<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222788</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-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="-3.32705"
                        y3="0.02335"
                        z3="2.62558"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.05489"
                        y3="-1.85031"
                        z3="0.90755"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.44873"
                        y3="-1.45718"
                        z3="-1.26034"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.9361"
                        y3="-0.16776"
                        z3="-0.9347"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.38727"
                        y3="-0.72867"
                        z3="0.64817"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.82381"
                        y3="2.46256"
                        z3="0.09891"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.33657"
                        y3="1.10469"
                        z3="0.63287"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.73246"
                        y3="-0.11233"
                        z3="-0.09025"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.2383"
                        y3="2.67475"
                        z3="-1.36102"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6896"
                        y3="2.6097"
                        z3="0.26451"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.81683"
                        y3="-1.18071"
                        z3="-0.27313"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.69623"
                        y3="-0.6494"
                        z3="0.15786"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.75313"
                        y3="-1.27459"
                        z3="1.02988"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.31958"
                        y3="3.25501"
                        z3="0.71903"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.13557"
                        y3="1.04109"
                        z3="1.72116"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.44239"
                        y3="1.08902"
                        z3="0.54371"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.37246"
                        y3="0.18938"
                        z3="-1.12527"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.32226"
                        y3="2.59869"
                        z3="-1.49385"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.77204"
                        y3="1.93898"
                        z3="-2.02936"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.93102"
                        y3="3.6643"
                        z3="-1.71842"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.24547"
                        y3="1.96375"
                        z3="-0.43243"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.01991"
                        y3="2.35204"
                        z3="1.27607"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.0126"
                        y3="3.63662"
                        z3="0.06276"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.18554"
                        y3="-1.02894"
                        z3="1.60162"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.45028"
                        y3="-2.24024"
                        z3="1.4670"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.66506"
                        y3="-1.46463"
                        z3="0.42589"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.75073"
                        y3="-2.55508"
                        z3="0.81511"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <formula concise="C8H14INO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.9949699999999</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/C8H14INO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6,10,12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,13,6,8,12,11,1,5,4,2,3/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:27IOO1O1NCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s3s8;s4s5;s1s12;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s5;s13;s13;s2;/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-30936.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=000222788.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">000222788</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">127 16 16 16 14 12 12 12 12 12 12 12 12 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="27">126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">5 0 0 0 2 0 0 0 0 0 0 0 0 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="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">13 11 27 11 12 8 12 24 7 9 10 14 8 15 16 11 17 18 19 20 21 22 23 13 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">2.1355 1.3781 0.9947 1.2043 1.2179 1.4761 1.4 1.0198 1.5466 1.5324 1.5295 1.1217 1.5391 1.1085 1.1095 1.5332 1.1366 1.0947 1.0979 1.0961 1.1009 1.0949 1.0953 1.5061 1.1024 1.1102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">11 8 8 12 7 7 7 9 9 10 6 6 6 8 8 15 5 5 5 7 7 11 6 6 6 18 18 19 6 6 6 21 21 22 2 2 3 4 4 5 1 1 1 12 12 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">27 12 24 24 9 10 14 10 14 14 8 15 16 15 16 16 7 11 17 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 8 8 5 13 13 12 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">112.6744 120.69 116.1417 121.9423 111.1508 112.0328 106.4306 110.9444 108.0178 108.0289 113.6969 109.2203 108.367 110.164 110.0153 104.9989 113.133 107.7711 109.0322 109.234 110.0141 107.4789 111.9508 111.8565 111.0903 107.4619 107.5036 106.7064 112.0011 112.0797 111.2265 107.1263 106.5358 107.5694 120.0095 111.0124 128.9652 121.3805 123.0502 115.4566 111.6503 108.0564 106.8463 113.6038 109.4196 106.944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">27 27 12 12 12 24 24 24 8 8 24 24 9 9 9 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 9 9 9 14 14 14 6 6 6 15 15 15 16 16 16 5 5 7 7 17 17 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">11 11 8 8 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">3 8 7 11 17 7 11 17 4 13 4 13 8 15 16 8 15 16 8 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 11 17 5 11 17 5 11 17 2 3 2 3 2 3 1 25 26 1 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-1.6234 179.5674 111.219 -127.91 -11.5374 -56.3719 64.4992 -179.1283 5.9026 -177.8438 172.7626 -10.9838 -63.8064 172.7107 58.8482 60.9471 -62.5358 -176.3982 178.8151 55.3322 -58.5302 -56.114 64.566 -176.3122 178.5218 -60.7982 58.3236 60.2942 -179.0258 -59.904 -71.7103 48.7303 169.1955 53.1575 173.5981 -65.9367 171.3784 -68.181 52.2842 -98.875 141.0865 23.3345 24.0923 -95.9462 146.3018 139.3814 19.3429 -98.409 -46.6816 134.6446 76.601 -102.0728 -164.065 17.2612 -103.0441 134.4506 15.0259 80.7719 -41.7334 -161.1581</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">142</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5565 NPrTT= 27561 LenC2= 5329 LenP2D= 18157.</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= 159 RedAO= T EigKep= 2.39D-03 NBF= 159</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 22 out of a maximum of 142</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="75">0.00066 0.00110 0.00223 0.00312 0.00365 0.00381 0.00739 0.01100 0.01973 0.02146 0.03426 0.03466 0.03688 0.04196 0.04710 0.04845 0.04970 0.05124 0.05398 0.05424 0.05632 0.05642 0.05891 0.06349 0.06489 0.07142 0.09011 0.12313 0.13008 0.14769 0.15567 0.15805 0.15923 0.15966 0.16009 0.16019 0.16042 0.16129 0.16739 0.17583 0.18125 0.18678 0.20273 0.21309 0.22617 0.23131 0.23891 0.26453 0.27182 0.28488 0.29295 0.29346 0.29576 0.29845 0.31097 0.31566 0.32609 0.32726 0.32809 0.33493 0.33744 0.33957 0.34160 0.34226 0.34317 0.34744 0.35586 0.37782 0.41973 0.44799 0.46750 0.47604 0.48906 0.86238 0.98742</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.24892431D-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">0.00074877 0.00000047</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="132">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="132">4.21123 2.65318 1.87998 2.35610 2.40876 2.77695 2.58354 1.93691 2.94208 2.92564 2.92533 2.10052 2.95952 2.09482 2.09388 2.89125 2.08675 2.09089 2.08978 2.08896 2.08494 2.09036 2.08999 2.88969 2.07964 2.07888 1.91706 2.13159 2.05839 2.08674 1.95887 1.99383 1.81950 1.93540 1.87763 1.86887 2.03988 1.91514 1.88027 1.89075 1.86032 1.86999 