<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000190964</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-5.9768"
                        y3="-1.61278"
                        z3="2.31754"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.28316"
                        y3="1.00494"
                        z3="-0.98103"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.86082"
                        y3="3.32176"
                        z3="0.8678"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.3510"
                        y3="3.51649"
                        z3="0.87845"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.76218"
                        y3="-0.33413"
                        z3="-1.25465"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.64545"
                        y3="-0.20798"
                        z3="0.21086"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.68095"
                        y3="-2.34665"
                        z3="1.0719"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.32566"
                        y3="-0.21004"
                        z3="-0.71245"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.84986"
                        y3="-2.35977"
                        z3="-0.2866"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.86577"
                        y3="-0.67393"
                        z3="-1.55785"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.15004"
                        y3="-4.15791"
                        z3="0.85853"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-8.09051"
                        y3="-0.0565"
                        z3="0.23015"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.42768"
                        y3="2.0347"
                        z3="1.02317"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.08674"
                        y3="1.13182"
                        z3="-0.2002"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.98088"
                        y3="2.14379"
                        z3="1.03291"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.46369"
                        y3="1.44991"
                        z3="-0.25517"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.35431"
                        y3="0.2248"
                        z3="-0.00897"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.39085"
                        y3="-0.77371"
                        z3="-0.07521"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.3918"
                        y3="-1.23567"
                        z3="0.90003"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.42836"
                        y3="-2.0994"
                        z3="0.48339"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.24507"
                        y3="-2.88853"
                        z3="0.3515"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.76164"
                        y3="-1.07001"
                        z3="-0.81342"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.07713"
                        y3="0.75104"
                        z3="-1.90532"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.68459"
                        y3="1.56335"
                        z3="-0.74639"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.09915"
                        y3="1.15681"
                        z3="-0.45381"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.37499"
                        y3="0.19372"
                        z3="0.52345"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.16682"
                        y3="1.73582"
                        z3="-1.16641"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.68999"
                        y3="-0.18592"
                        z3="0.78765"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.47749"
                        y3="1.36028"
                        z3="-0.91276"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.76443"
                        y3="0.37482"
                        z3="0.07003"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.9870"
                        y3="1.66961"
                        z3="1.97603"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.32734"
                        y3="1.58372"
                        z3="-0.89351"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.4366"
                        y3="1.74625"
                        z3="1.96055"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.94795"
                        y3="2.17009"
                        z3="-0.96039"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.83599"
                        y3="-0.55421"
                        z3="0.58979"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.31148"
                        y3="0.50078"
                        z3="0.47638"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.29144"
                        y3="3.80212"
                        z3="0.10792"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.98335"
                        y3="4.05159"
                        z3="1.6256"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.42175"
                        y3="-1.07008"
                        z3="1.19571"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.96346"
                        y3="-0.54989"
                        z3="-1.79897"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.71562"
                        y3="-1.2378"
                        z3="-1.45057"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.74708"
                        y3="0.77447"
                        z3="-2.79488"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.10439"
                        y3="1.20586"
                        z3="-2.21308"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.0449"
                        y3="1.45618"
                        z3="0.15683"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.63363"
                        y3="2.64354"
                        z3="-0.99519"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.9406"
                        y3="-4.58021"
                        z3="1.32035"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.69203"
                        y3="-4.6990"
                        z3="0.7419"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.55147"
                        y3="-0.25899"
                        z3="1.08413"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.96101"
                        y3="2.48968"
                        z3="-1.92738"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.29168"
                        y3="1.80893"
                        z3="-1.47705"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.31122"
                        y3="-0.59805"
                        z3="1.05946"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.82262"
                        y3="0.57748"
                        z3="-0.04896"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a51" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <formula concise="C 18 H 22 I 1 N 7 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">505.14156999999983</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/C18H22IN7O4/c19-9-5-8(1-2-10(9)20)3-4-22-18-24-15(21)12-16(25-18)26(7-23-12)17-14(29)13(28)11(6-27)30-17/h1-2,5,7,11,13-14,17,22,27-29H,3-4,6,20-21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,24,23,26,17,19,25,28,30,16,20,15,13,21,18,14,22,1,12,11,10,7,9,8,6,5,4,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,18.3,23.2,24.2,25.2/rA:52IOOOONN2N2N2NNNCCCCCC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s2s6s13;s4s13;s2s15;s5s16;s6s8;s6s7;s7s18;s9s11s20;s8s9s10;s10;s23;s24;s25;s25;s1s26;s27;s12s28s29;s13;s14;s15;s16;s17;s17;s3;s4;s19;s5;s10;s23;s23;s24;s24;s11;s11;s26;s27;s29;s12;s12;/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-20212.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=000190964.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">000190964</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">127 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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="52">5 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 20 23 23 23 24 24 24 25 25 26 26 27 27 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">28 14 16 13 37 15 38 17 40 14 18 19 19 20 18 22 21 22 22 23 41 21 46 47 30 51 52 14 15 31 32 16 33 17 34 35 36 20 39 21 24 42 43 25 44 45 26 27 28 48 29 49 30 30 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">2.1116 1.4343 1.4555 1.4149 0.9968 1.4301 0.9898 1.425 0.9903 1.4693 1.4057 1.445 1.3301 1.4059 1.3632 1.3899 1.3732 1.396 1.3893 1.4819 1.0255 1.3702 1.0083 1.0077 1.4036 1.0148 1.0079 1.5582 1.5571 1.1115 1.1232 1.5407 1.1074 1.5345 1.1183 1.1109 1.1081 1.4391 1.0843 1.4284 1.5401 1.1139 1.117 1.5006 1.112 1.1096 1.3995 1.4082 1.394 1.0943 1.3868 1.0908 1.4085 1.421 1.0875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">14 13 15 17 14 14 18 19 18 21 22 22 23 21 21 46 30 30 51 3 3 3 14 14 15 2 2 2 6 6 13 4 4 4 13 13 16 2 2 2 15 15 17 5 5 5 16 16 35 6 6 8 6 6 7 7 7 18 9 9 11 8 8 9 10 10 10 24 24 42 23 23 23 25 25 44 24 24 26 25 25 28 25 25 29 1 1 26 27 27 30 12 12 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">16 37 38 40 18 19 19 20 22 22 23 41 41 46 47 47 51 52 52 14 15 31 15 31 31 6 13 32 13 32 32 13 16 33 16 33 33 15 17 34 17 34 34 16 35 36 35 36 36 8 20 20 7 39 39 18 21 21 11 20 20 9 10 10 24 42 43 42 43 43 25 44 45 44 45 45 26 27 27 28 48 48 29 49 49 26 30 30 30 50 50 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">112.2115 110.4256 109.954 109.5778 125.3191 128.8157 105.7721 105.9723 112.9151 118.733 120.8731 116.4744 115.7882 120.2072 120.836 118.9021 117.562 117.476 113.8294 110.683 109.6695 103.5373 105.2937 113.3267 114.4029 108.7943 107.2265 105.2788 111.9897 109.6645 113.5423 108.95 105.1234 109.1816 106.0105 112.9919 114.1867 107.4843 107.8594 103.5111 114.0353 111.8946 111.3465 109.8175 109.2493 103.4933 112.0582 111.8872 109.9746 128.7637 105.5749 125.6419 112.3106 120.8012 126.8688 110.349 132.8105 116.8402 118.2538 119.3879 122.351 126.4161 118.9619 114.5431 112.767 107.054 109.3857 110.6484 109.6361 107.1678 112.0634 109.481 109.0621 110.9653 110.532 104.449 120.5554 120.3083 119.1353 120.3776 119.6127 120.0093 120.8416 119.6147 119.5437 116.7107 122.3137 120.9722 120.3398 120.0639 119.5899 122.699 118.8664 118.3217</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="142">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 D135 D136 D137 D138 D139 D140 D141 D142</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="142">16 16 16 14 14 14 37 37 37 38 38 38 40 40 40 18 18 18 19 19 19 14 14 19 19 14 14 18 18 20 20 19 19 22 22 18 18 22 22 21 21 23 23 41 41 22 22 22 41 41 41 46 46 47 47 51 51 52 52 3 3 3 15 15 15 31 31 31 3 3 3 14 14 14 31 31 31 4 4 4 13 13 13 33 33 33 2 2 2 15 15 15 34 34 34 6 6 8 8 7 7 18 18 10 10 10 42 42 42 43 43 43 23 23 44 44 45 45 24 24 27 27 24 24 26 26 25 25 48 48 25 25 49 49 1 1 26 26 27 27 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="142">2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="142">14 14 14 16 16 16 13 13 13 15 15 15 17 17 17 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 18 18 22 22 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 21 21 21 30 30 30 30 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="142">6 13 32 15 17 34 14 15 31 13 16 33 16 35 36 2 13 32 2 13 32 8 20 8 20 7 39 7 39 6 39 18 21 6 20 9 10 11 20 8 10 8 9 8 9 24 42 43 24 42 43 9 20 9 20 28 29 28 29 2 6 32 2 6 32 2 6 32 4 16 33 4 16 33 4 16 33 2 17 34 2 17 34 2 17 34 5 35 36 5 35 36 5 35 36 7 21 7 21 9 11 9 11 25 44 45 25 44 45 25 44 45 26 27 26 27 26 27 28 48 28 48 29 49 29 49 1 30 1 30 30 50 30 50 12 29 12 29 12 28 12 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="142">-107.3302 13.9768 135.1888 -9.8693 113.5076 -128.4098 -66.6124 49.132 171.6355 60.4285 173.6867 -63.3996 -55.9782 67.2975 -175.5799 -122.2206 119.4332 -7.562 53.761 -64.5853 168.4196 -3.385 178.1697 179.8676 1.4223 -177.9498 0.5581 -1.3561 177.1519 0.65 -177.7481 0.2979 -179.4939 -179.7129 -1.5558 3.0379 -173.547 -179.6535 1.3095 -3.0429 173.6724 -17.8506 165.1703 -167.618 15.4028 -79.9611 158.1172 42.3163 70.0018 -51.9199 -167.7208 179.0726 -1.9206 1.7919 -179.2013 17.1357 -166.7964 158.866 -25.066 106.2649 -134.462 -9.586 -12.1744 107.0987 -128.0253 -137.9323 -18.6593 106.2167 -0.113 -112.788 121.4245 119.0044 6.3294 -119.4581 -115.907 131.418 5.6304 -113.769 126.7232 -0.778 1.5411 -117.9667 114.5321 126.595 7.0872 -120.414 61.4698 -60.14 175.8041 -179.2344 59.1557 -64.9002 -51.4515 -173.0614 62.8827 -1.12 178.7088 -179.6283 0.2004 179.7514 0.7555 -0.0298 -179.0257 -68.2154 55.3506 169.0701 51.655 175.2211 -71.0595 169.6481 -66.7859 46.9335 93.54 -86.0982 -29.1887 151.1731 -144.5826 35.7792 -179.685 0.5519 -0.0425 -179.8057 179.4632 -0.5657 -0.1801 179.791 -178.5358 0.8099 1.2264 -179.4279 -0.3551 -179.4321 179.6737 0.5967 -5.922 177.9896 174.7695 -1.3188 -175.1522 1.0892 3.9291 -179.8295</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="142">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 24976 NPrTT= 127437 LenC2= 19229 LenP2D= 58000.