.8461 1.9743 -178.0294 -84.4981 93.5491 92.6554 -89.2974 -63.0131 57.4179 176.4996 177.7984 -61.7707 57.311 59.2447 179.6756 -61.2427 -17.7294 -140.0158 103.2067 160.2917 38.0054 -78.7722 173.0168 -66.2546 52.6084 -63.7547 56.9738 175.8368 52.5076 173.2361 -67.9008 -60.5174 59.8853 179.188 178.3194 -61.2779 58.0248 59.7204 -179.8769 -60.5742</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">301</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= 27730 NPrTT= 137710 LenC2= 22273 LenP2D= 65533.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 365 RedAO= T EigKep= 2.73D-04 NBF= 365</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 365 1.00D-06 EigRej= -1.00D+00 NBFU= 365</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 27 out of a maximum of 301</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="165">0.00074 0.00092 0.00241 0.00325 0.00339 0.00352 0.00431 0.00449 0.00468 0.00553 0.00583 0.00793 0.00876 0.00967 0.01003 0.01284 0.01627 0.01647 0.01751 0.01819 0.01920 0.01986 0.02020 0.02081 0.02113 0.02168 0.02391 0.02904 0.03257 0.03426 0.03574 0.03943 0.04127 0.04156 0.04210 0.04228 0.04344 0.04495 0.04599 0.04826 0.05017 0.05314 0.05361 0.05398 0.05478 0.05509 0.05518 0.05556 0.05596 0.05629 0.05651 0.05691 0.05827 0.05893 0.07897 0.08493 0.09373 0.09393 0.09539 0.09878 0.12279 0.12728 0.12839 0.12921 0.13030 0.13539 0.13725 0.13963 0.15275 0.15856 0.15912 0.15973 0.15982 0.15989 0.15996 0.16002 0.16005 0.16015 0.16018 0.16027 0.16034 0.16063 0.16085 0.16775 0.17988 0.21735 0.21893 0.21936 0.21965 0.22189 0.23144 0.23531 0.23854 0.24125 0.24763 0.24834 0.24934 0.24975 0.24983 0.25008 0.25030 0.25087 0.25149 0.25373 0.25512 0.26595 0.26958 0.27529 0.27957 0.28729 0.29619 0.29925 0.29965 0.30032 0.30119 0.30334 0.30730 0.30826 0.30956 0.31508 0.31535 0.31769 0.32074 0.32086 0.32179 0.32308 0.32428 0.32648 0.32696 0.32718 0.33200 0.33306 0.33622 0.33732 0.33776 0.33792 0.33933 0.33946 0.34057 0.34082 0.34125 0.34126 0.34169 0.34241 0.34396 0.35274 0.38403 0.40584 0.41939 0.42247 0.43883 0.45032 0.45218 0.45864 0.46427 0.47264 0.47466 0.47687 0.48507 0.49581 0.50598 0.76163 0.97234 0.97835 1.00101</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.08846339D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
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                  <module cmlx:templateRef="l103.deltas">
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                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
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                        <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">-5.199524e-08</scalar>
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                  </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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 16 16 16 19 19 19 21 21 21 24 24 24 25 26 26 26 27 27 27 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">17 20 22 23 54 18 23 25 28 15 21 25 13 18 37 28 30 48 13 14 23 32 33 34 24 35 36 17 20 17 18 22 20 22 28 27 38 39 40 41 42 26 29 43 44 45 46 47 49 50 51 31 52 53 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">2.1523 2.153 2.1576 1.3995 0.9971 1.2665 1.2535 1.265 1.2668 1.4314 1.4991 1.4124 1.4711 1.3779 1.0214 1.3765 1.4751 1.0228 1.5586 1.5572 1.5195 1.1034 1.1051 1.1036 1.5431 1.1066 1.1083 1.4255 1.4275 1.418 1.5246 1.4176 1.4161 1.4167 1.5252 1.5405 1.1043 1.1044 1.1049 1.1059 1.1048 1.5325 1.5397 1.1069 1.1085 1.103 1.1022 1.1061 1.1046 1.1038 1.1025 1.5404 1.103 1.1085 1.1064 1.1036 1.1047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">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 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">23 15 15 21 13 13 18 28 28 30 13 13 13 14 14 23 10 10 10 12 12 33 12 12 12 24 24 35 9 9 17 17 17 18 1 1 15 5 5 10 20 20 22 2 2 15 9 9 9 27 27 38 3 3 16 4 4 6 14 14 14 40 40 41 7 7 9 25 25 25 29 29 43 21 21 21 45 45 46 8 8 11 26 26 26 49 49 50 11 11 11 31 31 52 30 30 30 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">54 21 25 25 18 37 37 30 48 48 14 23 32 23 32 32 12 33 34 33 34 34 24 35 36 35 36 36 17 20 20 18 22 22 15 16 16 10 16 16 22 28 28 15 19 19 27 38 39 38 39 39 16 19 19 6 12 12 40 41 42 41 42 42 9 26 26 29 43 44 43 44 44 45 46 47 46 47 47 11 19 19 49 50 51 50 51 51 31 52 53 52 53 53 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">109.2495 118.7364 123.0807 117.7197 121.352 119.6136 118.8436 122.9922 118.449 118.5574 111.7726 107.8815 109.1554 109.6396 109.6765 108.6475 112.8578 107.7692 108.8486 109.3151 109.5047 108.4414 113.7129 107.3151 108.7875 109.1297 110.1279 107.5561 122.2736 120.5667 117.1452 121.1901 118.3912 120.2893 119.065 118.8232 122.1112 123.4722 121.5093 115.0017 118.1661 120.6312 121.076 118.3679 119.2202 122.3969 114.1209 106.7683 107.4003 109.2824 110.8052 108.2365 119.2177 119.0265 121.7533 121.8518 112.4507 125.6952 110.6169 110.9397 111.8283 108.0685 107.756 107.4706 119.7209 122.9805 117.297 111.9643 109.7219 108.3445 110.6049 109.9466 106.0626 112.0162 110.2701 109.0551 108.912 108.3106 108.1817 124.5508 120.9333 114.5154 110.2839 111.0451 110.6827 108.6237 108.8595 107.2558 112.1386 106.3152 109.2595 111.1149 110.3371 107.4904 111.6813 110.854 109.9134 108.3077 107.6081 108.3578</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="133">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 D132 D133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">54 54 21 21 25 25 15 15 15 25 25 25 15 15 21 21 18 18 18 37 37 37 13 13 37 37 30 30 48 48 28 28 28 48 48 48 14 14 14 23 23 23 32 32 32 13 13 13 23 23 23 32 32 32 13 13 14 14 32 32 12 12 12 35 35 35 36 36 36 9 9 20 20 9 9 17 17 18 18 22 22 17 17 22 22 17 17 18 18 22 22 28 28 20 20 28 28 20 20 22 22 9 9 9 38 38 38 39 39 39 7 7 7 9 9 9 25 25 25 43 43 43 44 44 44 11 11 11 52 52 52 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">23 23 15 15 15 15 21 21 21 21 21 21 25 25 25 25 13 13 13 13 13 13 18 18 18 18 28 28 28 28 30 30 30 30 30 30 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 17 17 17 17 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 20 20 20 20 22 22 22 22 28 28 28 28 27 27 27 27 27 27 27 27 27 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">6 12 17 20 17 20 27 38 39 27 38 39 7 26 7 26 12 33 34 12 33 34 5 16 5 16 8 19 8 19 31 52 53 31 52 53 10 33 34 10 33 34 10 33 34 24 35 36 24 35 36 24 35 36 4 6 4 6 4 6 40 41 42 40 41 42 40 41 42 1 16 1 16 2 19 2 19 1 15 1 15 5 10 5 10 3 19 3 19 2 15 2 15 3 16 3 16 8 11 8 11 45 46 47 45 46 47 45 46 47 29 43 44 29 43 44 49 50 51 49 50 51 49 50 51 55 56 57 55 56 57 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">-0.0958 179.3828 -102.5088 76.0673 85.4865 -95.9375 105.8491 -133.3003 -17.3916 -81.7161 39.1344 155.0432 177.0276 -2.5107 4.9466 -174.5918 81.7028 -39.0961 -156.5094 -103.3747 135.8264 18.4131 -3.8194 174.7071 -178.7801 -0.2536 0.9326 -178.8025 -179.4903 0.7745 -128.3104 -6.6882 109.0332 52.1129 173.7352 -70.5435 61.5311 -178.5553 -59.8858 -177.8612 -57.9477 60.7218 -59.9736 59.94 178.6095 -174.7966 -54.0094 62.0814 65.6263 -173.5865 -57.4957 -53.5933 67.1939 -176.7153 132.4624 -48.0829 -105.6023 73.8524 14.2485 -166.2968 177.4042 57.4856 -62.4841 57.6404 -62.2782 177.7521 -60.2099 179.8715 59.9018 -2.1445 178.1317 179.2333 -0.4905 4.695 -176.729 -176.658 1.918 -4.9309 174.7935 179.1925 -1.083 -86.1778 95.2639 89.621 -88.9373 -179.2374 1.3367 4.8477 -174.5783 176.8708 -1.6935 -7.1769 174.2589 -179.418 0.0091 4.6486 -175.9244 -88.7308 91.0149 87.1028 -93.1515 -64.456 57.0122 175.6635 176.1023 -62.4295 56.2219 56.9195 178.3877 -62.9609 -12.234 -135.4425 109.1831 167.2881 44.0796 -71.2948 176.2651 -63.2704 55.7417 -61.0264 59.4381 178.4502 55.7755 176.2399 -64.748 -60.3048 60.5713 -179.6625 -179.1351 -58.259 61.5072 61.7392 -177.3847</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="I"
                                 id="a1"
                                 x3="1.432774"
                                 y3="2.068799"
                                 z3="-0.353309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="-4.486162"
                                 y3="0.905728"
                                 z3="0.848197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a3"
                                 x3="-0.519325"
                                 y3="-3.606202"
                                 z3="0.198644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.459598"
                                 y3="-0.294892"
                                 z3="-1.517031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.771208"
                                 y3="-1.355368"
                                 z3="-1.561608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.59657"
                                 y3="-2.006993"
                                 z3="-0.085616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.980132"
                                 y3="4.688302"
                                 z3="-0.391161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.585385"
                                 y3="-2.436308"
                                 z3="1.956761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.730065"
                                 y3="2.619577"
                                 z3="0.492607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.350046"
                                 y3="-1.313865"
                                 z3="0.658896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.006759"
                                 y3="-2.567792"
                                 z3="-0.299472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.623615"
                                 y3="-0.522467"