1.99590 1.93668 1.87261 1.87798 1.90463 1.87231 1.94799 1.94061 1.92624 1.89360 1.88177 1.87092 1.94281 1.94915 1.92076 1.89489 1.87144 1.88208 2.13782 1.95175 2.19198 2.16533 2.02637 2.09148 2.06939 1.83282 1.83205 1.90723 1.90568 1.91124 -0.01673 -3.10021 1.94684 -2.20825 -0.16806 -1.31734 0.81075 2.85094 -0.06440 3.08071 -3.08146 0.06365 -0.98083 3.14156 1.11136 1.24163 -0.91916 -2.94937 -3.00776 1.11463 -0.91558 -0.86065 1.25644 -2.95288 -3.11394 -0.99685 1.07701 1.13093 -3.03516 -0.96130 -1.28913 0.83198 2.92169 0.94534 3.06644 -1.12703 2.98903 -1.17305 0.91666 -1.32811 2.79517 0.76903 0.84508 -1.31483 2.94222 2.85229 0.69238 -1.33376 -0.44388 2.75800 1.75165 -1.32966 -2.48426 0.71762 -3.08861 1.09685 -0.99322 0.04974 -2.04799 2.14513</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="132">0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="132">0.00010 -0.00003 0.00000 0.00001 0.00004 -0.00002 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00010 -0.00001 0.00001 -0.00005 -0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00008 -0.00006 -0.00002 -0.00002 0.00004 -0.00006 -0.00008 0.00004 0.00010 -0.00006 0.00007 0.00006 -0.00003 -0.00027 -0.00021 -0.00020 -0.00012 -0.00006 -0.00005 0.00003 -0.00022 -0.00012 -0.00038 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00007 -0.00004 -0.00005 -0.00008 0.00001 0.00004 0.00002 0.00003 0.00006 0.00004 0.00005 0.00008 0.00006 0.00026 0.00025 0.00026 0.00026 0.00024 0.00025 0.00025 0.00023 0.00024 -0.00014 -0.00025 -0.00019 -0.00013 -0.00024 -0.00018 -0.00015 -0.00026 -0.00020 0.00102 0.00093 0.00107 0.00097 0.00100 0.00090 0.00127 0.00134 0.00123 0.00150 0.00157 0.00146</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="132">-0.00001 -0.00005 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00004 0.00004 0.00004 -0.00001 0.00004 -0.00003 -0.00003 0.00004 -0.00004 0.00001 0.00007 -0.00010 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00006 0.00000 -0.00006 0.00006 -0.00008 0.00003 0.00003 0.00000 0.00004 0.00000 -0.00002 -0.00005 0.00003 0.00003 -0.00056 -0.00057 -0.00060 -0.00043 -0.00045 -0.00047 0.00011 -0.00013 -0.00002 -0.00026 0.00046 0.00041 0.00042 0.00049 0.00044 0.00046 0.00045 0.00039 0.00041 0.00008 0.00004 0.00008 0.00007 0.00003 0.00008 0.00005 0.00001 0.00005 0.00007 0.00010 0.00008 0.00007 0.00010 0.00009 0.00013 0.00016 0.00014 0.00023 0.00031 0.00027 0.00025 0.00032 0.00029 0.00026 0.00034 0.00031 0.00037 0.00036 0.00039 0.00039 0.00041 0.00040 -0.00001 -0.00003 0.00005 0.00021 0.00019 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="132">0.00009 -0.00007 -0.00001 0.00000 0.00007 -0.00001 -0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00010 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00004 0.00004 -0.00003 0.00003 -0.00002 0.00001 0.00004 -0.00008 0.00001 0.00005 -0.00001 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00006 -0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00004 0.00008 -0.00012 0.00004 -0.00011 0.00007 -0.00003 -0.00008 0.00008 0.00010 -0.00008 0.00001 0.00009 -0.00001 -0.00083 -0.00078 -0.00080 -0.00055 -0.00050 -0.00052 0.00014 -0.00035 -0.00014 -0.00063 0.00044 0.00038 0.00037 0.00046 0.00040 0.00039 0.00040 0.00034 0.00033 0.00009 0.00007 0.00010 0.00011 0.00009 0.00012 0.00010 0.00009 0.00011 0.00033 0.00034 0.00034 0.00033 0.00034 0.00034 0.00038 0.00039 0.00039 0.00009 0.00006 0.00008 0.00012 0.00008 0.00011 0.00012 0.00008 0.00011 0.00139 0.00129 0.00146 0.00135 0.00141 0.00130 0.00126 0.00131 0.00128 0.00172 0.00177 0.00174</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="132">4.21132 2.65311 1.87998 2.35609 2.40883 2.77694 2.58349 1.93691 2.94205 2.92562 2.92533 2.10052 2.95951 2.09484 2.09387 2.89123 2.08678 2.09089 2.08978 2.08896 2.08492 2.09037 2.08999 2.88959 2.07964 2.07886 1.91706 2.13161 2.05840 2.08673 1.95886 1.99379 1.81949 1.93543 1.87767 1.86884 2.03991 1.91512 1.88029 1.89079 1.86024 1.87000 1.99595 1.93667 1.87260 1.87799 1.90459 1.87230 1.94797 1.94059 1.92623 1.89361 1.88177 1.87095 1.94287 1.94913 1.92076 1.89488 1.87141 1.88208 2.13787 1.95183 2.19186 2.16537 2.02627 2.09155 2.06936 1.83274 1.83212 1.90733 1.90560 1.91125 -0.01664 -3.10022 1.94601 -2.20903 -0.16886 -1.31790 0.81024 2.85042 -0.06426 3.08036 -3.08160 0.06301 -0.98039 -3.14124 1.11173 1.24209 -0.91876 -2.94898 -3.00736 1.11497 -0.91524 -0.86056 1.25652 -2.95278 -3.11384 -0.99676 1.07713 1.13103 -3.03508 -0.96119 -1.28880 0.83232 2.92203 0.94567 3.06679 -1.12669 2.98941 -1.17266 0.91705 -1.32801 2.79522 0.76911 0.84520 -1.31474 2.94233 2.85241 0.69246 -1.33365 -0.44249 2.75928 1.75311 -1.32830 -2.48285 0.71892 -3.08735 1.09816 -0.99194 0.05145 -2.04622 2.14687</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000032 0.000007 0.002305 0.000749</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">-3.333054e-08</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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">13 11 27 11 12 8 12 24 7 9 10 14 8 15 16 11 17 18 19 20 21 22 23 13 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">2.2285 1.404 0.9948 1.2468 1.2747 1.4695 1.3671 1.025 1.5569 1.5482 1.548 1.1115 1.5661 1.1085 1.108 1.53 1.1043 1.1065 1.1059 1.1054 1.1033 1.1062 1.106 1.5292 1.1005 1.1001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">11 8 8 12 7 7 7 9 9 10 6 6 6 8 8 15 5 5 5 7 7 11 6 6 6 18 18 19 6 6 6 21 21 22 2 2 3 4 4 5 1 1 1 12 12 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">27 12 24 24 9 10 14 10 14 14 8 15 16 15 16 16 7 11 17 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 8 8 5 13 13 12 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">109.8397 122.131 117.9371 119.5614 112.2348 114.238 104.2497 110.89 107.5804 107.0783 116.8765 109.7292 107.7318 108.3321 106.5884 107.1424 114.3569 110.9634 107.2927 107.6002 109.1275 107.2752 111.6115 111.1886 110.3653 108.4955 107.8176 107.1958 111.3149 111.6779 110.0514 108.5693 107.2258 107.8351 122.4883 111.8273 125.5912 124.064 116.1026 119.8331 118.5673 105.0127 104.9685 109.2763 109.1875 109.5061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">27 27 12 12 12 24 24 24 8 8 24 24 9 9 9 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 9 9 9 14 14 14 6 6 6 15 15 15 16 16 16 5 5 7 7 17 17 4 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">11 11 8 8 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">3 8 7 11 17 7 11 17 4 13 4 13 8 15 16 8 15 16 8 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 11 17 5 11 17 5 11 17 2 3 2 3 2 3 1 25 26 1 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-0.9588 -177.629 111.5459 -126.5235 -9.6292 -75.4782 46.4523 163.3466 -3.6897 176.5118 -176.5549 3.6466 -56.1973 -180.0016 63.6762 71.1402 -52.6642 -168.9864 -172.3321 63.8635 -52.4586 -49.3115 71.9889 -169.1877 -178.4159 -57.1154 61.708 64.7975 -173.902 -55.0786 -73.8615 47.6688 167.4004 54.1639 175.6942 -64.5741 171.2588 -67.2109 52.5207 -76.095 160.1513 44.0621 48.4196 -75.3341 168.5767 163.4243 39.6706 -76.4185 -25.4325 158.0217 100.362 -76.1839 -142.3375 41.1166 -176.9644 62.8449 -56.9072 2.8497 -117.341</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="-3.327052"
                                 y3="0.023348"
                                 z3="2.625575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.054893"
                                 y3="-1.850309"
                                 z3="0.907554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.448728"
                                 y3="-1.457176"
                                 z3="-1.260344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.936101"
                                 y3="-0.167758"
                                 z3="-0.934701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.387272"
                                 y3="-0.728669"
                                 z3="0.648165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.82381"
                                 y3="2.462564"
                                 z3="0.09891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.336574"
                                 y3="1.104686"
                                 z3="0.632868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.73246"
                                 y3="-0.11233"
                                 z3="-0.090248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.238301"
                                 y3="2.674754"
                                 z3="-1.361017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.689595"