</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= 345 RedAO= T EigKep= 5.84D-04 NBF= 345</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345</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 31 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="150">0.00113 0.00166 0.00254 0.00289 0.00359 0.00462 0.00624 0.00762 0.00809 0.01042 0.01136 0.01396 0.01516 0.01624 0.01651 0.01678 0.01722 0.01756 0.01821 0.01845 0.01883 0.01896 0.01929 0.02026 0.02066 0.02080 0.02086 0.02088 0.02106 0.02130 0.02155 0.02555 0.03125 0.03183 0.03554 0.04036 0.04095 0.04287 0.04704 0.04901 0.05008 0.05168 0.05347 0.05410 0.05524 0.05851 0.05903 0.06083 0.06364 0.07210 0.07321 0.07998 0.08631 0.09305 0.09474 0.11292 0.11775 0.12891 0.12938 0.13511 0.13747 0.13752 0.15334 0.15740 0.15887 0.15946 0.15994 0.16000 0.16002 0.16008 0.16015 0.16034 0.16188 0.16300 0.17485 0.18030 0.19567 0.20032 0.21568 0.22094 0.22160 0.22298 0.22377 0.22546 0.23557 0.24262 0.24318 0.24915 0.24931 0.24979 0.25006 0.25045 0.25072 0.25202 0.25333 0.25519 0.26075 0.28140 0.28625 0.29102 0.29265 0.31585 0.31859 0.32002 0.32184 0.32349 0.32425 0.32624 0.32639 0.32745 0.32859 0.32943 0.33896 0.34340 0.34702 0.34761 0.35102 0.35320 0.35504 0.36385 0.38008 0.38518 0.39969 0.40331 0.40780 0.41453 0.41873 0.42175 0.43472 0.43606 0.44264 0.44472 0.44656 0.45048 0.45142 0.45847 0.45966 0.46285 0.46361 0.46473 0.47306 0.48655 0.48698 0.48983 0.49276 0.49664 0.50940 0.51784 0.53379 0.56643</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.57311630D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00112590 0.00000070</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000050 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000032 0.000007 0.006529 0.001126</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.156032e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 20 23 23 23 24 24 24 25 25 26 26 27 27 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">28 14 16 13 37 15 38 17 40 14 18 19 19 20 18 22 21 22 22 23 41 21 46 47 30 51 52 14 15 31 32 16 33 17 34 35 36 20 39 21 24 42 43 25 44 45 26 27 28 48 29 49 30 30 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">2.1666 1.4848 1.4876 1.4578 0.9985 1.4698 0.9895 1.4612 0.9923 1.4578 1.4043 1.4136 1.3421 1.4093 1.3567 1.3778 1.3629 1.386 1.3781 1.4643 1.0204 1.371 1.0174 1.0173 1.3903 1.0177 1.0153 1.5541 1.5609 1.1069 1.1039 1.5398 1.1083 1.5283 1.1074 1.113 1.103 1.4181 1.087 1.4296 1.5616 1.1058 1.1032 1.5191 1.1054 1.1074 1.4192 1.4193 1.4085 1.0946 1.4054 1.0972 1.4264 1.4293 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">14 13 15 17 14 14 18 19 18 21 22 22 23 21 21 46 30 30 51 3 3 3 14 14 15 2 2 2 6 6 13 4 4 4 13 13 16 2 2 2 15 15 17 5 5 5 16 16 35 6 6 8 6 6 7 7 7 18 9 9 11 8 8 9 10 10 10 24 24 42 23 23 23 25 25 44 24 24 26 25 25 28 25 25 29 1 1 26 27 27 30 12 12 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">16 37 38 40 18 19 19 20 22 22 23 41 41 46 47 47 51 52 52 14 15 31 15 31 31 6 13 32 13 32 32 13 16 33 16 33 33 15 17 34 17 34 34 16 35 36 35 36 36 8 20 20 7 39 39 18 21 21 11 20 20 9 10 10 24 42 43 42 43 43 25 44 45 44 45 45 26 27 27 28 48 48 29 49 49 26 30 30 30 50 50 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">109.6118 106.7598 110.384 107.6043 125.0379 128.5097 106.4519 104.2874 111.67 118.576 123.7838 115.3119 120.2903 119.5713 119.2753 121.1524 120.5754 120.4476 118.9751 107.8538 109.0684 110.5188 104.188 111.5342 113.3666 108.6968 106.1391 110.584 114.7495 107.1429 109.5401 111.1702 108.8316 111.3872 102.693 111.0816 111.3475 104.3829 106.6677 109.4534 115.8875 109.5588 110.5432 111.3538 111.1072 105.7197 109.2466 109.9822 109.3702 127.8106 105.0447 127.1385 112.8541 122.195 124.879 111.3594 132.5575 116.0825 119.2196 119.3098 121.4703 127.2121 117.9457 114.8406 113.6331 108.2483 107.8827 109.584 108.7954 108.5776 113.105 107.6482 107.5191 111.1955 110.0868 107.0276 120.8769 121.5701 117.5055 120.901 119.3548 119.7437 121.6216 119.3735 119.0037 118.3389 119.5626 122.0968 121.4498 120.1003 118.4485 122.9526 120.6219 116.4251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="141">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 D135 D136 D137 D138 D139 D140 D141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">16 16 16 14 14 14 37 37 37 38 38 38 40 40 40 18 18 18 19 19 19 14 14 19 19 14 14 18 18 20 20 19 19 22 22 18 18 22 22 21 21 23 23 41 41 22 22 22 41 41 41 46 46 47 47 51 51 52 52 3 3 3 15 15 15 31 31 31 3 3 3 14 14 14 31 31 31 4 4 4 13 13 13 33 33 33 2 2 2 15 15 15 34 34 34 6 6 8 8 7 7 18 18 10 10 10 42 42 42 43 43 43 23 23 44 44 45 45 24 24 27 27 24 24 26 26 25 25 48 48 25 25 49 49 1 1 26 26 27 27 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">14 14 14 16 16 16 13 13 13 15 15 15 17 17 17 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 18 18 22 22 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 21 21 21 30 30 30 30 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="141">6 13 32 15 17 34 14 15 31 13 16 33 16 35 36 2 13 32 2 13 32 8 20 8 20 7 39 7 39 6 39 18 21 6 20 9 10 11 20 8 10 8 9 8 9 24 42 43 24 42 43 9 20 9 20 28 29 28 29 2 6 32 2 6 32 2 6 32 4 16 33 4 16 33 4 16 33 2 17 34 2 17 34 2 17 34 5 35 36 5 35 36 5 35 36 7 21 7 21 9 11 9 11 25 44 45 25 44 45 25 44 45 26 27 26 27 26 27 28 48 28 48 29 49 29 49 1 30 1 30 30 50 30 50 12 29 12 29 12 28 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="141">-129.1618 -5.2415 113.4837 26.006 149.1865 -91.1945 -139.1039 -26.535 98.7352 93.9305 -153.6718 -30.5363 -53.599 68.4268 -173.0195 -126.8258 114.5445 -7.3001 52.9174 -65.7124 172.443 -0.6057 -179.7426 179.6038 0.4669 179.9097 -3.0345 -0.3096 176.7462 0.005 -176.9578 0.3074 -179.4001 -179.8265 -0.8721 1.291 -178.2253 179.7825 -0.0156 -0.909 178.6202 -4.6236 175.8008 -175.637 4.7875 -86.3066 151.72 34.4056 84.2814 -37.692 -155.0065 179.6784 -0.5281 0.0468 179.8404 0.1104 -179.647 179.5987 -0.1587 98.5448 -141.398 -20.8663 -17.2696 102.7877 -136.6806 -139.9226 -19.8654 100.6663 33.5972 -82.6374 158.2364 148.5571 32.3225 -86.8037 -89.9994 153.7661 34.6398 -153.5706 89.4559 -36.4428 -35.6701 -152.6437 81.4576 83.2701 -33.7034 -159.6021 61.8113 -61.2854 178.664 177.5022 54.4056 -65.6451 -57.1 179.8033 59.7527 -0.4931 179.267 -179.6377 0.1224 -179.9397 0.2669 0.3636 -179.4298 -63.6642 59.5814 174.5846 57.5651 -179.1893 -64.1861 176.1382 -60.6162 54.387 86.3056 -91.1251 -34.9576 147.6117 -153.397 29.1723 -177.3711 2.8794 0.161 -179.5885 177.4229 -2.981 -0.0911 179.5051 -179.6165 -0.1065 0.132 179.642 -0.0373 179.529 -179.6349 -0.0686 -0.2856 179.4813 -179.7898 -0.0229 179.8665 0.0938 0.2932</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="141">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.976795"
                                 y3="-1.612776"
                                 z3="2.317543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.283156"
                                 y3="1.004938"
                                 z3="-0.981027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.86082"
                                 y3="3.321762"
                                 z3="0.8678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.350997"
                                 y3="3.516488"
                                 z3="0.878453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.762177"
                                 y3="-0.334127"
                                 z3="-1.254649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.645451"
                                 y3="-0.207975"
                                 z3="0.210857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.680948"
                                 y3="-2.346654"
                                 z3="1.071903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.325659"
                                 y3="-0.210042"
                                 z3="-0.71245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.849864"
                                 y3="-2.359767"
                                 z3="-0.286598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.865766"
                                 y3="-0.673934"
                                 z3="-1.557848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.150037"
                                 y3="-4.157912"
                                 z3="0.858526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-8.090505"
                                 y3="-0.056499"
                                 z3="0.230148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.427682"
                                 y3="2.034699"
                                 z3="1.023172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.086735"
                                 y3="1.131817"
                                 z3="-0.200195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.98088"
                                 y3="2.14379"
                                 z3="1.032906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.463687"
                                 y3="1.449912"
                                 z3="-0.255174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.354305"
                                 y3="0.224803"
                                 z3="-0.008966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.390852"
                                 y3="-0.773711"
                                 z3="-0.075213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.391801"
                                 y3="-1.235667"
                                 z3="0.900027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.428362"
                                 y3="-2.099397"
                                 z3="0.483392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.245071"
                                 y3="-2.88853"
                                 z3="0.351502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.761638"