                                 z3="-0.031027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.747307"
                                 y3="-1.721072"
                                 z3="0.406822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.848016"
                                 y3="0.494025"
                                 z3="1.103996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.457293"
                                 y3="1.219687"
                                 z3="0.364579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.097203"
                                 y3="-0.62458"
                                 z3="-0.005335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.164676"
                                 y3="0.746331"
                                 z3="0.058449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.475192"
                                 y3="-1.122004"
                                 z3="-0.407274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.228054"
                                 y3="-1.093306"
                                 z3="0.509705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.492243"
                                 y3="0.275609"
                                 z3="0.552936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.85093"
                                 y3="3.159183"
                                 z3="1.88574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.930197"
                                 y3="-1.537992"
                                 z3="0.238928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.962061"
                                 y3="-1.060361"
                                 z3="-0.488314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.474754"
                                 y3="1.787707"
                                 z3="0.595684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.84887"
                                 y3="3.503445"
                                 z3="-0.619974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.842197"
                                 y3="2.868949"
                                 z3="-1.993004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.493362"
                                 y3="3.448329"
                                 z3="2.513621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.323545"
                                 y3="-2.104965"
                                 z3="0.81759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.447117"
                                 y3="3.816041"
                                 z3="-3.022412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.016393"
                                 y3="-3.650216"
                                 z3="-0.169507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.481071"
                                 y3="-4.977216"
                                 z3="-0.698478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.12278"
                                 y3="-0.004999"
                                 z3="-0.897658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.757716"
                                 y3="-2.500569"
                                 z3="-0.397361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.160436"
                                 y3="-2.198317"
                                 z3="1.323803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.875328"
                                 y3="0.721649"
                                 z3="1.586456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.482782"
                                 y3="0.046273"
                                 z3="1.895393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.105546"
                                 y3="-1.038895"
                                 z3="1.604266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.453051"
                                 y3="4.100022"
                                 z3="1.822321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.427618"
                                 y3="2.437653"
                                 z3="2.506792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.737143"
                                 y3="2.455191"
                                 z3="1.424487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.796297"
                                 y3="2.335694"
                                 z3="-0.068842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.393251"
                                 y3="1.598958"
                                 z3="0.0214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.396017"
                                 y3="1.907571"
                                 z3="-1.99684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.792847"
                                 y3="2.621691"
                                 z3="-2.276408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.114721"
                                 y3="2.544953"
                                 z3="2.629964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.086233"
                                 y3="4.156309"
                                 z3="1.90361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.614164"
                                 y3="3.898876"
                                 z3="3.506046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.6855"
                                 y3="-2.354196"
                                 z3="-1.238556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.337433"
                                 y3="3.421971"
                                 z3="-4.038521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.515866"
                                 y3="3.984517"
                                 z3="-2.83766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.963211"
                                 y3="4.803848"
                                 z3="-2.987778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.30692"
                                 y3="-3.748327"
                                 z3="0.905984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.927321"
                                 y3="-3.337775"
                                 z3="-0.728266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.338177"
                                 y3="-0.623195"
                                 z3="-1.850264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.213225"
                                 y3="-4.926918"
                                 z3="-1.759761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.582593"
                                 y3="-5.293808"
                                 z3="-0.150322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.227309"
                                 y3="-5.77299"
                                 z3="-0.585418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a54" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a48" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C20H26I3N3O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">742.9445100000008</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26I3N3O5/c1-5-10(20(30)31)9-25-19(29)13-14(21)12(18(28)24-7-3)15(22)17(16(13)23)26(8-4)11(27)6-2/h10,24-25,30H,5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,29,31,27,14,26,30,21,13,12,25,19,16,22,20,17,15,28,18,23,3,2,1,11,10,9,7,8,5,4,6/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1,29.1,31.1/rA:57IIIOO1O1O1O1NNNCCCC3C3C3C3C3C3CC3C3CC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;s12;s9;;s1s15s16;s5s10s16;;s2s15s19;s9;s3s16s19;s4s6s12;s14;s7s9;s25;s21;s8s11s19;s26;s11;s30;s12;s13;s13;s14;s14;s10;s21;s21;s24;s24;s24;s26;s26;s27;s27;s27;s11;s29;s29;s29;s30;s30;s4;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0951138 0.0604665 0.0406823</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-14.04192 -14.03592 -14.03590 -10.03953 -10.02540 -10.02070 -10.00283 -9.98772 -9.98572 -9.98566 -9.98431 -9.95865 -9.95765 -9.94992 -9.94369 -9.93656 -9.92927 -9.91293 -9.90755 -9.89566 -9.88705 -9.88594 -9.88026 -1.04103 -0.99818 -0.99190 -0.98097 -0.95232 -0.88097 -0.86421 -0.85766 -0.83134 -0.76343 -0.75282 -0.74194 -0.71550 -0.69974 -0.68675 -0.68245 -0.66809 -0.66564 -0.65757 -0.63053 -0.60110 -0.59945 -0.58617 -0.57675 -0.57315 -0.56117 -0.55143 -0.54803 -0.53500 -0.52273 -0.49457 -0.48531 -0.47580 -0.46285 -0.45638 -0.44263 -0.43547 -0.43389 -0.42176 -0.41831 -0.41505 -0.41116 -0.40887 -0.40287 -0.39651 -0.38951 -0.38678 -0.38058 -0.37987 -0.37592 -0.37146 -0.37025 -0.36884 -0.36414 -0.35493 -0.35113 -0.34646 -0.34397 -0.34026 -0.33899 -0.33724 -0.33608 -0.32561 -0.31979 -0.31715 -0.31567 -0.31199 -0.30599 -0.30460 -0.30315 -0.30148 -0.29404 -0.28063 -0.25724 -0.25311 -0.25052 -0.25001 -0.24371 -0.24189 -0.23950 -0.23413 -0.22719 -0.22645 -0.22507 -0.21221 -0.21139</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="251">-0.10532 -0.08415 -0.08275 -0.06961 -0.06547 -0.04888 -0.04052 -0.03290 -0.02235 0.00559 0.01493 0.02794 0.03120 0.03195 0.03365 0.03764 0.04182 0.04501 0.05173 0.05281 0.06822 0.07785 0.09204 0.09911 0.10205 0.10452 0.11044 0.11262 0.11834 0.12301 0.12719 0.12932 0.13135 0.13527 0.14311 0.14734 0.15024 0.15271 0.15366 0.16163 0.16314 0.16392 0.16903 0.17084 0.17141 0.17427 0.17610 0.18259 0.18378 0.18627 0.18910 0.19040 0.19211 0.19875 0.19924 0.20200 0.20438 0.20832 0.21516 0.21649 0.22064 0.22722 0.22961 0.23606 0.24123 0.24728 0.25166 0.25483 0.25995 0.26404 0.27038 0.27367 0.27441 0.27896 0.28199 0.28459 0.28986 0.29356 0.29946 0.30294 0.30392 0.30649 0.31739 0.31790 0.32240 0.32866 0.33460 0.33606 0.34435 0.34695 0.35599 0.36068 0.36675 0.36907 0.37574 0.38182 0.38339 0.39041 0.39361 0.39734 0.40024 0.40850 0.41831 0.42340 0.43234 0.43499 0.44062 0.44551 0.44824 0.45519 0.45851 0.45900 0.46667 0.47019 0.47465 0.48306 0.49611 0.50055 0.50454 0.51307 0.52178 0.52998 0.53434 0.53991 0.55288 0.55734 0.56215 0.56861 0.57505 0.59646 0.59924 0.60305 0.61336 0.62807 0.64054 0.64943 0.65244 0.66545 0.67317 0.68001 0.68830 0.69311 0.69853 0.72305 0.75377 0.76547 0.77815 0.78725 0.80053 0.80398 0.81136 0.81793 0.82295 0.82446 0.83448 0.84779 0.85401 0.85528 0.85854 0.86543 0.86964 0.87573 0.88435 0.89376 0.89731 0.91498 0.93341 0.93692 0.94229 0.95172 0.96422 0.97342 0.98786 0.99731 1.02606 1.02960 1.03716 1.04725 1.05805 1.06684 1.06986 1.07909 1.08590 1.09159 1.09474 1.09672 1.09884 1.10555 1.11503 1.11861 1.11960 1.12536 1.12784 1.14045 1.14544 1.16217 1.17004 1.18200 1.19905 1.20618 1.21694 1.23617 1.26441 1.29895 1.31234 1.34474 1.35250 1.37604 1.39567 1.40974 1.41896 1.44812 1.46741 1.52975 1.57363 1.60121 1.67541 1.70570 1.72031 1.73614 13.43927 14.25812 14.72745 22.27718 22.39358 22.44571 22.50591 22.51940 22.53498 22.53793 22.54578 22.56746 22.59077 22.59151 22.59831 22.62575 22.64767 22.65921 22.66873 22.67341 22.68816 22.69757 22.86710 31.45879 31.46801 31.56995 41.45567 41.54124 41.54189 41.55339 41.56838</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="365">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</array>