                                 y3="2.609703"
                                 z3="0.264507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.816831"
                                 y3="-1.180708"
                                 z3="-0.273131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.696232"
                                 y3="-0.649396"
                                 z3="0.15786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.753131"
                                 y3="-1.274588"
                                 z3="1.029883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.319583"
                                 y3="3.255008"
                                 z3="0.719032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.135568"
                                 y3="1.041092"
                                 z3="1.721156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.442392"
                                 y3="1.089016"
                                 z3="0.543714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.372459"
                                 y3="0.189376"
                                 z3="-1.125272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.322262"
                                 y3="2.598688"
                                 z3="-1.49385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.77204"
                                 y3="1.938977"
                                 z3="-2.029364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.931015"
                                 y3="3.664297"
                                 z3="-1.718419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.245474"
                                 y3="1.963754"
                                 z3="-0.432433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.019907"
                                 y3="2.352041"
                                 z3="1.276074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.0126"
                                 y3="3.636619"
                                 z3="0.062762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.185538"
                                 y3="-1.028943"
                                 z3="1.601621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.450278"
                                 y3="-2.240238"
                                 z3="1.466995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.665061"
                                 y3="-1.464628"
                                 z3="0.425891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.750725"
                                 y3="-2.55508"
                                 z3="0.815111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H14INO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.9949699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14INO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6,10,12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,13,6,8,12,11,1,5,4,2,3/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:27IOO1O1NCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s3s8;s4s5;s1s12;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s5;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.952102 0.000000 7.117019 2.238178 0.000000 3.827118 4.706688 4.582070 0.000000 3.621876 2.699913 3.495143 2.284504 0.000000 5.437230 4.557449 4.455591 3.950197 3.457220 0.000000 5.185516 3.053429 3.374059 3.845359 2.516559 1.546567 0.000000 4.886076 2.401043 2.474533 2.799534 1.476119 2.583448 1.539149 0.000000 6.615536 5.127322 4.306752 4.282341 4.273475 1.532388 2.539754 3.104604 0.000000 4.384068 5.276119 5.358521 3.272028 3.373918 1.529532 2.550711 3.091530 2.522567 0.000000 6.025926 1.378062 1.204291 3.943126 2.431295 3.794461 2.504897 1.533212 4.047565 4.575854 0.000000 3.033443 4.009385 4.454717 1.217868 1.400021 4.004795 3.535583 2.499708 4.687051 3.412685 3.579058 0.000000 2.135476 4.843915 5.686635 2.398375 2.457850 5.256189 4.748079 3.841208 6.102887 4.464493 4.753021 1.506096 0.000000 5.972416 5.161442 5.234269 5.004961 4.334519 1.121744 2.152115 3.512636 2.160996 2.158659 4.572441 4.965322 6.099251 0.000000 4.665700 3.141227 4.105493 4.236749 2.569515 2.179325 1.108521 2.184963 3.489870 2.813110 3.062302 3.649758 4.578451 2.437117 0.000000 6.225454 2.987000 3.120538 4.789195 3.364801 2.168938 1.109517 2.183806 2.755431 3.492820 2.492029 4.505460 5.728564 2.446009 1.759675 0.000000 5.270939 3.335158 2.653351 2.343781 2.136604 2.621016 2.204170 1.136619 2.642416 2.986206 2.165522 2.574772 4.069054 3.700892 3.067557 2.807043 0.000000 7.450959 5.062786 4.064548 5.108770 4.795947 2.191067 2.779668 3.441974 1.094716 3.487581 4.003679 5.424619 6.865210 2.516539 3.764387 2.538741 3.121276 0.000000 6.491583 4.962851 3.864781 3.601478 3.953416 2.192344 2.846440 2.823048 1.097932 2.801445 3.729394 4.192373 5.666818 3.096033 3.873597 3.183275 2.009515 1.767818 0.000000 7.089283 6.210452 5.361229 4.849661 5.161080 2.181362 3.499234 4.117436 1.096064 2.769574 5.132991 5.388023 6.746753 2.501933 4.330557 3.746142 3.569157 1.766783 1.760309 0.000000 4.177266 5.218722 5.102482 2.296210 3.025449 2.193872 2.922300 2.887809 2.745347 1.100898 4.392121 2.716649 3.859826 3.093982 3.340451 3.913871 2.499230 3.776041 2.573163 3.046754 0.000000 3.544980 5.220148 5.742384 3.475101 3.207066 2.190256 2.742738 3.318245 3.486817 1.094881 4.788260 3.273598 4.027048 2.568824 2.561788 3.757539 3.518844 4.347805 3.782541 3.807243 1.766534 0.000000 4.998042 6.342678 6.299059 4.039935 4.448536 2.179934 3.500618 4.138027 2.831764 1.095258 5.596887 4.341235 5.299502 2.452630 3.755217 4.319556 3.900423 3.823826 3.231705 2.636477 1.760093 1.767009 0.000000 3.467695 2.485136 3.913258 3.199850 1.019774 3.932880 2.794223 2.131976 4.951961 3.909180 2.747218 2.123840 2.641923 4.625645 2.458588 3.537080 3.038356 5.388015 4.786393 5.856267 3.770554 3.497600 4.981926 0.000000 2.689770 4.556488 5.661433 3.213673 2.685390 5.891320 5.120989 4.133137 6.764644 5.297916 4.728516 2.193900 1.102391 6.705895 4.867239 5.989541 4.537699 7.413430 6.330379 7.512891 4.767906 4.813672 6.210977 2.571849 0.000000 2.677113 5.753140 6.342071 2.553896 3.366741 5.973250 5.626772 4.629611 6.661117 5.047734 5.533569 2.147727 1.110197 6.870777 5.567978 6.620873 4.630702 7.486253 6.107427 7.213033 4.283098 4.720870 5.761088 3.698546 1.777967 0.000000 6.845834 0.994701 2.367300 5.543238 3.634649 5.422425 3.927712 3.295466 5.862945 6.230084 1.986285 4.882524 5.654929 5.984523 4.045010 3.667173 4.117435 5.663586 5.674749 6.957785 6.160019 6.205642 7.284626 3.401372 5.251144 6.519424 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7804334 0.2452676 0.2138953</array>
                  </module>
               </module>
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                        <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">10  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">11  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">12  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">13  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">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="159">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="159">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="159">1.03546 0.95839 1.04131 0.93328 0.86210 0.81789 0.63312 0.53476 0.03493 0.02602 0.02970 1.13229 0.85948 0.94718 0.87391 1.18123 1.12295 1.16790 0.41546 0.35433 0.38309 1.13246 0.85920 0.97643 0.82580 1.10876 1.15402 1.14745 0.31968 0.37978 0.27932 1.13243 0.85924 0.96944 0.85054 1.30285 1.04748 1.06347 0.42906 0.34370 0.22852 1.15919 0.83113 0.82428 0.72162 0.95140 1.14451 1.00808 0.09867 0.43757 0.20086 1.17434 0.81419 0.72572 0.53787 0.87520 0.86233 0.87129 0.03376 0.09650 0.04252 1.17431 0.81414 0.72652 0.64314 0.90924 0.85213 0.89778 0.18783 0.05601 0.18682 1.17431 0.81405 0.73003 0.61518 0.80855 0.87091 0.92982 -0.01252 0.02720 0.14331 1.17422 0.81431 0.72613 0.68530 0.92156 0.92489 0.87580 0.22335 0.22813 0.13481 1.17420 0.81428 0.72331 0.70206 0.87007 0.93051 0.93033 0.11760 0.21774 0.23692 1.17462 0.81381 0.81162 0.22235 0.83623 0.81514 0.80258 0.14541 0.15324 0.08280 1.17449 0.81418 0.79340 0.18951 0.86901 0.78640 0.85714 0.00956 0.12354 0.03528 1.17433 0.81415 0.71200 0.93035 0.92795 0.88261 0.84109 0.25581 0.21724 0.19757 0.51257 0.29394 0.51222 0.26739 0.51291 0.26775 0.49127 0.23773 0.51568 0.26455 0.51519 0.26603 0.51399 0.26428 0.51065 0.22646 0.51566 0.26863 0.51497 0.26999 0.49140 0.18205 0.50604 0.19219 0.49910 0.17200 0.46915 0.14311</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5814 -1.0985 3.2375</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7668</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.4512 -84.1501 -99.0184</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8175 4.0104 -4.3618</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.2446 9.0565 -5.8118 2.8175 4.0104 -4.3618</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">173.6688 -66.0650 -152.4048 56.7122 -35.4679 -37.3193 49.9109 -6.0462 -41.8967 -13.6618</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2731.0419 -1279.3408 -1268.0698 -38.0887 698.8616 -72.2026 43.8944 620.7208 104.8740 -604.5908 -712.6625 -437.7008 8.9800 224.9588 -27.8078</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="-2.686271"