                                 y3="-1.070007"
                                 z3="-0.813417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.077126"
                                 y3="0.751044"
                                 z3="-1.905324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.684588"
                                 y3="1.563348"
                                 z3="-0.746388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.099147"
                                 y3="1.156809"
                                 z3="-0.453809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.374991"
                                 y3="0.193717"
                                 z3="0.523448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.166817"
                                 y3="1.735819"
                                 z3="-1.166409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.689987"
                                 y3="-0.185922"
                                 z3="0.787653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.477486"
                                 y3="1.360278"
                                 z3="-0.912761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.76443"
                                 y3="0.374824"
                                 z3="0.070025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.986995"
                                 y3="1.66961"
                                 z3="1.976033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.327342"
                                 y3="1.583721"
                                 z3="-0.893511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.436596"
                                 y3="1.746246"
                                 z3="1.960545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.947954"
                                 y3="2.170088"
                                 z3="-0.960387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.835991"
                                 y3="-0.554206"
                                 z3="0.589792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.311477"
                                 y3="0.500776"
                                 z3="0.476377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.29144"
                                 y3="3.80212"
                                 z3="0.107915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.983348"
                                 y3="4.051593"
                                 z3="1.625597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.421753"
                                 y3="-1.07008"
                                 z3="1.19571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.963463"
                                 y3="-0.549887"
                                 z3="-1.798969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.715623"
                                 y3="-1.237797"
                                 z3="-1.450568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.747078"
                                 y3="0.77447"
                                 z3="-2.794875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.104394"
                                 y3="1.205858"
                                 z3="-2.213085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.0449"
                                 y3="1.456183"
                                 z3="0.15683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.633627"
                                 y3="2.643538"
                                 z3="-0.995187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.940604"
                                 y3="-4.580215"
                                 z3="1.320345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.692026"
                                 y3="-4.6990"
                                 z3="0.741904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.551474"
                                 y3="-0.258986"
                                 z3="1.084133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.961008"
                                 y3="2.489684"
                                 z3="-1.927375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.291678"
                                 y3="1.808931"
                                 z3="-1.47705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.311217"
                                 y3="-0.598053"
                                 z3="1.059455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.82262"
                                 y3="0.577478"
                                 z3="-0.048955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a51" order="S"/>
                           <bond atomRefs2="a12 a52" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 I 1 N 7 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">505.14156999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22IN7O4/c19-9-5-8(1-2-10(9)20)3-4-22-18-24-15(21)12-16(25-18)26(7-23-12)17-14(29)13(28)11(6-27)30-17/h1-2,5,7,11,13-14,17,22,27-29H,3-4,6,20-21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,24,23,26,17,19,25,28,30,16,20,15,13,21,18,14,22,1,12,11,10,7,9,8,6,5,4,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,18.3,23.2,24.2,25.2/rA:52IOOOONN2N2N2NNNCCCCCC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s2s6s13;s4s13;s2s15;s5s16;s6s8;s6s7;s7s18;s9s11s20;s8s9s10;s10;s23;s24;s25;s25;s1s26;s27;s12s28s29;s13;s14;s15;s16;s17;s17;s3;s4;s19;s5;s10;s23;s23;s24;s24;s11;s11;s26;s27;s29;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2323534 0.0420084 0.0390706</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-14.01625 -14.01255 -14.01026 -14.00385 -13.99001 -13.98551 -10.00948 -9.99728 -9.99028 -9.98227 -9.98147 -9.97384 -9.96778 -9.96517 -9.95959 -9.95430 -9.94324 -9.92814 -9.92677 -9.90821 -9.90718 -9.90582 -9.90505 -9.89621 -1.00649 -0.98094 -0.95476 -0.94397 -0.93740 -0.90346 -0.86391 -0.85318 -0.83159 -0.81710 -0.78473 -0.78130 -0.72800 -0.71599 -0.70724 -0.70076 -0.68494 -0.65239 -0.63433 -0.63235 -0.60449 -0.59482 -0.58980 -0.56783 -0.56442 -0.55939 -0.54071 -0.52430 -0.52190 -0.51502 -0.49881 -0.49252 -0.48031 -0.47661 -0.47231 -0.46490 -0.45533 -0.44494 -0.43717 -0.42915 -0.42025 -0.41768 -0.41499 -0.41116 -0.40558 -0.40037 -0.39132 -0.38993 -0.38801 -0.38308 -0.38005 -0.36850 -0.35802 -0.35429 -0.34785 -0.34578 -0.33670 -0.32410 -0.31897 -0.30055 -0.30053 -0.29881 -0.29746 -0.27739 -0.27425 -0.27057 -0.26433 -0.26286 -0.25737 -0.25604 -0.24504 -0.24102 -0.23193 -0.22974 -0.21660 -0.21630 -0.20404 -0.19558 -0.18007 -0.17380</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="236">-0.05794 -0.05100 -0.04308 -0.02797 -0.02364 -0.01031 0.00065 0.02715 0.03619 0.04284 0.04606 0.05439 0.05586 0.06344 0.07023 0.07503 0.07617 0.08683 0.09091 0.09537 0.10141 0.10401 0.10740 0.10917 0.11293 0.11549 0.11765 0.12109 0.12441 0.12905 0.13756 0.14036 0.14576 0.14716 0.14956 0.15246 0.15708 0.15845 0.16943 0.17575 0.17733 0.18977 0.19310 0.20003 0.20469 0.20957 0.21075 0.21553 0.22357 0.22549 0.23819 0.24407 0.24484 0.25483 0.25624 0.26792 0.27670 0.27957 0.28090 0.28591 0.28776 0.29005 0.29718 0.29970 0.30514 0.30850 0.31243 0.31916 0.32436 0.33007 0.34017 0.34231 0.34533 0.34945 0.35231 0.35391 0.36022 0.36343 0.36519 0.36805 0.37198 0.37344 0.37660 0.38659 0.39060 0.39244 0.39833 0.40519 0.40664 0.41015 0.41644 0.42725 0.42756 0.43186 0.43483 0.44188 0.44413 0.45146 0.45730 0.46097 0.46497 0.47143 0.47426 0.47706 0.48711 0.49587 0.50137 0.50840 0.51521 0.52243 0.52882 0.54136 0.54542 0.55600 0.56271 0.56494 0.57587 0.59837 0.61744 0.61939 0.62207 0.62542 0.63324 0.64045 0.64579 0.65243 0.65667 0.66495 0.68060 0.68851 0.69499 0.70085 0.71819 0.72415 0.73196 0.73744 0.74278 0.75458 0.76397 0.76940 0.77826 0.79071 0.81070 0.81474 0.82378 0.83758 0.84285 0.85696 0.86814 0.87407 0.88779 0.88931 0.90529 0.90806 0.91452 0.93033 0.93810 0.94461 0.95271 0.95894 0.97124 0.98435 0.99692 0.99966 1.00729 1.01237 1.02072 1.02869 1.03228 1.04151 1.04945 1.05948 1.08144 1.08358 1.09077 1.10360 1.11784 1.12832 1.13299 1.14150 1.14676 1.15201 1.15736 1.17825 1.20099 1.21272 1.22012 1.24863 1.27469 1.29064 1.30369 1.34673 1.37249 1.39296 1.42910 1.43419 1.45293 1.47217 1.49920 1.51364 1.56224 1.57235 1.60293 1.70079 1.76503 1.86721 13.44894 22.29311 22.34867 22.40596 22.45601 22.49323 22.50468 22.52242 22.53999 22.56608 22.58436 22.60009 22.60577 22.63315 22.65665 22.68956 22.71316 22.71513 22.80532 31.46745 31.49692 31.49811 31.51283 31.54061 31.57152 31.58693 41.44677 41.50238 41.53699 41.54800</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="345">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.9815 2.6825 1.9830</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4741</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-173.5366 -177.0299 -188.0954</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.4492 19.5303 -6.0077</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.0174 2.5241 -8.5415 1.4492 19.5303 -6.0077</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-268.7672 -28.1077 -102.2746 80.6134 132.8168 70.4789 94.0856 22.4532 -15.8103 56.3863</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20939.5132 -3221.3746 -1667.8403 -1362.8761 1028.8059 -773.5762 168.3915 455.2109 312.4117 -4526.1226 -4020.1159 -841.4986 24.6957 189.3016 -228.6477</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="-5.866097"
                                 y3="-1.133039"
                                 z3="2.62831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.294729"
                                 y3="0.69676"
                                 z3="-0.876559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.775629"
                                 y3="3.183303"
                                 z3="0.49592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.256062"
                                 y3="3.260977"
                                 z3="1.52868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.991102"
                                 y3="0.751901"
                                 z3="-1.857662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.555276"
                                 y3="-0.46039"
                                 z3="0.286671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.550672"
                                 y3="-2.520069"
                                 z3="1.302054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.273756"
                                 y3="-0.47886"
                                 z3="-0.684444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.932594"
                                 y3="-2.575011"
                                 z3="-0.155325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.915741"
                                 y3="-0.911942"
                                 z3="-1.456198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.019396"
                                 y3="-4.304144"
                                 z3="1.135124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-8.022804"
                                 y3="0.325245"
                                 z3="0.552183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.245382"
                                 y3="1.885275"
                                 z3="0.964439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.998314"
                                 y3="0.851486"
                                 z3="-0.169408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.798708"