                     <array dataType="xsd:string"
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.203581"
                                 y3="-1.292356"
                                 z3="-0.369369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.948379"
                                 y3="1.619291"
                                 z3="0.660299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.172513"
                                 y3="3.441886"
                                 z3="-0.533003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.104673"
                                 y3="2.819094"
                                 z3="-1.93158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.852267"
                                 y3="4.092734"
                                 z3="2.404059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.148619"
                                 y3="-2.224527"
                                 z3="0.880466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.800953"
                                 y3="3.697171"
                                 z3="-2.987374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.956028"
                                 y3="-3.672648"
                                 z3="-0.077864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.77722"
                                 y3="-4.832494"
                                 z3="-1.075677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.514044"
                                 y3="-0.126916"
                                 z3="-0.990516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.77925"
                                 y3="-2.476413"
                                 z3="-0.488866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.221633"
                                 y3="-2.258511"
                                 z3="1.233792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.046166"
                                 y3="0.803551"
                                 z3="1.324403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.467127"
                                 y3="-0.078049"
                                 z3="1.954004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.186471"
                                 y3="-1.11298"
                                 z3="1.558293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.943995"
                                 y3="3.753053"
                                 z3="1.929175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.125264"
                                 y3="2.323324"
                                 z3="2.627959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.005022"
                                 y3="2.355712"
                                 z3="1.482072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.54798"
                                 y3="2.132851"
                                 z3="-0.233481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.978741"
                                 y3="1.29778"
                                 z3="0.424368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.55091"
                                 y3="1.806314"
                                 z3="-1.911526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.038238"
                                 y3="2.679126"
                                 z3="-2.199811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.100588"
                                 y3="3.544967"
                                 z3="2.497075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.717477"
                                 y3="4.926247"
                                 z3="1.695623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.10659"
                                 y3="4.517972"
                                 z3="3.392929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.679473"
                                 y3="-2.27584"
                                 z3="-1.119002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.67805"
                                 y3="3.25694"
                                 z3="-3.992992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.879636"
                                 y3="3.793268"
                                 z3="-2.774089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.376067"
                                 y3="4.714499"
                                 z3="-2.98934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.926669"
                                 y3="-4.036007"
                                 z3="0.963195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.937195"
                                 y3="-3.180259"
                                 z3="-0.231314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.641896"
                                 y3="-1.307092"
                                 z3="-1.712515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.789812"
                                 y3="-4.476243"
                                 z3="-2.123034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.823074"
                                 y3="-5.358428"
                                 z3="-0.899853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.601409"
                                 y3="-5.558926"
                                 z3="-0.959849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a54" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a48" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                        </bondArray>
                        <formula concise="C20H26I3N3O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">742.9445100000008</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26I3N3O5/c1-5-10(20(30)31)9-25-19(29)13-14(21)12(18(28)24-7-3)15(22)17(16(13)23)26(8-4)11(27)6-2/h10,24-25,30H,5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,29,31,27,14,26,30,21,13,12,25,19,16,22,20,17,15,28,18,23,3,2,1,11,10,9,7,8,5,4,6/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1,29.1,31.1/rA:57IIIOO1O1O1O1NNNCCCC3C3C3C3C3C3CC3C3CC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;s12;s9;;s1s15s16;s5s10s16;;s2s15s19;s9;s3s16s19;s4s6s12;s14;s7s9;s25;s21;s8s11s19;s26;s11;s30;s12;s13;s13;s14;s14;s10;s21;s21;s24;s24;s24;s26;s26;s27;s27;s27;s11;s29;s29;s29;s30;s30;s4;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0917146 0.0576438 0.0389546</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="8">Defaulting to unpruned grid for atomic number 53.</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= 344 344 344 344 344 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="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= 27730 NPrTT= 137710 LenC2= 21937 LenP2D= 64285.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 365 RedAO= T EigKep= 3.13D-04 NBF= 365</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 365 1.00D-06 EigRej= -1.00D+00 NBFU= 365</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="8">Defaulting to unpruned grid for atomic number 53.