                                 y3="-1.62405"
                                 z3="2.827293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.734706"
                                 y3="-2.012208"
                                 z3="1.35452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.978091"
                                 y3="-1.423965"
                                 z3="-0.52009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.685991"
                                 y3="-0.222236"
                                 z3="-1.247926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.358678"
                                 y3="-0.561237"
                                 z3="0.641348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.819863"
                                 y3="2.479412"
                                 z3="-0.039725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.499225"
                                 y3="1.180665"
                                 z3="0.485258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.902517"
                                 y3="-0.180165"
                                 z3="-0.009491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.790339"
                                 y3="2.541043"
                                 z3="-1.586396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.586692"
                                 y3="2.743927"
                                 z3="0.550187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.97114"
                                 y3="-1.255726"
                                 z3="0.195617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.547111"
                                 y3="-0.585461"
                                 z3="-0.034032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.814459"
                                 y3="-1.066764"
                                 z3="0.673425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.482368"
                                 y3="3.297863"
                                 z3="0.316304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.497904"
                                 y3="1.179477"
                                 z3="1.593789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.558279"
                                 y3="1.19861"
                                 z3="0.15995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.70582"
                                 y3="-0.115973"
                                 z3="-1.094193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.784441"
                                 y3="2.325723"
                                 z3="-2.021868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.061904"
                                 y3="1.819826"
                                 z3="-2.001322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.483282"
                                 y3="3.547371"
                                 z3="-1.925505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.337835"
                                 y3="2.061266"
                                 z3="0.117708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.596923"
                                 y3="2.627637"
                                 z3="1.65018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.908348"
                                 y3="3.775772"
                                 z3="0.315642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.314924"
                                 y3="-0.919118"
                                 z3="1.600813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.192776"
                                 y3="-1.968051"
                                 z3="0.167802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.576054"
                                 y3="-0.274118"
                                 z3="0.629852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.465582"
                                 y3="-2.675421"
                                 z3="1.47976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H14INO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.9949699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14INO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6,10,12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,13,6,8,12,11,1,5,4,2,3/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:27IOO1O1NCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s3s8;s4s5;s1s12;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s5;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.675978 0.000000 6.582553 2.325123 0.000000 4.424145 4.655952 4.871094 0.000000 3.365355 2.645031 3.636931 2.333675 0.000000 6.111560 4.791190 4.486095 3.877880 3.331421 0.000000 5.556072 3.317455 3.159409 3.888144 2.551547 1.556883 0.000000 4.797036 2.430936 2.473006 2.869820 1.469498 2.661032 1.566108 0.000000 6.993960 5.502082 4.652371 3.725921 3.988387 1.548180 2.577770 3.147091 0.000000 5.354687 5.353192 5.587888 3.638653 3.314274 1.548018 2.607500 3.328858 2.549973 0.000000 5.362169 1.404002 1.246793 4.065283 2.471648 3.915620 2.498519 1.529986 4.357214 4.760824 0.000000 3.250159 3.838490 4.627828 1.274660 1.367150 3.872472 3.559358 2.483052 4.201016 3.514049 3.588883 0.000000 2.228486 4.696026 5.925007 2.382909 2.507478 5.127595 4.867670 3.881796 5.578318 4.415824 4.813103 1.529156 0.000000 6.921549 5.416495 5.023186 4.987626 4.288095 1.111545 2.123995 3.541051 2.161469 2.154659 4.581335 4.937680 6.135163 0.000000 5.185423 3.209389 3.665699 4.491918 2.717375 2.194981 1.108533 2.184861 3.531018 2.807517 2.847639 3.877747 4.948650 2.473817 0.000000 6.525906 3.523439 2.741641 4.691988 3.440559 2.168505 1.108035 2.161314 2.824440 3.525781 2.523841 4.480488 5.853366 2.364084 1.783440 0.000000 5.399874 3.263511 2.683962 2.399102 2.084112 2.803735 2.192129 1.104259 2.703542 3.543106 2.136277 2.533784 4.052264 3.774494 3.087205 2.594727 0.000000 7.687805 5.497283 4.211923 4.374356 4.474397 2.209734 2.770954 3.332705 1.106453 3.523157 4.216500 4.850333 6.318501 2.550167 3.803809 2.574789 2.825931 0.000000 6.536687 5.361383 4.606558 2.791552 3.581907 2.203955 2.942363 2.945162 1.105864 2.790132 4.234470 3.499223 4.874437 3.094140 3.923897 3.359895 2.232673 1.795408 0.000000 7.705761 6.575222 5.737023 4.401681 4.917143 2.193168 3.527777 4.212052 1.105429 2.814145 5.457345 4.977998 6.238571 2.467009 4.361400 3.764493 3.763069 1.787379 1.779809 0.000000 4.768825 5.250086 5.583980 2.683385 2.847889 2.203472 2.993236 3.171651 2.768263 1.103304 4.685917 2.659321 3.503400 3.085799 3.316290 3.990697 3.222670 3.794250 2.551049 3.114432 0.000000 4.881374 5.201161 5.822910 4.207953 3.353121 2.210211 2.800823 3.589789 3.522417 1.106171 4.877624 3.750124 4.418157 2.559664 2.547283 3.770704 4.093424 4.387025 3.797378 3.846853 1.793933 0.000000 6.215102 6.447148 6.545236 4.362745 4.383820 2.189417 3.543975 4.362841 2.833345 1.105974 5.798433 4.421612 5.216457 2.438015 3.763570 4.322442 4.442843 3.849378 3.183620 2.647931 1.778530 1.787790 0.000000 2.761245 2.335913 3.949310 3.237404 1.024971 3.940699 2.990767 2.149720 4.832455 3.820415 2.704435 2.074206 2.670117 4.760582 2.773173 3.849176 2.991658 5.297183 4.540836 5.746440 3.482619 3.558290 4.903653 0.000000 2.729062 5.068563 6.232883 2.706022 3.199294 5.993685 5.659511 4.472068 6.266925 5.398206 5.212888 2.158820 1.100498 7.043356 5.826049 6.565245 4.496874 6.928481 5.444819 6.950914 4.436070 5.482358 6.183201 3.381688 0.000000 2.728145 5.634738 6.752876 2.664785 3.230182 5.230138 5.281644 4.524951 5.648210 4.248674 5.650086 2.157379 1.100096 6.200403 5.365366 6.326119 4.618635 6.521174 4.954030 6.132849 3.275048 4.282111 4.859732 3.463201 1.797164 0.000000 5.427966 0.994845 2.414169 5.540212 3.626176 5.620456 4.097839 3.299598 6.278475 6.288865 1.977127 4.770871 5.578242 6.164451 3.976134 4.093728 4.033952 6.143029 6.172750 7.365357 6.225542 6.126207 7.372684 3.290968 5.851378 6.556673 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6979335 0.2512451 0.2143299</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= 158 158 158 158 158 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5565 NPrTT= 27561 LenC2= 5319 LenP2D= 18115.