                                 y3="1.927841"
                                 z3="1.111541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.282103"
                                 y3="1.66394"
                                 z3="-0.326443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.656984"
                                 y3="1.009814"
                                 z3="-0.458739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.297826"
                                 y3="-1.024969"
                                 z3="0.018261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.263613"
                                 y3="-1.409302"
                                 z3="1.058767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.317545"
                                 y3="-2.289491"
                                 z3="0.659854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.124983"
                                 y3="-3.069925"
                                 z3="0.547651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.812987"
                                 y3="-1.324046"
                                 z3="-0.739868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.035947"
                                 y3="0.408344"
                                 z3="-2.078038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.59058"
                                 y3="1.505618"
                                 z3="-1.115255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.010741"
                                 y3="1.229703"
                                 z3="-0.652052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.261496"
                                 y3="0.412794"
                                 z3="0.48099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.133948"
                                 y3="1.7300"
                                 z3="-1.360918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.578847"
                                 y3="0.11172"
                                 z3="0.878406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.448624"
                                 y3="1.43118"
                                 z3="-0.964045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.715299"
                                 y3="0.607601"
                                 z3="0.173259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.723777"
                                 y3="1.597515"
                                 z3="1.897369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.224646"
                                 y3="1.235339"
                                 z3="-0.856864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.154905"
                                 y3="1.142293"
                                 z3="1.80746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.241472"
                                 y3="2.604398"
                                 z3="-0.909675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.675116"
                                 y3="0.07014"
                                 z3="0.137495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.437546"
                                 y3="1.694467"
                                 z3="-0.086386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.446355"
                                 y3="3.858465"
                                 z3="0.798086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.346348"
                                 y3="3.301939"
                                 z3="2.513165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.294353"
                                 y3="-1.252441"
                                 z3="1.366317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.245318"
                                 y3="0.23034"
                                 z3="-2.253091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.721858"
                                 y3="-1.536025"
                                 z3="-1.413496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.699461"
                                 y3="0.317542"
                                 z3="-2.957955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.033396"
                                 y3="0.712544"
                                 z3="-2.423718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.897662"
                                 y3="1.579921"
                                 z3="-0.257207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.546852"
                                 y3="2.473217"
                                 z3="-1.65213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.807311"
                                 y3="-4.680867"
                                 z3="1.656988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.845869"
                                 y3="-4.829936"
                                 z3="1.035947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.417351"
                                 y3="0.016271"
                                 z3="1.054014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.975469"
                                 y3="2.371404"
                                 z3="-2.236841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.298741"
                                 y3="1.83765"
                                 z3="-1.525792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.211908"
                                 y3="-0.256871"
                                 z3="1.365256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.804158"
                                 y3="0.70358"
                                 z3="0.025703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a51" order="S"/>
                           <bond atomRefs2="a12 a52" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 I 1 N 7 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">505.14156999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22IN7O4/c19-9-5-8(1-2-10(9)20)3-4-22-18-24-15(21)12-16(25-18)26(7-23-12)17-14(29)13(28)11(6-27)30-17/h1-2,5,7,11,13-14,17,22,27-29H,3-4,6,20-21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,24,23,26,17,19,25,28,30,16,20,15,13,21,18,14,22,1,12,11,10,7,9,8,6,5,4,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,18.3,23.2,24.2,25.2/rA:52IOOOONN2N2N2NNNCCCCCC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s2s6s13;s4s13;s2s15;s5s16;s6s8;s6s7;s7s18;s9s11s20;s8s9s10;s10;s23;s24;s25;s25;s1s26;s27;s12s28s29;s13;s14;s15;s16;s17;s17;s3;s4;s19;s5;s10;s23;s23;s24;s24;s11;s11;s26;s27;s29;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2154904 0.0423318 0.0398471</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= 318 318 318 318 318 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 24976 NPrTT= 127437 LenC2= 19180 LenP2D= 57616.</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= 345 RedAO= T EigKep= 5.76D-04 NBF= 345</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345</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= 317 317 317 317 317 MxSgAt= 52 MxSgA2= 52.</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">-1392.48233344053</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.49234257334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010009132807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.86035623769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.368013664358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.87250858565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012152347952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.93482037754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062311791893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.93886407576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004043698218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.93935564259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000491566836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.93944112302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085480429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.93945262939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011506372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.93945320133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000571932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.93945328633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.93945329395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.93945329470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.93945329475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.93945329469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000059</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">-1392.93945329</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.379235829140e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.875803345845e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.289688475308e+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=      379869 IEndB=      379869 NGot=   402653184 MDV=   402409326</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402409326 LenY=   402289860</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">-1.17302765e+00 1.05539618e+00 7.80160193e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">53 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005766140 -0.010182615 0.009803300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000270801 -0.002357156 -0.019114450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017494329 0.028893211 -0.002514059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013414290 0.024366882 -0.001833485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007961819 -0.011857905 -0.022621638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008828417 -0.013692762 0.001462438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001339938 -0.009618946 0.002480064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003669223 -0.001736974 -0.002100934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004681230 0.005259276 -0.001435314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003461721 0.013944927 0.005592664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004130529 0.003334218 -0.000175161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006222000 0.002258041 0.008309900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008935954 -0.014034754 0.003184423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010417499 -0.010077254 0.000396346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008431200 -0.005796390 -0.001374397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014454708 0.000985986 0.006392659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009145936 0.006016390 0.005296426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009091032 -0.010653188 0.004523020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012857896 0.017197367 -0.007642075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004396642 0.012990951 -0.004790036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007972992 0.004711006 -0.002994165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008236667 -0.010170230 0.002176751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010235964 -0.003082538 -0.013697871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008472915 0.009561264 0.006783761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006752226 