</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= 344 344 344 344 344 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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.01343958794</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.01284836085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.000591227093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.05189967148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.039051310632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.66288284647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.610983174990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.66844183715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005558990677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.71069856475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042256727603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.71399446341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003295898657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.71452017365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000525710246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.71456697186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046798207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.71457595849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008986630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.71457984955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003891064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.71458136154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001511984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.71458165648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000294948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.71458175589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.71458175849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.71458175942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.71458175958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.71458175957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1350.71458176</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">1.321682200154e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.169092270927e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.481003288209e+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=      422719 IEndB=      422719 NGot=   402653184 MDV=   402380696</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402380696 LenY=   402247030</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.37268905e-02 -5.95479888e-01 -1.69122627e-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">53 53 53 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006967162 0.010726425 -0.001353594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009374146 0.007160663 0.001120543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003542382 -0.013978883 -0.000175086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003968547 0.021230243 -0.023321576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017293195 -0.013669398 -0.069619743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026537736 -0.056400216 0.032780154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008246712 0.072906022 0.003727963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014007458 -0.019709432 0.068579937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001480199 -0.006978263 0.001854028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007429891 -0.001760482 -0.007986024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005035690 -0.009526501 0.012282304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009059750 -0.003129759 -0.007360082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002215256 -0.011700121 -0.001495479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002455483 0.001180204 0.008138169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006038321 0.020376102 -0.001221047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015513159 -0.006842055 -0.001427147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001064434 0.000016700 0.000509093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009689361 0.009561224 0.070406536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011241746 -0.014453773 -0.000266082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001641513 0.001510859 0.000833206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010386026 0.005441663 -0.004061618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000536212 -0.000432864 0.000290565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024318246 0.039096620 -0.022399934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006698265 0.006240181 0.001376697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006858658 -0.064918821 0.012211266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003084583 -0.008107770 -0.008829483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006165994 0.005500463 0.001705567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008830133 0.018265879 -0.067040292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000952792 0.007606106 -0.005515623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007755948 0.008318683 0.002987663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002535404 -0.007218256 0.000930061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007311498 -0.006719896 0.009764388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002625783 0.006931478 0.006612501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002317246 0.003362634 -0.003936417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000108224 -0.000586033 -0.002059146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000530904 -0.001327163 -0.001107498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006556323 0.001095584 0.003734156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005249528 -0.007943911 -0.001336313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002595434 0.001676129 -0.004247143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000501802 0.003890294 0.004941585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004795781 0.002131023 -0.003902029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001927553 -0.000662051 -0.000972895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001791906 0.001489682 0.002656635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004105727 0.001248133 0.001506286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002259920 -0.006010998 0.001025088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000218533 0.001934163 -0.002097630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002262782 0.001629857 0.005889733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003671711 0.004946685 -0.004051293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000723294 -0.003278285 -0.005145986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004374861 0.000004488 0.001405020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001508614 0.001238951 0.000795686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005580614 0.004296406 -0.008752884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002618497 -0.001858609 0.001924617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000740909 -0.002739636 0.003263565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000887725 0.001508042 -0.006810079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002523390 0.000688662 0.002838875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005001514 -0.003257069 0.000400237</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072906022</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015917836</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74178410649</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74180501718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020910689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74180490651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000110664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74180509809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74180513711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74180514598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74180514648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74180514656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74180514656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1350.74180515</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.320433365735e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.063103701572e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.428738366050e+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=      422719 IEndB=      422719 NGot=   402653184 MDV=   402380696</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402380696 LenY=   402247030</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="365">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="365">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="365">-18.818870 -18.774304 -18.758116 -18.753352 -18.738953 -14.051592 -14.046205 -14.045914 -10.043681 -10.028960 -10.025580 -10.004517 -9.996053 -9.995709 -9.994149 -9.993554 -9.968840 -9.967860 -9.953705 -9.947183 -9.938393 -9.930609 -9.911911 -9.909203 -9.904569 -9.892240 -9.885440 -9.882470 -1.024142 -0.971372 -0.965858 -0.954380 -0.943285 -0.880822 -0.868877 -0.863582 -0.828335 -0.759847 -0.748934 -0.739352 -0.710996 -0.704220 -0.684434 -0.682123 -0.666349 -0.663202 -0.657257 -0.633153 -0.604858 -0.600379 -0.585282 -0.577475 -0.574393 -0.564030 -0.553308 -0.552020 -0.536920 -0.520546 -0.491446 -0.487303 -0.477044 -0.462129 -0.455107 -0.442211 -0.438543 -0.433781 -0.424006 -0.417972 -0.413799 -0.411997 -0.408661 -0.405831 -0.393966 -0.388934 -0.385089 -0.377956 -0.375633 -0.372235 -0.368652 -0.365878 -0.361847 -0.358255 -0.352556 -0.347969 -0.345734 -0.341672 -0.339165 -0.336966 -0.335971 -0.332933 -0.322802 -0.322197 -0.316662 -0.314642 -0.309324 -0.308351 -0.305793 -0.301619 -0.301115 -0.292681 -0.282067 -0.257648 -0.254785 -0.251765 -0.250732 -0.244697 -0.243158 -0.240570 -0.236072 -0.230147 -0.226039 -0.223219 -0.216255 -0.206463 -0.116311 -0.091492 -0.090031 -0.078897 -0.075487 -0.062327 -0.051292 -0.043363 -0.030281 0.003835 0.011937 0.024416 0.027518 0.027943 0.031049 0.033365 0.037634 0.041984 0.046924 0.049701 0.065922 0.074074 0.092721 0.096629 0.100862 0.105376 0.106131 0.110438 0.116595 0.117192 0.121258 0.124967 0.126489 0.129295 0.134736 0.142332 0.146234 0.150511 0.153599 0.157884 0.160699 0.160795 0.162351 0.165359 0.166980 0.167904 0.173583 0.177864 0.181446 0.182453 0.185106 0.187840 0.188971 0.189835 0.192811 0.196748 0.199315 0.204886 0.207028 0.209607 0.215224 0.220793 0.226477 0.231859 0.240988 0.246206 0.248240 0.251801 0.255237 0.255721 0.267430 0.268268 0.271869 0.273512 0.280336 0.283129 0.286044 0.286899 0.292673 0.298015 0.300302 0.304317 0.305947 