</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= 159 RedAO= T EigKep= 2.61D-03 NBF= 159</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159</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= 158 158 158 158 158 MxSgAt= 27 MxSgA2= 27.</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">-604.001054293331</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.734312930420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.266741362910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.150547740813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.416234810393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.239104348126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088556607313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.353473387817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114369039691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.364848100001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011374712184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.365774367170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000926267169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.365927185922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152818752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.365931673180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004487259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.365934013565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002340385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.365934102665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.365934110941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.365934111325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.365934111364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.365934111386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-604.365934111</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">5.941422694460e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.056377224448e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.033524980313e+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">Keep J ints in memory in canonical form, NReq=83049835.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       96355 IEndB=       96355 NGot=   402653184 MDV=   321651270</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   321651270 LenY=   321625548</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12720 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">6.22174479e-01 -4.32187348e-01 1.27371691e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">53 8 8 8 7 6 6 6 6 6 6 6 6 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">-0.006420221 0.011094987 0.017063797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002911316 -0.008601621 0.030373394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031822841 -0.007719130 -0.063124844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020966645 0.026965621 -0.062821378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008227995 0.010015212 -0.004667396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005625904 0.005395869 0.006422113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008819953 0.010412619 0.007183024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003217620 -0.010190067 -0.013863694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001032921 0.002625671 -0.002625571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006198470 0.000180563 -0.002155750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027657236 0.013088366 0.034395534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032366536 -0.028658383 0.048990479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011588336 -0.020954495 -0.011100486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002208936 -0.005119282 -0.003287909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001359972 -0.002450956 -0.000825187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000492185 -0.000156641 -0.001994550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003664239 -0.009438745 0.019740433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007609029 -0.000643984 -0.000346521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002713926 -0.002847071 -0.003217789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002306859 0.005602784 -0.001412498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000185528 -0.001484148 -0.002025384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001439982 -0.000768151 0.007307052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000907995 0.007027798 -0.001234513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001025823 -0.003425024 0.001664000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003455639 0.002317094 0.002374815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005691560 0.004916451 0.002552459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000630634 0.002814662 -0.003363628</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063124844</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015914428</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">-604.383438357003</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383448640991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010283988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383448493382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000147608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383448705185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383448713632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383448716805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383448717062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383448717077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383448717071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-604.383448717</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">5.935758658016e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.038276822726e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.024692290319e+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">Keep J ints in memory in canonical form, NReq=83049835.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       96355 IEndB=       96355 NGot=   402653184 MDV=   321651270</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   321651270 LenY=   321625548</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12720 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="159">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="159">O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="159">-18.832049 -18.785820 -18.755253 -14.047257 -10.056219 -10.026028 -9.973194 -9.964931 -9.915829 -9.911720 -9.881534 -9.879735 -1.036806 -0.967913 -0.957425 -0.870299 -0.750183 -0.718268 -0.692290 -0.624262 -0.617623 -0.612892 -0.576598 -0.554791 -0.514558 -0.494076 -0.443544 -0.438240 -0.433214 -0.427415 -0.419640 -0.398531 -0.384933 -0.381082 -0.364908 -0.360502 -0.356053 -0.341300 -0.338671 -0.329193 -0.322839 -0.297300 -0.291223 -0.288758 -0.281695 -0.262832 -0.251740 -0.241571 -0.229458 -0.224485 -0.088033 -0.070608 -0.042699 0.009034 0.029253 0.033623 0.047570 0.077500 0.085713 0.091590 0.101728 0.109637 0.114252 0.124615 0.130854 0.139445 0.142825 0.149157 0.152362 0.162437 0.166365 0.176595 0.180206 0.188456 0.200153 0.208422 0.217007 0.224178 0.243510 0.250015 0.260124 0.276369 0.287456 0.290290 0.296600 0.316339 0.322595 0.330885 0.341820 0.353942 0.360189 0.371736 0.380220 0.390237 0.412837 0.440812 0.450342 0.457308 0.469182 0.478686 0.488916 0.505848 0.511798 0.533329 0.569311 0.599760 0.614720 0.628600 0.649826 0.658703 0.699791 0.720511 0.728759 0.749495 0.765821 0.787239 0.797994 0.813212 0.822573 0.849661 0.869604 0.891275 0.914341 0.940058 0.958111 0.968925 1.003421 1.030068 1.050815 1.061138 1.075837 1.096362 1.112726 1.133928 1.162431 1.172178 1.182641 1.226553 1.241221 1.286567 1.317249 