0.007811947 -0.000848424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008781169 -0.002631379 0.003041479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003877366 0.004172433 -0.003629201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000330405 -0.000272534 -0.000492323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003777217 -0.002618120 0.001618578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018691666 -0.004143660 -0.004776261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004102282 -0.003600945 -0.008006083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000401258 -0.007376245 0.015662479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002143656 -0.006407992 -0.001345296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003684478 -0.004537926 0.012587805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004185622 0.006916475 0.003341806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005630870 0.002275224 0.003624970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000059491 -0.002273213 0.003392884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002542 0.001444456 0.001555323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002971563 -0.003420138 0.003350649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001291413 0.000568516 0.000028274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005385126 -0.003546203 0.000062530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001698634 0.001148355 0.004452813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005966300 -0.007232206 0.003815534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000529648 -0.002698711 -0.004161449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001318823 -0.001423333 -0.002816362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008128877 -0.001322548 0.003884505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009170991 -0.001329750 -0.002898591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000429933 0.000943843 0.000470525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001150648 0.003189301 -0.002255834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005667431 0.001126076 -0.002219545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074224 -0.006865408 0.003853918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007535140 0.005844878 -0.007402871</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028893211</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007559888</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">-1392.96819426549</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96821616798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021902482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96821546277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000705204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96821648407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001021300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96821649455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96821650654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96821650689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96821650698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96821650698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1392.96821651</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">1.378651419468e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.831176318366e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.267956805308e+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=      379869 IEndB=      379869 NGot=   402653184 MDV=   402409326</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402409326 LenY=   402289860</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="345">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="345">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="345">-18.812144 -18.787021 -18.771224 -18.759249 -14.061422 -14.016540 -14.011272 -14.010178 -14.001366 -13.987925 -13.984414 -10.004863 -9.994947 -9.992555 -9.988239 -9.977910 -9.970240 -9.968405 -9.963600 -9.961730 -9.954588 -9.945039 -9.926351 -9.923150 -9.908016 -9.906441 -9.906151 -9.904923 -9.894470 -0.989209 -0.969775 -0.945169 -0.938868 -0.925577 -0.908411 -0.864061 -0.848014 -0.831468 -0.817707 -0.787120 -0.771128 -0.729936 -0.709751 -0.704703 -0.691287 -0.682779 -0.650179 -0.635792 -0.627020 -0.604846 -0.591123 -0.585874 -0.562056 -0.557019 -0.554613 -0.539275 -0.525012 -0.519736 -0.505614 -0.494952 -0.485394 -0.480087 -0.476342 -0.474338 -0.458152 -0.450974 -0.441331 -0.438414 -0.430526 -0.417843 -0.416819 -0.410462 -0.407434 -0.396974 -0.396481 -0.390958 -0.386035 -0.379824 -0.374979 -0.373226 -0.361403 -0.360182 -0.353312 -0.348449 -0.343129 -0.332003 -0.324475 -0.318114 -0.308196 -0.300075 -0.297575 -0.293343 -0.286331 -0.271710 -0.269917 -0.264797 -0.259854 -0.255183 -0.247373 -0.238725 -0.235044 -0.232164 -0.227728 -0.219520 -0.212356 -0.203563 -0.197296 -0.176352 -0.169959 -0.064803 -0.047534 -0.040366 -0.026906 -0.020417 -0.015208 0.001006 0.029378 0.032836 0.043580 0.047200 0.047767 0.060124 0.066679 0.069042 0.074118 0.079818 0.090247 0.091071 0.094165 0.098330 0.108021 0.109726 0.113295 0.114593 0.116370 0.124364 0.125903 0.127877 0.129706 0.134653 0.142848 0.147779 0.149205 0.155665 0.156551 0.158107 0.159825 0.164001 0.169818 0.174605 0.180485 0.187419 0.193827 0.203989 0.206267 0.208639 0.214346 0.221274 0.223651 0.227978 0.230977 0.240562 0.253619 0.255087 0.260142 0.266764 0.276861 0.280242 0.284360 0.287337 0.292098 0.296580 0.299899 0.304056 0.309297 0.312987 0.315725 0.318862 0.323648 0.327850 0.332367 0.343156 0.346536 0.350538 0.353920 0.357436 0.358963 0.363776 0.366856 0.368152 0.373608 0.378034 0.382955 0.385498 0.395240 0.398346 0.399849 0.406868 0.410113 0.413643 0.419928 0.422930 0.426886 0.428909 0.434379 0.438959 0.448042 0.450625 0.457505 0.461143 0.465414 0.468945 0.476274 0.481234 0.496355 0.501472 0.505569 0.511056 0.514041 0.521270 0.538458 0.545572 0.552759 0.566960 0.577412 0.583191 0.602294 0.614074 0.618197 0.625835 0.628284 0.636156 0.647199 0.648535 0.654223 0.665588 0.672949 0.675722 0.688830 0.697925 0.702991 0.732304 0.741513 0.745759 0.750562 0.752603 0.767277 0.770548 0.774081 0.783506 0.803423 0.808678 0.812243 0.819320 0.829332 0.839583 0.850176 0.855435 0.873779 0.884014 0.888316 0.894374 0.904364 0.913804 0.920507 0.926452 0.935801 0.950586 0.954382 0.963301 0.976285 0.981408 0.990618 0.994213 1.001941 1.018339 1.031107 1.035958 1.043163 1.046311 1.053639 1.073564 1.083975 1.093536 1.108625 1.112015 1.124773 1.134090 1.137338 1.145490 1.149539 1.166311 1.169380 1.194223 1.215054 1.225941 1.238784 1.263772 1.283868 1.294812 1.310492 1.374710 1.384936 1.393812 1.423325 1.456957 1.465231 1.469870 1.506563 1.566357 1.584025 1.659326 1.677801 1.748409 1.808975 13.336798 22.295007 22.353448 22.404065 22.458316 22.504066 22.512764 22.525009 22.550974 22.568714 22.585632 22.594999 22.600893 22.622255 22.651558 22.680904 22.705845 22.724608 22.790719 31.469156 31.496964 31.497228 31.515998 31.541363 31.574302 31.589839 41.471280 41.487399 41.521934 41.552857</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="345">29.118278 29.117131 29.117840 29.118827 22.043852 22.045798 22.046659 22.045319 22.047389 22.045799 22.046078 15.959258 15.958194 15.958451 15.956625 15.958260 15.952795 15.957510 15.955294 15.957401 15.958595 15.956926 15.958855 15.951098 15.954203 15.955058 15.955667 15.955136 15.956574 2.296873 2.336808 1.988144 2.583320 2.552341 1.875225 1.923100 1.831254 1.963320 2.023561 2.089374 1.558484 1.855348 1.661228 1.683222 1.424735 1.770057 1.614212 1.733685 0.929281 1.693981 1.697192 1.735385 1.604334 1.608628 1.360311 1.542682 1.446014 1.540767 1.611558 1.525910 1.508256 1.316094 1.321635 1.566914 1.578069 1.341231 1.650486 1.691596 1.532916 1.537964 1.424538 1.368280 1.400471 1.543850 1.546302 1.551163 1.286583 1.332266 1.437809 1.473141 1.507611 1.220115 1.320777 1.152146 1.262364 2.040565 1.297106 1.284162 2.195549 2.285533 1.345014 1.249984 2.172755 1.801690 1.627315 1.937187 1.365788 1.028829 1.872332 0.598666 2.181328 1.986393 2.065854 2.225589 0.955325 1.776612 1.913853 1.568727 1.607777 1.276485 1.841418 1.385877 1.950318 1.616896 1.778989 1.892853 0.558061 1.789002 0.401047 1.673038 0.371875 1.782966 1.890254 1.417907 1.125208 1.581703 1.325253 1.483121 1.551837 1.699575 1.378234 1.379638 2.006144 1.304407 1.426875 1.376711 1.544728 1.519890 1.366444 1.787969 1.672889 1.383234 1.755873 1.757441 1.720923 1.579292 1.747144 2.122188 1.452575 1.394720 1.672360 1.412170 1.576174 1.710341 1.689423 1.915547 1.298055 1.643067 1.276441 1.939309 1.775873 1.654469 2.135097 1.395163 1.648423 1.760843 1.304022 1.515056 1.635451 1.435488 1.888040 1.438957 1.510952 1.537400 1.578983 1.715825 2.040113 1.533192 1.952782 1.623097 1.674174 1.990875 1.651770 1.903387 1.909012 1.767862 2.104614 2.014167 1.995140 2.498187 1.911035 1.750703 1.974785 2.060049 2.166683 1.770851 1.783208 2.137094 2.004341 2.009767 2.359799 2.229832 2.088261 2.366542 2.023895 2.147663 2.152481 2.330399 2.075751 1.868960 2.163505 2.717070 1.769732 1.900121 1.945220 1.911720 2.188444 2.246912 2.108706 1.977247 1.996120 2.238981 2.219315 2.586431 2.121389 3.250967 2.432287 2.627357 2.276835 2.317770 2.523809 2.439947 2.297020 2.569864 2.554615 2.262215 2.280752 2.134014 2.306351 2.136248 2.566304 2.152939 2.284314 2.312530 2.477413 2.431299 1.571946 2.562116 2.662409 2.604528 2.678086 2.735237 2.645473 2.816825 2.588372 2.758464 2.916640 2.693270 2.773684 2.749964 2.469725 2.752902 2.689695 2.894386 2.882971 2.730292 2.891964 2.986140 2.812844 2.926786 2.901086 2.898702 2.779769 2.944326 2.737483 2.789848 2.852203 2.914821 2.795594 2.771401 2.826192 2.733302 2.894183 2.638448 2.412911 2.756257 2.687775 2.686147 2.694831 2.809206 2.640909 2.775475 2.794580 2.916311 2.672933 2.821481 2.830161 2.813410 3.046367 3.081715 2.927994 3.082190 3.302957 3.097933 3.444052 3.636405 3.807286 3.911345 3.675221 3.789324 4.275683 4.689689 4.883852 5.006332 5.273815 2.900692 57.403966 57.406872 57.414169 57.403997 57.403474 57.407510 57.404296 57.398076 57.392466 57.399264 57.390090 57.397269 57.375511 57.385509 57.381936 57.388503 57.395465 57.381571 80.070676 80.071196 80.071491 80.071782 80.070273 80.071617 80.068588 105.848116 105.851369 105.846519 105.843369</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.378651419468D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT30186.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-17T21:26:08.