0.311417 0.316821 0.317989 0.322095 0.331888 0.333958 0.342403 0.347452 0.351194 0.359952 0.365886 0.370258 0.371157 0.377527 0.382104 0.385623 0.389889 0.397601 0.400011 0.413603 0.419228 0.423232 0.431711 0.433800 0.441323 0.442817 0.446994 0.453249 0.456276 0.458344 0.463241 0.467512 0.473640 0.477079 0.478374 0.483988 0.487546 0.502637 0.510747 0.515673 0.523014 0.526702 0.544527 0.546419 0.555235 0.563634 0.579053 0.588031 0.590626 0.600137 0.624099 0.636256 0.638786 0.651878 0.664243 0.669110 0.671824 0.673859 0.693127 0.699684 0.715022 0.740906 0.753405 0.761207 0.784261 0.790168 0.793051 0.799248 0.806735 0.818637 0.826277 0.827746 0.838509 0.841859 0.846004 0.851577 0.858762 0.867076 0.873953 0.880463 0.885618 0.890849 0.904430 0.916073 0.929594 0.938300 0.953940 0.957381 0.969683 0.974122 1.000682 1.001169 1.013397 1.027997 1.035563 1.044961 1.055502 1.059109 1.077723 1.081297 1.084048 1.088139 1.090275 1.098084 1.103131 1.109177 1.112750 1.114140 1.117150 1.126032 1.131932 1.140810 1.157177 1.173584 1.183662 1.191841 1.194864 1.199175 1.221173 1.247218 1.264666 1.298716 1.322656 1.345875 1.359518 1.370661 1.376888 1.384027 1.411492 1.439988 1.484114 1.550129 1.611530 1.674232 1.710164 1.711527 1.731840 13.232008 14.076780 14.344648 22.267322 22.385277 22.438358 22.504720 22.516943 22.521421 22.533512 22.536129 22.557502 22.579781 22.587840 22.593628 22.612901 22.640422 22.646939 22.655508 22.658502 22.671558 22.676647 22.833455 31.448648 31.458000 31.558635 41.448494 41.534573 41.538046 41.548915 41.566969</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="365">29.115914 29.117115 29.117134 29.117395 29.117214 22.045563 22.045815 22.045349 15.956879 15.955662 15.956020 15.958136 15.955510 15.956015 15.955478 15.955622 15.952559 15.952620 15.958204 15.959197 15.958887 15.956493 15.958197 15.956064 15.957173 15.957266 15.956774 15.957348 2.509535 2.450264 2.456428 2.411729 2.852972 1.968689 2.117324 2.113980 1.626842 1.486880 1.474255 1.479945 1.433942 1.427226 1.285173 1.376957 1.114555 0.588752 1.146783 1.588621 1.457114 1.446360 1.567317 1.473848 1.437730 1.551130 1.448287 1.556580 1.464706 1.661210 1.260174 1.420782 1.408291 1.437817 1.317922 1.339769 1.466742 1.382057 1.997177 1.140383 1.066561 1.107650 1.470488 1.537938 1.041140 1.195247 1.140748 1.340991 1.606165 1.490129 1.987981 1.835520 1.521458 1.776405 1.259258 1.295659 1.434895 1.343674 1.355282 1.627830 1.273710 1.238655 1.147752 1.277189 1.375862 1.353712 1.135161 1.203364 1.129702 1.206414 1.125295 1.258411 2.355148 0.669683 0.681704 0.639299 1.043510 1.197984 1.513459 1.812779 1.907362 1.760647 2.131846 2.039043 2.009037 2.297085 1.298987 1.556926 1.568554 1.420428 1.352120 2.261520 2.127955 2.113828 2.091876 0.611589 0.601973 0.782535 0.523622 0.541371 0.898130 1.315335 0.804936 0.614427 0.489319 0.543935 0.971258 1.119327 1.351342 1.782201 1.082351 1.326176 1.216691 1.409136 1.426963 1.244391 1.565989 1.711643 1.123446 1.410877 1.166271 1.379048 1.418114 1.051485 1.182838 1.546277 1.331569 1.328451 1.175978 1.186571 1.200522 1.022213 1.058395 1.163825 1.457092 1.189414 1.391770 1.261175 1.126282 1.414233 1.346839 1.403551 1.399848 1.562838 1.581417 1.784772 1.594422 1.413422 1.386736 1.334049 1.349603 1.211901 1.387904 1.441270 1.333004 1.466944 1.420415 1.439682 1.423595 1.484002 1.589733 1.666098 1.681314 1.510865 1.684139 1.913372 1.613005 1.564245 1.595632 1.936160 1.555464 1.635413 1.652099 1.731908 2.018117 1.714164 1.714295 1.869508 2.511466 1.879465 2.113139 2.181314 2.171166 2.199750 2.246549 2.590322 2.413443 1.914173 2.377941 2.061434 1.970063 2.025383 2.122843 2.188163 1.696044 1.923416 2.152357 2.354129 1.808073 2.265555 2.336614 2.281802 3.191955 2.282279 1.979189 2.306597 2.119495 2.471314 2.819111 2.073932 2.990306 2.460356 2.580513 2.104600 2.037997 1.908017 2.353469 2.281710 2.470960 2.151466 2.324117 2.182728 2.215864 2.341288 2.326015 2.282266 2.326795 2.219704 2.229074 2.388320 2.684582 2.340789 2.417216 2.659588 2.469589 2.198190 2.521606 2.328043 2.105619 2.507430 2.215943 2.679067 2.672800 2.366843 2.611259 2.583724 2.706730 2.780425 2.553328 2.773869 2.780461 2.886718 2.631808 2.785185 2.858084 2.876589 2.833510 2.694469 2.889979 2.776703 2.692427 2.922426 2.772156 2.757741 2.734017 2.694386 2.645920 2.761604 2.734885 2.656488 2.704755 2.576353 2.648077 2.646179 2.685623 2.684818 2.707756 2.610909 2.758400 2.676973 2.694552 2.772343 2.703400 2.700845 2.783661 2.800681 2.829885 2.748314 2.740801 2.740050 2.859407 2.550104 2.736026 2.801330 2.616330 2.745100 2.716478 3.008809 2.778064 3.167859 4.177837 4.752337 5.101070 5.192026 5.189670 5.118039 2.952034 2.982743 3.048575 57.382679 57.406584 57.404674 57.403805 57.397202 57.403035 57.401425 57.388407 57.378218 57.379770 57.400294 57.392578 57.379396 57.373491 57.388547 57.374094 57.375866 57.377617 57.367636 57.376309 80.073596 80.072208 80.071525 105.854406 105.841457 105.843419 105.842942 105.843814</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.320433365735D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT33648.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-24T07:04:15.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="365">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">I I I O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">I I I O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">0.149468 0.170384 0.166769 -0.404650 -0.200703 -0.240627 -0.259349 -0.214988 -0.254000 -0.306911 -0.318906 -0.097791 -0.439496 -0.393304 0.677101 0.550126 -0.736123 0.018998 0.547545 -0.700216 -0.348749 -0.769019 0.150130 -0.688288 0.209417 -0.462545 -0.666151 0.050818 -0.678914 -0.310031 -0.662474 0.287727 0.262936 0.252057 0.227909 0.218103 0.333232 0.262720 0.228318 0.218269 0.223279 0.229188 0.236959 0.248996 0.215726 0.261860 0.218037 0.324184 0.210449 0.225192 0.241456 0.258495 0.225399 0.376636 0.208277 0.241093 0.225982</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.03471931e-01 -8.13115034e-01 -2.36782973e-01</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1686</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">22.2971 11.0476 13.5856</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.8883 -12.5750 -5.3133 22.2971 11.0476 13.5856</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">90.9134 -142.2611 -77.9612 51.6090 -24.5571 -128.9910 52.9229 46.0960 -43.8610 -24.6966</array>
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            </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">-1350.7418051</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.925E-9</scalar>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,29,31,27,14,26,30,21,13,12,25,19,16,22,20,17,15,28,18,23,3,2,1,11,10,9,7,8,5,4,6/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1,29.1,31.1/rA:57IIIOO1O1O1O1NNNCCCC3C3C3C3C3C3CC3C3CC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;s12;s9;;s1s15s16;s5s10s16;;s2s15s19;s9;s3s16s19;s4s6s12;s14;s7s9;s25;s21;s8s11s19;s26;s11;s30;s12;s13;s13;s14;s14;s10;s21;s21;s24;s24;s24;s26;s26;s27;s27;s27;s11;s29;s29;s29;s30;s30;s4;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000215223</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H26I3N3O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="1.37959"
                        y3="2.32639"
                        z3="-0.21217"/>
                  <atom elementType="I"
                        id="a2"
                        x3="-4.4777"
                        y3="0.79397"
                        z3="0.96164"/>
                  <atom elementType="I"
                        id="a3"
                        x3="-0.24585"
                        y3="-3.60747"
                        z3="0.11722"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.76797"
                        y3="-0.84843"
                        z3="-1.57063"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.92534"
                        y3="-1.07768"
                        z3="-1.65689"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.77449"
                        y3="-2.14022"
                        z3="0.35621"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.53344"
                        y3="4.63688"
                        z3="-0.3281"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.29702"
                        y3="-2.63595"
                        z3="2.06933"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.8203"
                        y3="2.6196"
                        z3="0.55999"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.50836"
                        y3="-1.21588"
                        z3="0.59443"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-3.88321"
                        y3="-2.66713"
                        z3="-0.19623"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.87072"
                        y3="-0.62553"
                        z3="-0.07311"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.85771"
                        y3="-1.73916"
                        z3="0.33058"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.05271"
                        y3="0.42779"
                        z3="1.05923"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.46157"
                        y3="1.24126"
                        z3="0.41703"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.22834"
                        y3="-0.53918"
                        z3="0.0095"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.13161"
                        y3="0.82854"
                        z3="0.11212"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.62658"
                        y3="-0.95664"
                        z3="-0.4321"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.1079"