1.366359 1.475352 1.602370 1.688261 1.712154 12.634662 22.372901 22.397090 22.518452 22.557984 22.596293 22.635677 22.645766 22.670819 31.479075 41.438160 41.518486 41.548612</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="159">29.116168 29.116830 29.117522 22.044681 15.956512 15.957836 15.957397 15.957109 15.957402 15.960243 15.956817 15.956913 2.507736 2.436774 2.854731 2.119769 1.457864 1.312324 1.393022 1.130351 1.319755 1.339161 1.653618 1.671102 1.353152 1.453737 1.424483 1.478378 1.229101 2.128889 1.401446 1.193651 1.539176 1.193987 1.658041 1.422113 2.101262 1.218673 1.346254 1.125108 1.151170 2.110812 1.318931 1.489728 1.307862 2.233476 0.768051 0.730812 2.061331 2.096670 1.299717 2.325478 2.104793 1.225071 0.428717 0.444836 0.559859 1.577145 1.018421 1.251240 1.841639 1.067919 1.394591 1.254955 1.198874 1.148541 1.377946 1.443351 1.355225 1.453325 1.199091 1.299483 1.229229 1.392507 1.468202 1.207979 1.557428 1.476680 1.524775 1.404586 1.884787 1.517297 1.500223 1.560261 1.622302 1.554612 1.787437 1.351199 1.891107 1.469003 1.754580 1.912640 2.252002 2.183522 2.286693 2.628913 2.316998 1.934252 2.360209 2.893438 2.207987 2.543274 2.040326 2.123724 2.281208 2.428796 2.372795 2.176045 2.205018 2.347371 2.074143 2.380866 2.269489 2.770759 1.521135 2.631673 2.232795 2.388846 2.518987 2.729140 2.608807 2.719025 2.715040 2.831809 2.637932 2.979395 3.021695 2.774631 2.875929 2.601368 2.830596 2.640549 2.632958 2.681330 2.738592 2.741306 2.747046 2.734300 2.881191 2.694814 2.889948 2.832688 3.709688 4.883082 5.175901 5.115068 2.791278 57.402400 57.406417 57.413841 57.379358 57.398354 57.395548 57.390451 57.372849 80.073828 105.853173 105.842046 105.843356</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.935758658016D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3771.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 06:44:13 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">I O O O N C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.093040 -0.437806 -0.182904 -0.226746 -0.377316 -0.033712 -0.447904 -0.100834 -0.708505 -0.717020 0.142208 0.347503 -0.953101 0.193487 0.220387 0.219344 0.271003 0.219767 0.218772 0.221730 0.262892 0.215712 0.215041 0.326545 0.301776 0.328908 0.387733</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-10.02603 -9.97319 -9.96493 -9.91583 -9.91172 -9.88153 -9.87974 -1.03681 -0.96791 -0.95742 -0.87030 -0.75018 -0.71827 -0.69229 -0.62426 -0.61762 -0.61289 -0.57660 -0.55479 -0.51456 -0.49408 -0.44354 -0.43824 -0.43321 -0.42741 -0.41964 -0.39853 -0.38493 -0.38108 -0.36491 -0.36050 -0.35605 -0.34130 -0.33867 -0.32919 -0.32284 -0.29730 -0.29122 -0.28876 -0.28169 -0.26283 -0.25174 -0.24157 -0.22946 -0.22449</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.08803 -0.07061 -0.04270 0.00903 0.02925 0.03362 0.04757 0.07750 0.08571 0.09159 0.10173 0.10964 0.11425 0.12462 0.13085 0.13945 0.14283 0.14916 0.15236 0.16244 0.16637 0.17660 0.18021 0.18846 0.20015 0.20842 0.21701 0.22418 0.24351 0.25002 0.26012 0.27637 0.28746 0.29029 0.29660 0.31634 0.32260 0.33089 0.34182 0.35394 0.36019 0.37174 0.38022 0.39024 0.41284 0.44081 0.45034 0.45731 0.46918 0.47869 0.48892 0.50585 0.51180 0.53333 0.56931 0.59976 0.61472 0.62860 0.64983 0.65870 0.69979 0.72051 0.72876 0.74950 0.76582 0.78724 0.79799 0.81321 0.82257 0.84966 0.86960 0.89128 0.91434 0.94006 0.95811 0.96893 1.00342 1.03007 1.05081 1.06114 1.07584 1.09636 1.11273 1.13393 1.16243 1.17218 1.18264 1.22655 1.24122 1.28657 1.31725 1.36636 1.47535 1.60237 1.68826 1.71215 12.63466 22.37290 22.39709 22.51845 22.55798 22.59629 22.63568 22.64577 22.67082 31.47908 41.43816 41.51849 41.54861</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="159">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  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">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="159">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="159">1.03760 0.95704 1.05400 1.04422 0.73232 0.86145 0.83365 0.37365 0.02757 0.03379 0.02092 1.13236 0.85940 0.95258 0.88591 1.19341 1.11847 1.13604 0.42435 0.35337 0.37560 1.13255 0.85912 0.97964 0.85034 1.07060 1.16800 1.13394 0.26123 0.40420 0.35193 1.13254 0.85915 0.97327 0.87505 1.27649 1.06474 1.02693 0.44469 0.38161 0.23462 1.15915 0.83113 0.82637 0.70222 0.95675 1.14340 1.01805 0.09866 0.44186 0.17980 1.17436 0.81418 0.72528 0.55441 0.87278 0.86341 0.86224 0.03943 0.09376 0.01126 1.17434 0.81414 0.72678 0.64722 0.90441 0.82937 0.91058 0.17901 0.04646 0.19773 1.17430 0.81405 0.73248 0.61270 0.78512 0.87915 0.95332 -0.03561 0.03721 0.17610 1.17425 0.81434 0.72300 0.70613 0.92355 0.92405 0.86029 0.23457 0.23901 0.12725 1.17425 0.81431 0.72367 0.70579 0.87480 0.92128 0.90961 0.14810 0.22271 0.21341 1.17470 0.81382 0.81182 0.25083 0.86012 0.79847 0.75797 0.12622 0.14962 0.10250 1.17454 0.81416 0.79426 0.21087 0.87966 0.75750 0.84827 0.07225 0.13205 0.00933 1.17447 0.81411 0.72633 0.87707 0.92125 0.95324 0.72676 0.22112 0.27652 0.14643 0.51644 0.28849 0.51247 0.27258 0.51157 0.25700 0.50324 0.20549 0.51092 0.27393 0.50860 0.24689 0.51067 0.27436 0.51274 0.24574 0.51149 0.27998 0.51101 0.27630 0.48008 0.18784 0.50305 0.18138 0.50347 0.17971 0.46966 0.13852</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">I O O O N C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.023793 -0.431480 -0.211546 -0.269107 -0.357397 -0.011116 -0.430045 -0.128817 -0.726439 -0.707942 0.153924 0.307120 -0.837287 0.195072 0.214949 0.231425 0.291275 0.215149 0.244505 0.214962 0.241519 0.208526 0.212684 0.332076 0.315570 0.316816 0.391812</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">3.23459277e-01 8.02985553e-02 1.01432979e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8222 0.2041 2.5782</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7138</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.1094 -87.3187 -98.4884</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1980 5.9155 -2.6755</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8039 6.9868 -4.1829 -0.1980 5.9155 -2.6755</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">83.4389 37.7033 -170.0513 50.8602 15.1730 -46.2500 54.6820 12.8201 -55.9149 -19.4566</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2330.8412 -1621.3042 -1376.0071 -249.5225 570.2696 -315.9870 357.6837 468.6584 356.3238 -629.6044 -662.4756 -511.9593 103.2455 214.9158 -103.4618</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-604.3834487</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.748E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.219E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.0846225,5.1944937,-3.1098712,-0.1471758,4.3980631,-1.9891471</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H14I1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3234593 0.0802986 1.0143298</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-2.68627124"
                        y3="-1.62404997"
                        z3="2.82729341">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000005991 0.000000642 0.000005732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003062 0.000009511 -0.000027649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017963 0.000007022 0.000005858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013676 0.000006908 -0.000032025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000015832 -0.000016380 0.000000615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002790 0.000004599 -0.000012707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009720 -0.000000974 -0.000004495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000027379 0.000009332 0.000000926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002829 0.000000090 0.000003620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000010577 -0.000011402 -0.000003477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003065 -0.000033735 0.000029061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004108 0.000024466 0.000053991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015710 -0.000002075 -0.000025949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007324 -0.000001317 0.000008524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002423 -0.000001160 0.000004309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001692 -0.000007597 -0.000000104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001982 -0.000005228 -0.000009709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001735 -0.000002884 0.000003840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005135 -0.000002513 0.000002673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010318 0.000000359 0.000001996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002852 0.000005386 0.000005320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002781 0.000001159 0.000002558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002406 -0.000001088 -0.000001719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000398 -0.000000344 -0.000002275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006615 0.000009830 -0.000000365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001109 0.000007726 -0.000009201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000012541 -0.000000336 0.000000651</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.73470593"