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="345">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="345">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="345">1.03554 0.96697 1.06101 0.90581 0.87629 0.83015 0.60449 0.55715 0.03632 0.02336 0.02309 1.13232 0.85940 0.94093 0.90025 0.95133 1.31511 1.17597 0.13868 0.47016 0.36533 1.13229 0.85949 0.94318 0.90062 1.24760 1.03437 1.18198 0.46634 0.27727 0.37579 1.13232 0.85947 0.94359 0.91121 1.29251 0.98417 1.17944 0.50588 0.23698 0.39831 1.13229 0.85953 0.94455 0.89173 1.13762 1.29675 1.02562 0.37808 0.49052 0.26347 1.15924 0.83093 0.82780 0.72486 0.99130 0.98712 1.09747 0.11343 0.13230 0.34124 1.15978 0.83031 0.88518 0.76518 0.91749 1.07120 0.92524 0.01423 0.21704 0.28308 1.15962 0.83046 0.87156 0.73443 0.89181 1.09389 0.97312 -0.04898 0.29775 0.27993 1.15965 0.83047 0.87342 0.73990 1.05668 0.95826 0.93564 0.25451 0.07814 0.22535 1.15917 0.83112 0.82485 0.73695 0.98234 0.98415 1.13439 0.15756 0.13575 0.37024 1.15903 0.83134 0.81994 0.73759 1.02886 0.99046 1.14688 0.22868 0.23147 0.44641 1.15913 0.83123 0.82297 0.77902 0.94191 1.09047 1.10179 0.18008 0.35424 0.38149 1.17441 0.81406 0.74828 0.53336 0.87604 0.76286 0.93006 0.07989 0.04615 0.19973 1.17448 0.81396 0.75263 0.59053 0.82853 0.82266 0.87810 0.05109 0.10284 0.13185 1.17439 0.81408 0.74448 0.56794 0.89097 0.74112 0.94229 0.09771 0.02319 0.19158 1.17445 0.81394 0.75269 0.54045 0.78741 0.91274 0.85662 0.00610 0.11652 0.14491 1.17437 0.81418 0.74739 0.59588 0.94160 0.88345 0.77937 0.19374 0.11712 0.07462 1.17431 0.81404 0.76928 0.25585 0.84240 0.89422 0.84354 -0.08073 0.13676 0.16666 1.17440 0.81417 0.77643 0.41700 0.93296 0.80515 0.83047 0.11257 0.12306 0.20512 1.17416 0.81409 0.74665 0.38796 0.86655 0.89761 0.88602 0.01473 0.12641 0.23305 1.17442 0.81406 0.77791 0.25154 0.89979 0.85085 0.79385 0.15382 0.00349 0.11719 1.17445 0.81432 0.77972 0.28033 0.85774 0.85464 0.80590 0.08048 0.20282 0.14799 1.17434 0.81423 0.73292 0.63553 0.95867 0.76927 0.89497 0.20401 0.09464 0.14192 1.17424 0.81414 0.72212 0.68465 0.88167 0.90527 0.90165 0.11726 0.18926 0.17672 1.17433 0.81400 0.75382 0.35872 0.90970 0.84650 0.85506 -0.16803 -0.02090 -0.04306 1.17436 0.81393 0.75383 0.52805 0.92167 0.84930 0.86009 0.13926 0.15620 0.16083 1.17436 0.81402 0.75212 0.53680 0.92327 0.85054 0.85495 0.05510 0.22334 0.22345 1.17439 0.81397 0.73149 0.73373 0.93772 0.82128 0.81738 0.19869 0.18359 0.14143 1.17430 0.81410 0.74787 0.51620 0.93997 0.85374 0.85112 0.16228 0.16577 0.15053 1.17440 0.81404 0.76704 0.31481 0.84522 0.85814 0.86982 -0.06323 -0.03453 -0.08830 0.51190 0.20992 0.50000 0.21332 0.51667 0.24501 0.50470 0.21206 0.52141 0.30951 0.51232 0.26059 0.47583 0.16469 0.48231 0.15681 0.51801 0.24849 0.48168 0.15960 0.49029 0.18191 0.51237 0.26142 0.50516 0.24835 0.50887 0.24947 0.51114 0.28029 0.49273 0.16867 0.49234 0.17954 0.51402 0.21766 0.51883 0.24218 0.51827 0.25037 0.49569 0.20989 0.50392 0.20255</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">I O O O O N N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
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                        y3="3.85846493"
                        z3="0.79808585"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.34634778"
                        y3="3.3019388"
                        z3="2.51316505"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.29435349"
                        y3="-1.25244083"
                        z3="1.36631705"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.24531752"
                        y3="0.23033987"
                        z3="-2.25309052"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.72185828"
                        y3="-1.53602463"
                        z3="-1.41349604"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.69946122"
                        y3="0.3175418"
                        z3="-2.95795532"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.03339555"
                        y3="0.71254373"
                        z3="-2.42371797"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.89766232"
                        y3="1.57992079"
                        z3="-0.2572067"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.54685206"
                        y3="2.4732172"
                        z3="-1.65213031"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.80731142"
                        y3="-4.68086733"
                        z3="1.65698784"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.84586907"
                        y3="-4.82993554"
                        z3="1.0359475"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.41735112"
                        y3="0.01627129"
                        z3="1.05401449"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.97546936"
                        y3="2.37140377"
                        z3="-2.23684058"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.29874088"
                        y3="1.83765022"
                        z3="-1.52579248"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.21190784"
                        y3="-0.2568713"
                        z3="1.36525571"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.80415826"
                        y3="0.70358028"
                        z3="0.02570256"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a51" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">505.14156999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22IN7O4/c19-9-5-8(1-2-10(9)20)3-4-22-18-24-15(21)12-16(25-18)26(7-23-12)17-14(29)13(28)11(6-27)30-17/h1-2,5,7,11,13-14,17,22,27-29H,3-4,6,20-21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,24,23,26,17,19,25,28,30,16,20,15,13,21,18,14,22,1,12,11,10,7,9,8,6,5,4,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,18.3,23.2,24.2,25.2/rA:52IOOOONN2N2N2NNNCCCCCC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s2s6s13;s4s13;s2s15;s5s16;s6s8;s6s7;s7s18;s9s11s20;s8s9s10;s10;s23;s24;s25;s25;s1s26;s27;s12s28s29;s13;s14;s15;s16;s17;s17;s3;s4;s19;s5;s10;s23;s23;s24;s24;s11;s11;s26;s27;s29;s12;s12;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000190964</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H22IN7O4)]</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="-5.8661"
                        y3="-1.13304"
                        z3="2.62831"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.29473"
                        y3="0.69676"
                        z3="-0.87656"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.77563"
                        y3="3.1833"
                        z3="0.49592"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.25606"
                        y3="3.26098"
                        z3="1.52868"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.9911"
                        y3="0.7519"
                        z3="-1.85766"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.55528"
                        y3="-0.46039"
                        z3="0.28667"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.55067"
                        y3="-2.52007"
                        z3="1.30205"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.27376"
                        y3="-0.47886"
                        z3="-0.68444"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.93259"
                        y3="-2.57501"
                        z3="-0.15533"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.91574"
                        y3="-0.91194"
                        z3="-1.4562"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.0194"
                        y3="-4.30414"
                        z3="1.13512"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-8.0228"
                        y3="0.32525"
                        z3="0.55218"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.24538"
                        y3="1.88528"
                        z3="0.96444"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.99831"
                        y3="0.85149"
                        z3="-0.16941"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.79871"
                        y3="1.92784"
                        z3="1.11154"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.2821"
                        y3="1.66394"
                        z3="-0.32644"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.65698"
                        y3="1.00981"
                        z3="-0.45874"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.29783"
                        y3="-1.02497"
                        z3="0.01826"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.26361"
                        y3="-1.4093"
                        z3="1.05877"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.31755"
                        y3="-2.28949"
                        z3="0.65985"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.12498"
                        y3="-3.06993"
                        z3="0.54765"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.81299"
                        y3="-1.32405"
                        z3="-0.73987"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.03595"
                        y3="0.40834"
                        z3="-2.07804"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.59058"
                        y3="1.50562"
                        z3="-1.11526"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.01074"
                        y3="1.2297"
                        z3="-0.65205"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.2615"
                        y3="0.41279"
                        z3="0.48099"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.13395"
                        y3="1.7300"
                        z3="-1.36092"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.57885"
                        y3="0.11172"
                        z3="0.87841"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.44862"
                        y3="1.43118"
                        z3="-0.96405"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.7153"
                        y3="0.6076"
                        z3="0.17326"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.72378"
                        y3="1.59752"
                        z3="1.89737"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.22465"
                        y3="1.23534"
                        z3="-0.85686"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.15491"
                        y3="1.14229"
                        z3="1.80746"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.24147"
                        y3="2.6044"
                        z3="-0.90968"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.67512"
                        y3="0.07014"
                        z3="0.1375"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.43755"
                        y3="1.69447"
                        z3="-0.08639"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.44636"
                        y3="3.85847"
                        z3="0.79809"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.34635"
                        y3="3.30194"
                        z3="2.51317"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.29435"
                        y3="-1.25244"
                        z3="1.36632"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.24532"
                        y3="0.23034"
                        z3="-2.25309"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.72186"
                        y3="-1.53603"
                        z3="-1.4135"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.69946"
                        y3="0.31754"
                        z3="-2.95796"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.0334"
                        y3="0.71254"
                        z3="-2.42372"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.89766"
                        y3="1.57992"
                        z3="-0.25721"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.54685"
                        y3="2.47322"
                        z3="-1.65213"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.80731"
                        y3="-4.68087"
                        z3="1.65699"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.84587"
                        y3="-4.82994"
                        z3="1.03595"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.41735"
                        y3="0.01627"
                        z3="1.05401"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.97547"