                        y3="-1.16197"
                        z3="0.54271"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.43463"
                        y3="0.21434"
                        z3="0.60771"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.00129"
                        y3="3.17791"
                        z3="1.93941"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.77012"
                        y3="-1.51821"
                        z3="0.24195"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.20358"
                        y3="-1.29236"
                        z3="-0.36937"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.94838"
                        y3="1.61929"
                        z3="0.6603"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.17251"
                        y3="3.44189"
                        z3="-0.5330"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.10467"
                        y3="2.81909"
                        z3="-1.93158"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.85227"
                        y3="4.09273"
                        z3="2.40406"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.14862"
                        y3="-2.22453"
                        z3="0.88047"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.80095"
                        y3="3.69717"
                        z3="-2.98737"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.95603"
                        y3="-3.67265"
                        z3="-0.07786"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.77722"
                        y3="-4.83249"
                        z3="-1.07568"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.51404"
                        y3="-0.12692"
                        z3="-0.99052"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.77925"
                        y3="-2.47641"
                        z3="-0.48887"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.22163"
                        y3="-2.25851"
                        z3="1.23379"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.04617"
                        y3="0.80355"
                        z3="1.3244"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.46713"
                        y3="-0.07805"
                        z3="1.9540"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.18647"
                        y3="-1.11298"
                        z3="1.55829"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.9440"
                        y3="3.75305"
                        z3="1.92918"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.12526"
                        y3="2.32332"
                        z3="2.62796"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.00502"
                        y3="2.35571"
                        z3="1.48207"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.54798"
                        y3="2.13285"
                        z3="-0.23348"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.97874"
                        y3="1.29778"
                        z3="0.42437"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.55091"
                        y3="1.80631"
                        z3="-1.91153"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.03824"
                        y3="2.67913"
                        z3="-2.19981"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.10059"
                        y3="3.54497"
                        z3="2.49708"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.71748"
                        y3="4.92625"
                        z3="1.69562"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.10659"
                        y3="4.51797"
                        z3="3.39293"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.67947"
                        y3="-2.27584"
                        z3="-1.1190"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.67805"
                        y3="3.25694"
                        z3="-3.99299"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.87964"
                        y3="3.79327"
                        z3="-2.77409"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.37607"
                        y3="4.7145"
                        z3="-2.98934"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.92667"
                        y3="-4.03601"
                        z3="0.9632"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.9372"
                        y3="-3.18026"
                        z3="-0.23131"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.6419"
                        y3="-1.30709"
                        z3="-1.71252"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.78981"
                        y3="-4.47624"
                        z3="-2.12303"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.82307"
                        y3="-5.35843"
                        z3="-0.89985"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.60141"
                        y3="-5.55893"
                        z3="-0.95985"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a54" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
               </bondArray>
               <formula concise="C20H26I3N3O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">742.9445100000008</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/C20H26I3N3O5/c1-5-10(20(30)31)9-25-19(29)13-14(21)12(18(28)24-7-3)15(22)17(16(13)23)26(8-4)11(27)6-2/h10,24-25,30H,5-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,29,31,27,14,26,30,21,13,12,25,19,16,22,20,17,15,28,18,23,3,2,1,11,10,9,7,8,5,4,6/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1,29.1,31.1/rA:57IIIOO1O1O1O1NNNCCCC3C3C3C3C3C3CC3C3CC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;s12;s9;;s1s15s16;s5s10s16;;s2s15s19;s9;s3s16s19;s4s6s12;s14;s7s9;s25;s21;s8s11s19;s26;s11;s30;s12;s13;s13;s14;s14;s10;s21;s21;s24;s24;s24;s26;s26;s27;s27;s27;s11;s29;s29;s29;s30;s30;s4;s31;s31;s31;/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-6332.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=000215223-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000215223</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">127 127 127 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">5 5 5 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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">0.000398 0.000079 0.111222 0.022912</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.343992e-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">2963.1900970826</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">365</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">833</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">365</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">114</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">C20H26I3N3O5</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="I"
                                 id="a1"
                                 x3="1.677865"
                                 y3="-2.446939"
                                 z3="0.255507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="-4.184592"
                                 y3="-0.72167"
                                 z3="-0.574565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a3"
                                 x3="0.232022"
                                 y3="3.537458"
                                 z3="0.015114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.238179"
                                 y3="0.547756"
                                 z3="1.291947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.419112"
                                 y3="0.936204"
                                 z3="1.661785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="7.174175"
                                 y3="1.840121"
                                 z3="-0.633458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.295532"
                                 y3="-4.627477"
                                 z3="0.603396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.958704"
                                 y3="2.66839"
                                 z3="-1.753575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.569712"
                                 y3="-2.634078"
                                 z3="-0.32733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.873316"
                                 y3="1.056876"
                                 z3="-0.620008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.409666"
                                 y3="2.717097"
                                 z3="0.542427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.250053"
                                 y3="0.388583"
                                 z3="-0.091471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.252303"
                                 y3="1.53526"
                                 z3="-0.436351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.330564"
                                 y3="-0.669285"
                                 z3="-1.231316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.158064"
                                 y3="-1.268402"
                                 z3="-0.207257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.610504"
                                 y3="0.455135"
                                 z3="0.098403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.200346"
                                 y3="-0.899911"
                                 z3="0.018658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.045206"