                        y3="-2.01220821"
                        z3="1.35451953"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.97809118"
                        y3="-1.42396452"
                        z3="-0.52008981"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.68599127"
                        y3="-0.22223623"
                        z3="-1.24792601"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.35867825"
                        y3="-0.5612372"
                        z3="0.64134839"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.81986266"
                        y3="2.47941167"
                        z3="-0.03972523"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.49922534"
                        y3="1.18066523"
                        z3="0.48525809"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.90251722"
                        y3="-0.18016453"
                        z3="-0.00949148"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.79033908"
                        y3="2.54104299"
                        z3="-1.58639623"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.58669209"
                        y3="2.74392718"
                        z3="0.55018666"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.97113953"
                        y3="-1.25572605"
                        z3="0.19561683"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.54711098"
                        y3="-0.58546114"
                        z3="-0.03403212"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.81445881"
                        y3="-1.06676371"
                        z3="0.67342453"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.48236802"
                        y3="3.29786266"
                        z3="0.31630428"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.49790361"
                        y3="1.17947652"
                        z3="1.59378935"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.55827922"
                        y3="1.19861026"
                        z3="0.15994973"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.70582046"
                        y3="-0.11597296"
                        z3="-1.09419294"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.78444135"
                        y3="2.32572336"
                        z3="-2.02186816"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.06190404"
                        y3="1.81982576"
                        z3="-2.00132217"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.48328201"
                        y3="3.54737073"
                        z3="-1.92550486"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.33783461"
                        y3="2.06126637"
                        z3="0.11770776"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.59692333"
                        y3="2.62763713"
                        z3="1.65018023"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.90834758"
                        y3="3.7757725"
                        z3="0.31564181"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.31492378"
                        y3="-0.9191176"
                        z3="1.60081321"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.19277594"
                        y3="-1.96805088"
                        z3="0.16780182"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.57605379"
                        y3="-0.27411828"
                        z3="0.62985202"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.46558202"
                        y3="-2.67542108"
                        z3="1.47976036"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.9949699999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H14INO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6,10,12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,13,6,8,12,11,1,5,4,2,3/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:27IOO1O1NCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s3s8;s4s5;s1s12;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s5;s13;s13;s2;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222788</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H14INO3)]</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="-2.68627"
                        y3="-1.62405"
                        z3="2.82729"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.73471"
                        y3="-2.01221"
                        z3="1.35452"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.97809"
                        y3="-1.42397"
                        z3="-0.52009"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.68599"
                        y3="-0.22224"
                        z3="-1.24793"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.35868"
                        y3="-0.56124"
                        z3="0.64135"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.81986"
                        y3="2.47941"
                        z3="-0.03973"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.49923"
                        y3="1.18067"
                        z3="0.48526"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.90252"
                        y3="-0.18017"
                        z3="-0.00949"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.79034"
                        y3="2.54104"
                        z3="-1.5864"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.58669"
                        y3="2.74393"
                        z3="0.55019"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.97114"
                        y3="-1.25573"
                        z3="0.19562"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.54711"
                        y3="-0.58546"
                        z3="-0.03403"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.81446"
                        y3="-1.06676"
                        z3="0.67343"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.48237"
                        y3="3.29786"
                        z3="0.3163"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.4979"
                        y3="1.17948"
                        z3="1.59379"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.55828"
                        y3="1.19861"
                        z3="0.15995"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.70582"
                        y3="-0.11597"
                        z3="-1.09419"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.78444"
                        y3="2.32572"
                        z3="-2.02187"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.0619"
                        y3="1.81983"
                        z3="-2.00132"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.48328"
                        y3="3.54737"
                        z3="-1.92551"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.33784"
                        y3="2.06127"
                        z3="0.11771"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.59692"
                        y3="2.62764"
                        z3="1.65018"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.90835"
                        y3="3.77577"
                        z3="0.31564"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.31492"
                        y3="-0.91912"
                        z3="1.60081"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.19278"
                        y3="-1.96805"
                        z3="0.1678"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.57605"
                        y3="-0.27412"
                        z3="0.62985"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.46558"