                        y3="2.3714"
                        z3="-2.23684"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.29874"
                        y3="1.83765"
                        z3="-1.52579"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.21191"
                        y3="-0.25687"
                        z3="1.36526"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.80416"
                        y3="0.70358"
                        z3="0.0257"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a51" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <formula concise="C 18 H 22 I 1 N 7 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">505.14156999999983</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/C18H22IN7O4/c19-9-5-8(1-2-10(9)20)3-4-22-18-24-15(21)12-16(25-18)26(7-23-12)17-14(29)13(28)11(6-27)30-17/h1-2,5,7,11,13-14,17,22,27-29H,3-4,6,20-21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,24,23,26,17,19,25,28,30,16,20,15,13,21,18,14,22,1,12,11,10,7,9,8,6,5,4,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,18.3,23.2,24.2,25.2/rA:52IOOOONN2N2N2NNNCCCCCC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s2s6s13;s4s13;s2s15;s5s16;s6s8;s6s7;s7s18;s9s11s20;s8s9s10;s10;s23;s24;s25;s25;s1s26;s27;s12s28s29;s13;s14;s15;s16;s17;s17;s3;s4;s19;s5;s10;s23;s23;s24;s24;s11;s11;s26;s27;s29;s12;s12;/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-21833.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=000190964-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">000190964</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">127 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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="52">5 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000400 0.000070 0.100144 0.024004</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">-2.044332e-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">2791.5998615790</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">345</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">803</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">345</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">109</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">109</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">C18H22IN7O4</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="5.254707"
                                 y3="1.015638"
                                 z3="1.259046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.386662"
                                 y3="-0.451992"
                                 z3="-0.606958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.01887"
                                 y3="-2.415709"
                                 z3="1.548783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.355323"
                                 y3="-1.708955"
                                 z3="2.674244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-8.166357"
                                 y3="-0.469601"
                                 z3="-1.320415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.401598"
                                 y3="0.784479"
                                 z3="-0.108507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.039923"
                                 y3="3.04962"
                                 z3="-0.000654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.261126"
                                 y3="0.078033"
                                 z3="-1.141973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.234033"
                                 y3="2.005147"
                                 z3="-1.566031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.859878"
                                 y3="-0.160203"
                                 z3="-2.152739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.354593"
                                 y3="4.221814"
                                 z3="-1.017075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="6.972408"
                                 y3="-1.44194"
                                 z3="-0.189434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.277005"
                                 y3="-0.982261"
                                 z3="1.488381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.044059"
                                 y3="-0.517463"
                                 z3="0.023775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.79723"
                                 y3="-0.72712"
                                 z3="1.733519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.409624"
                                 y3="-0.968676"
                                 z3="0.341493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.705036"
                                 y3="-0.214904"
                                 z3="0.042469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.126508"
                                 y3="1.002509"
                                 z3="-0.654934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.900618"
                                 y3="2.0540"
                                 z3="0.262445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.924595"
                                 y3="2.403645"
                                 z3="-0.570698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.670329"
                                 y3="2.88827"
                                 z3="-1.056317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.097144"
                                 y3="0.65964"
                                 z3="-1.595072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.752884"
                                 y3="-1.619772"
                                 z3="-2.20272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.283608"
                                 y3="-2.330737"
                                 z3="-0.917636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.770198"
                                 y3="-2.117563"
                                 z3="-0.68927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.243644"
                                 y3="-0.97508"
                                 z3="0.006851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.737993"
                                 y3="-3.017872"
                                 z3="-1.206181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.624138"
                                 y3="-0.748738"
                                 z3="0.171175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.115523"
                                 y3="-2.793382"
                                 z3="-1.041294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.605943"
                                 y3="-1.645615"
                                 z3="-0.344891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.621106"
                                 y3="-0.439763"
                                 z3="2.196002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.405038"
                                 y3="-1.250234"
                                 z3="-0.498911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.976704"
                                 y3="0.310628"
                                 z3="2.078674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.546441"
                                 y3="-2.055664"
                                 z3="0.180221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.544613"
                                 y3="0.872959"
                                 z3="0.214598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.511658"
                                 y3="-0.574794"
                                 z3="0.703162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.724154"
                                 y3="-2.810835"
                                 z3="2.134847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.335323"
                                 y3="-1.352202"
                                 z3="3.596939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.900089"
                                 y3="2.187387"
                                 z3="0.668502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.415693"
                                 y3="-0.26168"
                                 z3="-1.935115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.732648"
                                 y3="0.300994"
                                 z3="-2.410997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.316237"
                                 y3="-1.978278"
                                 z3="-3.084115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.311458"
                                 y3="-1.877017"
                                 z3="-2.337413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.690641"
                                 y3="-1.961182"
                                 z3="-0.06106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.065775"
                                 y3="-3.411637"
                                 z3="-1.020585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.027644"
                                 y3="4.886316"
                                 z3="-0.642227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.548679"
                                 y3="4.529772"
                                 z3="-1.36955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.523344"
                                 y3="-0.264225"
                                 z3="0.42401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.405729"
                                 y3="-3.915475"
                                 z3="-1.742527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.84186"
                                 y3="-3.509841"
                                 z3="-1.444528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.320714"
                                 y3="-0.62722"
                                 z3="0.311186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.638266"
                                 y3="-2.10869"
                                 z3="-0.567469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a51" order="S"/>