                                 y3="0.82601"
                                 z3="0.456767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.731231"
                                 y3="1.154894"
                                 z3="-0.297609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.106317"
                                 y3="-0.209863"
                                 z3="-0.341737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.849571"
                                 y3="-3.185064"
                                 z3="-1.693113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.367124"
                                 y3="1.46668"
                                 z3="-0.07623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.619217"
                                 y3="1.010948"
                                 z3="0.12534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.208405"
                                 y3="-1.889927"
                                 z3="-0.884208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.884083"
                                 y3="-3.44517"
                                 z3="0.785391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.71388"
                                 y3="-2.826027"
                                 z3="2.176859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.760497"
                                 y3="-4.136855"
                                 z3="-2.223282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.754445"
                                 y3="2.251387"
                                 z3="-0.574983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.375552"
                                 y3="-3.681525"
                                 z3="3.272687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.453911"
                                 y3="3.757472"
                                 z3="0.486008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.178826"
                                 y3="4.910035"
                                 z3="1.47027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.93159"
                                 y3="-0.098731"
                                 z3="0.845851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.24634"
                                 y3="2.274064"
                                 z3="0.385427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.579519"
                                 y3="2.043047"
                                 z3="-1.359955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.298388"
                                 y3="-1.01151"
                                 z3="-1.436564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.708212"
                                 y3="-0.176671"
                                 z3="-2.149435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.492242"
                                 y3="0.965371"
                                 z3="-1.563219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.808463"
                                 y3="-3.728879"
                                 z3="-1.626944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.985528"
                                 y3="-2.326333"
                                 z3="-2.374198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.192494"
                                 y3="-2.62718"
                                 z3="-1.707033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.844435"
                                 y3="-2.390719"
                                 z3="0.03211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.26085"
                                 y3="-1.602685"
                                 z3="-0.70948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.126961"
                                 y3="-1.799093"
                                 z3="2.181832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.629522"
                                 y3="-2.721441"
                                 z3="2.381926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.202768"
                                 y3="-3.620675"
                                 z3="-2.372652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.611887"
                                 y3="-4.974899"
                                 z3="-1.523002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.086233"
                                 y3="-4.55273"
                                 z3="-3.195041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.165141"
                                 y3="2.318603"
                                 z3="1.452114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.179464"
                                 y3="-3.246353"
                                 z3="4.268855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.467464"
                                 y3="-3.741903"
                                 z3="3.123138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.984984"
                                 y3="-4.712287"
                                 z3="3.250914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.473721"
                                 y3="4.12047"
                                 z3="-0.555402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.440058"
                                 y3="3.297525"
                                 z3="0.697304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.133536"
                                 y3="0.977302"
                                 z3="1.381809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.141684"
                                 y3="4.553584"
                                 z3="2.516976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.219848"
                                 y3="5.404415"
                                 z3="1.238184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.984042"
                                 y3="5.663289"
                                 z3="1.402131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a54" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a48" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                        </bondArray>
                        <formula concise="C20H26I3N3O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">742.9445100000008</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26I3N3O5/c1-5-10(20(30)31)9-25-19(29)13-14(21)12(18(28)24-7-3)15(22)17(16(13)23)26(8-4)11(27)6-2/h10,24-25,30H,5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,29,31,27,14,26,30,21,13,12,25,19,16,22,20,17,15,28,18,23,3,2,1,11,10,9,7,8,5,4,6/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1,29.1,31.1/rA:57IIIOO1O1O1O1NNNCCCC3C3C3C3C3C3CC3C3CC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;s12;s9;;s1s15s16;s5s10s16;;s2s15s19;s9;s3s16s19;s4s6s12;s14;s7s9;s25;s21;s8s11s19;s26;s11;s30;s12;s13;s13;s14;s14;s10;s21;s21;s24;s24;s24;s26;s26;s27;s27;s27;s11;s29;s29;s29;s30;s30;s4;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0917146 0.0576438 0.0389546</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= 27730 NPrTT= 137710 LenC2= 21937 LenP2D= 64285.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 365 RedAO= T EigKep= 3.13D-04 NBF= 365</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 365 1.00D-06 EigRej= -1.00D+00 NBFU= 365</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="8">Defaulting to unpruned grid for atomic number 53.</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= 344 344 344 344 344 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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.03707941369</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.43401212094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.603067292754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.91890886659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.484896745655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1349.97377168473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054862818139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.67377468454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.700002999814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.71564446106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041869776519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.73477453255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019130071484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74025520748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005480674936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74150097244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001245764955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74178205267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000281080229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74180590617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023853503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74181032987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004423699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74181106734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000737469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74181114187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74181115009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74181115074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74181115090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74181115092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.74181115093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1350.74181115</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.320433255497e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.063104595614e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.428739431883e+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=      423319 IEndB=      423319 NGot=   402653184 MDV=   402380096</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402380096 LenY=   402246430</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="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= 402652245 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</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= 660000000 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="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</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">172 vectors produced by pass 0 Test12= 2.86D-14 1.00D-09 XBig12= 6.94D+02 7.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 172 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 2.86D-14 1.00D-09 XBig12= 2.74D+02 2.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 2.86D-14 1.00D-09 XBig12= 8.19D-01 9.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 2.86D-14 1.00D-09 XBig12= 8.49D-04 1.94D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">124 vectors produced by pass 4 Test12= 2.86D-14 1.00D-09 XBig12= 1.64D-07 3.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 2.86D-14 1.00D-09 XBig12= 2.54D-11 4.25D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.86D-14 1.00D-09 XBig12= 7.11D-15 7.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 825 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 345.67 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">411.365 2.273 392.925 7.781 0.598 232.735</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">656.522 26.727 694.162 35.067 -29.149 455.981</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">PT18335.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-24T08:20:59.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="114">-18.81887 -18.77431 -18.75810 -18.75335 -18.73894 -14.05158 -14.04621 -14.04591 -10.04368 -10.02895 -10.02558 -10.00451 -9.99605 -9.99570 -9.99415 -9.99356 -9.96883 -9.96786 -9.95370 -9.94718 -9.93838 -9.93061 -9.91191 -9.90919 -9.90457 -9.89223 -9.88544 -9.88247 -1.02414 -0.97136 -0.96586 -0.95437 -0.94328 -0.88081 -0.86887 -0.86359 -0.82832 -0.75984 -0.74893 -0.73934 -0.71099 -0.70422 -0.68443 -0.68212 -0.66635 -0.66320 -0.65724 -0.63315 -0.60486 -0.60037 -0.58528 -0.57747 -0.57439 -0.56403 -0.55330 -0.55202 -0.53692 -0.52054 -0.49144 -0.48730 -0.47704 -0.46212 -0.45510 -0.44221 -0.43854 -0.43377 -0.42400 -0.41797 -0.41379 -0.41199 -0.40865 -0.40583 -0.39396 -0.38893 -0.38509 -0.37795 -0.37563 -0.37223 -0.36865 -0.36587 -0.36184 -0.35825 -0.35255 -0.34796 -0.34573 -0.34167 -0.33916 -0.33696 -0.33597 -0.33293 -0.32280 -0.32219 -0.31666 -0.31463 -0.30932 -0.30835 -0.30579 -0.30162 -0.30111 -0.29268 -0.28207 -0.25763 -0.25479 -0.25177 -0.25071 -0.24470 -0.24315 -0.24057 -0.23607 -0.23014 -0.22603 -0.22322 -0.21625 -0.20646</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="251">-0.11631 -0.09149 -0.09002 -0.07888 -0.07548 -0.06232 -0.05128 -0.04336 -0.03027 0.00387 0.01193 0.02443 0.02754 0.02798 0.03107 0.03337 0.03765 0.04201 0.04699 0.04973 0.06595 0.07409 0.09272 0.09663 0.10088 0.10538 0.10614 0.11044 0.11660 0.11720 0.12126 0.12497 0.12649 0.12930 0.13474 0.14234 0.14624 0.15052 0.15361 0.15789 0.16071 0.16080 0.16235 0.16536 0.16698 0.16792 0.17358 0.17786 0.18144 0.18245 0.18511 0.18784 0.18898 0.18984 0.19281 0.19675 0.19932 0.20488 0.20703 0.20960 0.21522 0.22078 0.22646 0.23186 0.24098 0.24618 0.24824 0.25179 0.25521 0.25571 0.26742 0.26826 0.27185 0.27351 0.28033 0.28313 0.28604 0.28690 0.29267 0.29802 0.30030 0.30432 0.30595 0.31142 0.31682 0.31798 0.32209 0.33189 0.33396 0.34239 0.34745 0.35118 0.35994 0.36587 0.37027 0.37117 0.37752 0.38211 0.38562 0.38987 0.39761 0.40000 0.41359 0.41923 0.42322 0.43171 0.43380 0.44132 0.44282 0.44698 0.45324 0.45628 0.45837 0.46324 0.46751 0.47363 0.47708 0.47838 0.48400 0.48755 0.50262 0.51074 0.51566 0.52303 0.52670 0.54452 0.54642 0.55524 0.56364 0.57905 0.58803 0.59063 0.60015 0.62410 0.63626 0.63881 0.65187 0.66424 0.66912 0.67184 0.67386 0.69311 0.69969 0.71503 0.74091 0.75342 0.76120 0.78429 0.79018 0.79309 0.79925 0.80676 0.81867 0.82628 0.82776 0.83852 0.84187 0.84603 0.85158 0.85876 0.86708 0.87396 0.88048 0.88562 0.89087 0.90444 0.91609 0.92961 0.93832 0.95395 0.95739 0.96969 0.97413 1.00068 1.00117 1.01340 1.02800 1.03556 1.04496 1.05550 1.05910 1.07772 1.08129 1.08404 1.08813 1.09027 1.09808 1.10313 1.10918 1.11275 1.11414 1.11715 1.12602 1.13193 1.14080 1.15717 1.17358 1.18364 1.19183 1.19485 1.19918 1.22117 1.24721 1.26466 1.29869 1.32264 1.34586 1.35953 1.37066 1.37689 1.38403 1.41147 1.43997 1.48413 1.55011 1.61152 1.67423 1.71017 1.71153 1.73185 13.23202 14.07679 14.34465 22.26732 22.38528 22.43837 22.50472 22.51695 22.52142 22.53352 22.53614 22.55751 22.57979 22.58785 22.59363 22.61290 22.64043 22.64694 22.65551 22.65851 22.67156 22.67665 22.83346 31.44864 31.45801 31.55864 41.44849 41.53457 41.53805 41.54893 41.56698</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">I I I O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">0.149688 0.170523 0.166974 -0.404632 -0.200740 -0.240611 -0.259355 -0.214962 -0.253925 -0.306948 -0.318983 -0.097862 -0.439389 -0.393425 0.677074 0.550287 -0.736343 0.019035 0.547373 -0.700323 -0.348771 -0.769237 0.150134 -0.688164 0.209415 -0.462537 -0.666086 0.050794 -0.678945 -0.310007 -0.662379 0.287755 0.262915 0.252013 0.227928 0.218112 0.333240 0.262734 0.228332 0.218253 0.223244 0.229158 0.236971 0.249001 0.215714 0.261807 0.218026 0.324209 0.210453 0.225195 0.241456 0.258508 0.225389 0.376638 0.208254 0.241060 0.225961</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">I I I O O O O O N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.149688 0.170523 0.166974 -0.027994 -0.200740 -0.240611 -0.259355 -0.214962 -0.253925 0.026291 0.005226 0.189893 0.075540 0.052615 0.677074 0.550287 -0.736343 0.019035 0.547373 -0.700323 0.142295 -0.769237 0.150134 -0.017509 0.209415 0.023435 0.029461 0.050794 -0.001841 0.173890 0.012896</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">-6.28253830e-02 8.16147838e-01 2.41531590e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.11364544e+02 2.27326915e+00 3.92925282e+02 7.78116902e+00 5.97895929e-01 2.32735066e+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">-4.4369 -1.4758 -0.0008 -0.0005 0.0002 3.5515 9.3270 14.2569 17.3547</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"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="165">9.0859 13.9459 17.2712 19.7737 23.3818 25.2515 27.9207 38.2460 38.3631 46.0973 47.5519 55.1644 72.0946 72.7658 82.0471 87.0939 90.7030 94.4572 96.6825 110.5839 113.0735 117.1492 121.5074 149.2763 160.5761 161.1686 177.4775 185.8500 197.0763 201.9744 208.7916 214.3266 227.4914 237.9162 250.6860 261.4176 262.9946 286.5148 292.1650 324.6937 353.8902 362.2873 364.7971 382.2247 401.8638 425.7315 431.0521 460.4808 482.1608 499.0559 520.7959 534.5761 568.3331 581.1838 594.5805 595.4390 618.7163 651.9863 663.6061 671.7954 684.7452 706.8680 721.6422 734.7206 747.7495 756.5672 758.2577 766.9480 788.9532 800.9671 806.8212 836.2772 879.9406 887.4356 902.2904 904.7161 964.7878 986.8471 1004.3189 1012.7782 1022.5187 1042.6904 1051.3562 1066.7566 1068.6693 1076.7808 1080.4674 1087.6599 1101.3699 1105.6618 1108.5137 1134.4881 1142.8593 1151.9593 1206.1199 1221.8543 1230.2726 1235.5195 1240.3548 1260.5644 1271.0893 1272.0725 1285.8951 1297.1048 1310.4747 1314.2889 1318.0301 1327.9803 1336.2076 1347.5566 1353.6780 1366.6678 1379.7450 1381.8796 1386.5758 1392.9199 1394.1136 1397.9690 1441.6558 1447.6012 1448.0678 1464.4747 1467.3859 1468.5605 1469.4202 1476.3519 1477.9515 1480.8340 1481.4373 1482.4091 1483.2929 1485.2440 1493.3398 1505.4655 1510.4738 1602.4160 1604.3770 1608.4611 1649.6717 2980.5593 2981.9517 2982.3757 2982.4925 2984.3460 2991.7581 2997.8871 3012.5857 3015.1218 3033.4924 3035.3743 3056.9721 3065.8996 3072.3461 3078.0541 3082.1508 3086.9856 3087.0347 3088.7441 3093.2091 3096.9224 3106.4983 3113.4474 3496.3414 3536.0949 3553.3678</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="165">2.5786 5.3719 4.9002 4.7875 4.8847 5.2692 5.5094 3.8755 5.2396 4.1993 5.2303 4.9961 4.5004 5.8676 6.2428 3.9465 13.2257 2.6155 10.6599 6.8483 5.8200 2.6094 7.0504 4.9358 21.2603 3.9011 2.9917 3.7968 1.9595 1.2754 1.8042 1.6767 3.1000 3.2930 2.9609 2.5964 2.5196 2.4510 2.5429 5.6951 5.0659 3.7424 4.1236 3.9326 5.3735 5.5601 5.8095 6.4930 6.5374 5.0574 3.2101 3.5432 2.4981 1.4039 1.5736 3.1116 1.3075 3.9078 8.2856 7.0833 6.6148 4.9506 3.6059 3.8800 3.6209 2.6914 2.5666 2.3009 1.4592 1.3798 2.0783 2.2475 2.5219 2.6342 2.7695 2.4348 1.8725 2.4857 2.8327 6.2414 2.4995 2.8109 2.5414 3.3009 2.8908 2.3995 1.6848 2.0949 2.1440 1.9836 2.5598 2.3625 1.7172 2.5576 3.2903 2.4477 1.4125 2.6369 1.3759 1.1859 1.1974 1.2433 4.1709 2.5360 2.2287 1.4586 5.4143 1.3994 1.8032 1.3992 1.3900 1.3942 1.6178 2.6053 1.2348 1.2215 1.2106 1.2071 1.1077 1.1497 1.0998 1.0509 1.0825 1.0407 1.1020 1.0469 1.0466 1.1880 1.2307 1.2504 1.0686 1.1241 1.8353 6.8533 9.2631 7.6284 7.5936 8.2797 7.9768 1.0578 1.0379 1.0601 1.0590 1.0449 1.0364 1.0365 1.0594 1.0597 1.0980 1.0987 1.0891 1.0963 1.1036 1.1002 1.1002 1.0971 1.0977 1.1032 1.1005 1.1014 1.1000 1.1024 1.0637 1.0778 1.0788</array>
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                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="57">53 53 53 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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      </module>
   </module>
</module>