                           <bond atomRefs2="a12 a52" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 I 1 N 7 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">505.14156999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22IN7O4/c19-9-5-8(1-2-10(9)20)3-4-22-18-24-15(21)12-16(25-18)26(7-23-12)17-14(29)13(28)11(6-27)30-17/h1-2,5,7,11,13-14,17,22,27-29H,3-4,6,20-21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,24,23,26,17,19,25,28,30,16,20,15,13,21,18,14,22,1,12,11,10,7,9,8,6,5,4,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,18.3,23.2,24.2,25.2/rA:52IOOOONN2N2N2NNNCCCCCC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s2s6s13;s4s13;s2s15;s5s16;s6s8;s6s7;s7s18;s9s11s20;s8s9s10;s10;s23;s24;s25;s25;s1s26;s27;s12s28s29;s13;s14;s15;s16;s17;s17;s3;s4;s19;s5;s10;s23;s23;s24;s24;s11;s11;s26;s27;s29;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2154904 0.0423318 0.0398471</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= 24976 NPrTT= 127437 LenC2= 19180 LenP2D= 57616.</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= 345 RedAO= T EigKep= 5.76D-04 NBF= 345</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345</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= 317 317 317 317 317 MxSgAt= 52 MxSgA2= 52.</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">-1392.52546732063</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.52991706877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004449748139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.89489910881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.364982040045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.91175155139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016852442575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96326101873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051509467336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96755979521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004298776485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96803905897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000479263759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96810654935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067490380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96811774457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011195223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96811827745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000532876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96811835720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96811836414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96811836485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96811836495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1392.96811836490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</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">-1392.96811836</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.378652106142e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.831177558578e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.267957472492e+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=      380437 IEndB=      380437 NGot=   402653184 MDV=   402408758</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402408758 LenY=   402289292</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 402652315 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= 630000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 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 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 2.57D-14 1.00D-09 XBig12= 6.90D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 1.90D+02 2.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 7.17D-01 9.47D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 5.12D-04 1.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 1.04D-07 1.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 1.13D-11 2.75D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 3.58D-15 4.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 766 with 159 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 293.65 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">386.191 5.156 299.599 -27.166 39.732 195.174</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">629.493 25.136 586.822 -66.109 110.505 337.282</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">PT11997.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-17T22:16:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-18.81215 -18.78700 -18.77121 -18.75925 -14.06141 -14.01653 -14.01127 -14.01018 -14.00135 -13.98794 -13.98441 -10.00486 -9.99494 -9.99255 -9.98824 -9.97790 -9.97025 -9.96840 -9.96359 -9.96172 -9.95458 -9.94503 -9.92635 -9.92315 -9.90801 -9.90643 -9.90614 -9.90491 -9.89446 -0.98921 -0.96977 -0.94516 -0.93887 -0.92558 -0.90841 -0.86406 -0.84801 -0.83147 -0.81770 -0.78712 -0.77112 -0.72993 -0.70975 -0.70470 -0.69128 -0.68278 -0.65018 -0.63579 -0.62702 -0.60484 -0.59112 -0.58587 -0.56205 -0.55702 -0.55461 -0.53927 -0.52501 -0.51973 -0.50561 -0.49495 -0.48539 -0.48008 -0.47634 -0.47434 -0.45815 -0.45097 -0.44133 -0.43841 -0.43052 -0.41784 -0.41682 -0.41046 -0.40743 -0.39697 -0.39648 -0.39096 -0.38603 -0.37982 -0.37498 -0.37323 -0.36140 -0.36018 -0.35330 -0.34844 -0.34312 -0.33200 -0.32447 -0.31811 -0.30819 -0.30007 -0.29757 -0.29334 -0.28633 -0.27171 -0.26991 -0.26480 -0.25985 -0.25518 -0.24737 -0.23871 -0.23504 -0.23216 -0.22772 -0.21952 -0.21236 -0.20356 -0.19730 -0.17635 -0.16996</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="236">-0.06479 -0.04753 -0.04036 -0.02690 -0.02041 -0.01521 0.00101 0.02927 0.03285 0.04349 0.04721 0.04770 0.06015 0.06668 0.06904 0.07409 0.07984 0.09024 0.09108 0.09418 0.09834 0.10802 0.10973 0.11329 0.11460 0.11637 0.12437 0.12590 0.12788 0.12970 0.13467 0.14288 0.14779 0.14922 0.15568 0.15656 0.15812 0.15985 0.16400 0.16983 0.17463 0.18049 0.18743 0.19383 0.20398 0.20629 0.20865 0.21438 0.22130 0.22369 0.22798 0.23099 0.24056 0.25364 0.25510 0.26013 0.26678 0.27688 0.28024 0.28435 0.28737 0.29209 0.29662 0.29992 0.30412 0.30933 0.31304 0.31571 0.31891 0.32366 0.32788 0.33239 0.34317 0.34654 0.35055 0.35395 0.35743 0.35901 0.36380 0.36691 0.36817 0.37363 0.37803 0.38296 0.38551 0.39525 0.39836 0.39987 0.40689 0.41014 0.41363 0.41996 0.42296 0.42691 0.42894 0.43441 0.43898 0.44806 0.45064 0.45752 0.46117 0.46543 0.46897 0.47627 0.48124 0.49635 0.50147 0.50558 0.51106 0.51402 0.52129 0.53849 0.54556 0.55275 0.56692 0.57745 0.58320 0.60230 0.61409 0.61819 0.62585 0.62827 0.63615 0.64719 0.64853 0.65421 0.66558 0.67293 0.67573 0.68884 0.69794 0.70301 0.73227 0.74151 0.74573 0.75057 0.75261 0.76724 0.77056 0.77408 0.78351 0.80341 0.80868 0.81225 0.81930 0.82934 0.83960 0.85019 0.85542 0.87381 0.88400 0.88829 0.89438 0.90438 0.91381 0.92053 0.92648 0.93580 0.95059 0.95439 0.96331 0.97630 0.98141 0.99062 0.99423 1.00193 1.01834 1.03113 1.03597 1.04317 1.04631 1.05365 1.07354 1.08398 1.09353 1.10861 1.11202 1.12479 1.13413 1.13734 1.14551 1.14956 1.16629 1.16939 1.19423 1.21505 1.22594 1.23878 1.26378 1.28389 1.29481 1.31052 1.37475 1.38494 1.39384 1.42334 1.45697 1.46524 1.46987 1.50657 1.56637 1.58394 1.65933 1.67782 1.74844 1.80898 13.33683 22.29501 22.35345 22.40407 22.45832 22.50407 22.51277 22.52502 22.55098 22.56872 22.58564 22.59501 22.60090 22.62226 22.65156 22.68091 22.70585 22.72461 22.79072 31.46916 31.49697 31.49723 31.51600 31.54137 31.57431 31.58984 41.47128 41.48740 41.52194 41.55287</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">I O O O O N N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">0.052602 -0.295967 -0.438203 -0.452134 -0.433598 -0.193210 -0.080548 -0.084038 -0.106286 -0.332365 -0.625574 -0.686383 -0.133251 -0.068882 -0.248595 -0.038678 -0.323881 0.197776 -0.228922 -0.162254 0.171534 0.008802 -0.397587 -0.564130 0.510874 -0.354888 -0.409460 -0.551721 -0.384706 0.622056 0.245568 0.295788 0.234746 0.259996 0.177135 0.229139 0.365728 0.366949 0.255416 0.358820 0.327976 0.220619 0.248607 0.242818 0.207782 0.341648 0.327281 0.260341 0.230799 0.218837 0.309713 0.305910</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">I O O O O N N N N N N N 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="30">0.052602 -0.295967 -0.072475 -0.085186 -0.074778 -0.193210 -0.080548 -0.084038 -0.106286 -0.004389 0.043355 -0.070759 0.112317 0.226906 -0.013849 0.221319 0.082394 0.197776 0.026495 -0.162254 0.171534 0.008802 0.071639 -0.113531 0.510874 -0.094547 -0.178661 -0.551721 -0.165869 0.622056</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">9.34474111e-01 -4.19091735e-02 1.21807447e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.86191373e+02 5.15648622e+00 2.99598575e+02 -2.71661572e+01 3.97324251e+01 1.95173622e+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">-6.7617 -4.6358 -4.2094 0.0005 0.0008 0.0011 4.9639 7.5255 7.6553</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">-4.1463 7.2271 7.3914 12.8517 25.4669 39.1458 51.9998 56.9673 73.3593 94.0135 108.2099 112.1280 127.1241 156.7660 167.5877 179.4915 186.4376 204.3147 217.3409 232.3766 241.0799 244.9580 261.8817 280.1158 291.1208 300.2893 316.7889 333.1167 346.6508 365.5390 376.3867 403.9461 405.8404 411.1389 434.1631 439.3940 452.8160 454.1105 482.2308 490.0496 501.8747 513.9103 537.1832 541.6733 546.7528 552.7745 585.9654 596.2528 609.3172 636.8887 651.0032 656.3510 661.7230 684.1491 708.2178 712.7899 720.1872 735.8128 761.3395 779.3993 794.8384 811.2723 816.2573 821.3757 842.0364 854.7331 878.2091 892.3071 917.3682 924.5261 943.7259 960.6851 976.2007 991.8261 1006.5861 1010.3604 1013.1903 1018.5045 1028.6824 1036.6990 1041.4068 1047.3446 1063.4565 1108.6854 1128.7526 1153.9645 1156.7589 1167.1837 1182.3635 1186.6566 1198.6356 1200.4047 1209.4481 1233.6852 1263.3239 1265.4095 1268.0948 1279.7974 1286.5299 1298.3022 1302.8732 1306.9183 1316.6005 1319.5572 1325.1661 1338.9555 1351.5474 1357.9167 1370.4364 1378.6043 1385.0794 1390.2146 1398.9517 1403.0275 1407.8181 1442.2541 1452.0504 1456.9017 1469.3948 1470.5182 1505.1657 1544.8432 1550.5840 1568.7801 1581.7603 1615.4731 1628.1530 1637.2372 2942.3476 2991.7626 2997.1855 3007.0584 3011.0498 3021.5047 3056.2043 3057.3161 3079.9195 3081.1019 3113.3943 3137.5053 3152.8850 3234.9675 3443.0625 3542.0192 3544.3601 3549.5900 3575.4063 3585.5210 3692.5735 3700.0314</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">7.2868 7.9889 9.7376 6.3950 6.2161 5.6915 7.2952 5.4789 6.4281 4.9106 4.2324 7.0284 4.5386 5.4846 4.3472 3.8987 5.6603 5.4609 7.2793 6.4313 3.1099 3.2028 3.6749 2.6576 2.7089 3.9549 4.1181 3.4435 2.7630 1.2444 3.3841 3.7679 3.2089 1.4787 2.3481 3.4758 2.2876 1.4074 4.0852 1.2659 3.6547 3.1822 1.1111 1.4747 2.4721 1.2827 3.7978 3.2077 5.0083 4.2558 4.5804 6.3824 6.9069 5.1748 6.3126 9.0661 3.6847 3.8987 1.7670 5.5189 5.3329 2.4875 1.9866 5.2352 4.9964 2.2245 3.2513 1.5981 4.3042 2.9499 1.3729 2.9540 4.5961 4.1753 2.9523 1.8745 2.4663 3.1727 3.4724 1.8136 3.0077 2.9057 4.1387 1.9534 2.8621 1.3357 1.2225 1.7051 1.5161 1.3400 1.4835 1.3894 1.8787 2.2777 1.6285 1.2494 1.5132 1.5962 1.3926 2.3086 2.7939 1.5714 1.6040 1.3787 1.8788 1.2312 1.4441 1.4515 4.0064 2.4930 1.6060 1.8662 1.5638 2.4302 3.9499 1.3608 3.1705 1.1061 1.1678 2.1422 3.5168 3.5010 6.5431 2.2792 7.4361 2.0907 2.3335 1.9373 1.0689 1.0611 1.0850 1.0625 1.0871 1.0856 1.0996 1.0867 1.0942 1.1033 1.0866 1.0967 1.0924 1.0974 1.0645 1.0464 1.0441 1.0658 1.0769 1.0668 1.1025 1.1057</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">1.0381 0.8087 0.2473 0.6887 0.1170 1.7755 0.2372 1.6915 4.5246 11.1888 1.2423 1.1331 0.3162 6.2772 2.2983 3.9123 6.9779 1.7865 3.8737 7.9247 5.7451 17.1127 4.2766 28.4952 3.2877 2.2435 9.8048 19.5984 20.7793 128.9319 22.5137 6.7368 12.8064 141.0445 7.2924 4.6339 36.0932 109.7182 4.1898 211.9420 12.9642 0.8457 26.4763 116.8004 16.0297 191.1127 25.5160 6.8321 2.6703 32.9065 6.9782 10.0235 0.7850 21.7813 70.8378 7.3489 6.9042 17.9972 35.4655 22.4055 1.6411 31.3697 24.4431 36.2709 5.1710 8.6545 20.8453 5.7845 207.3642 1.2058 0.3941 25.6709 94.6175 109.2451 35.6114 0.4298 24.5650 61.0964 56.5224 8.0491 32.5485 23.3094 36.9269 20.4848 13.7744 7.9381 49.1796 12.1582 21.3891 20.9980 12.4443 38.4041 14.5355 86.7599 43.0251 13.1662 5.7941 2.7671 5.1361 21.5583 5.4956 20.1400 74.6631 31.8277 23.2198 19.1930 70.9904 96.7734 43.0685 95.4793 45.1761 44.6462 11.7634 40.8857 3.6877 80.0898 60.2516 13.8117 12.9469 77.9753 209.9218 508.2495 6.4448 93.8096 570.4573 9.5631 488.6525 274.9499 56.0887 28.9208 13.8776 42.5987 22.5953 64.3891 26.3765 2.1522 28.5277 16.8945 14.9183 29.4834 5.5143 0.3006 52.8035 60.8362 110.9965 11.6698 66.0331 23.2764 37.5965 45.8345</array>
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      </module>
   </module>
</module>