                        y3="-2.67542"
                        z3="1.47976"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C8H14INO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.9949699999999</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/C8H14INO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6,10,12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,13,6,8,12,11,1,5,4,2,3/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:27IOO1O1NCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s3s8;s4s5;s1s12;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s5;s13;s13;s2;/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-31953.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=000222788-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">000222788</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">127 16 16 16 14 12 12 12 12 12 12 12 12 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="27">126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">5 0 0 0 2 0 0 0 0 0 0 0 0 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="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000152 0.000054 0.131859 0.024154</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">-9.412952e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">815.6252305479</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">159</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">363</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">159</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="-2.686271"
                                 y3="-1.62405"
                                 z3="2.827293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.734706"
                                 y3="-2.012208"
                                 z3="1.35452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.978091"
                                 y3="-1.423965"
                                 z3="-0.52009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.685991"
                                 y3="-0.222236"
                                 z3="-1.247926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.358678"
                                 y3="-0.561237"
                                 z3="0.641348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.819863"
                                 y3="2.479412"
                                 z3="-0.039725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.499225"
                                 y3="1.180665"
                                 z3="0.485258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.902517"
                                 y3="-0.180165"
                                 z3="-0.009491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.790339"
                                 y3="2.541043"
                                 z3="-1.586396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.586692"
                                 y3="2.743927"
                                 z3="0.550187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.97114"
                                 y3="-1.255726"
                                 z3="0.195617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.547111"
                                 y3="-0.585461"
                                 z3="-0.034032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.814459"
                                 y3="-1.066764"
                                 z3="0.673425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.482368"
                                 y3="3.297863"
                                 z3="0.316304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.497904"
                                 y3="1.179477"
                                 z3="1.593789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.558279"
                                 y3="1.19861"
                                 z3="0.15995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.70582"
                                 y3="-0.115973"
                                 z3="-1.094193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.784441"
                                 y3="2.325723"
                                 z3="-2.021868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.061904"
                                 y3="1.819826"
                                 z3="-2.001322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.483282"
                                 y3="3.547371"
                                 z3="-1.925505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.337835"
                                 y3="2.061266"
                                 z3="0.117708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.596923"
                                 y3="2.627637"
                                 z3="1.65018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.908348"
                                 y3="3.775772"
                                 z3="0.315642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.314924"
                                 y3="-0.919118"
                                 z3="1.600813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.192776"
                                 y3="-1.968051"
                                 z3="0.167802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.576054"
                                 y3="-0.274118"
                                 z3="0.629852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.465582"
                                 y3="-2.675421"
                                 z3="1.47976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H14INO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.9949699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14INO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6,10,12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,13,6,8,12,11,1,5,4,2,3/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:27IOO1O1NCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s3s8;s4s5;s1s12;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s5;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.675977 0.000000 6.582553 2.325123 0.000000 4.424144 4.655952 4.871094 0.000000 3.365355 2.645031 3.636931 2.333675 0.000000 6.111560 4.791191 4.486095 3.877880 3.331421 0.000000 5.556072 3.317455 3.159409 3.888143 2.551547 1.556883 0.000000 4.797035 2.430935 2.473006 2.869820 1.469497 2.661033 1.566108 0.000000 6.993959 5.502082 4.652371 3.725920 3.988386 1.548180 2.577770 3.147092 0.000000 5.354686 5.353192 5.587888 3.638652 3.314274 1.548019 2.607499 3.328858 2.549973 0.000000 5.362169 1.404002 1.246792 4.065283 2.471648 3.915620 2.498519 1.529986 4.357214 4.760824 0.000000 3.250159 3.838490 4.627828 1.274660 1.367150 3.872473 3.559358 2.483051 4.201016 3.514049 3.588883 0.000000 2.228485 4.696026 5.925007 2.382909 2.507478 5.127596 4.867670 3.881796 5.578318 4.415824 4.813103 1.529156 0.000000 6.921549 5.416495 5.023186 4.987626 4.288095 1.111545 2.123996 3.541052 2.161469 2.154659 4.581336 4.937680 6.135163 0.000000 5.185423 3.209389 3.665699 4.491918 2.717375 2.194980 1.108532 2.184861 3.531018 2.807517 2.847640 3.877747 4.948651 2.473817 0.000000 6.525905 3.523439 2.741641 4.691987 3.440559 2.168505 1.108036 2.161314 2.824440 3.525781 2.523840 4.480487 5.853366 2.364084 1.783439 0.000000 5.399873 3.263512 2.683962 2.399101 2.084111 2.803735 2.192128 1.104259 2.703542 3.543106 2.136277 2.533783 4.052264 3.774494 3.087205 2.594727 0.000000 7.687804 5.497282 4.211923 4.374355 4.474396 2.209733 2.770954 3.332705 1.106453 3.523157 4.216500 4.850332 6.318501 2.550167 3.803808 2.574789 2.825931 0.000000 6.536687 5.361383 4.606558 2.791551 3.581907 2.203955 2.942363 2.945163 1.105864 2.790132 4.234471 3.499223 4.874437 3.094140 3.923897 3.359895 2.232673 1.795407 0.000000 7.705761 6.575222 5.737024 4.401681 4.917143 2.193169 3.527778 4.212053 1.105430 2.814146 5.457346 4.977998 6.238572 2.467009 4.361400 3.764494 3.763070 1.787379 1.779809 0.000000 4.768824 5.250086 5.583981 2.683384 2.847889 2.203473 2.993236 3.171651 2.768263 1.103304 4.685917 2.659320 3.503400 3.085799 3.316290 3.990697 3.222670 3.794250 2.551049 3.114433 0.000000 4.881374 5.201160 5.822910 4.207952 3.353121 2.210211 2.800823 3.589788 3.522417 1.106170 4.877623 3.750123 4.418157 2.559664 2.547282 3.770703 4.093424 4.387024 3.797378 3.846853 1.793933 0.000000 6.215101 6.447148 6.545237 4.362745 4.383819 2.189417 3.543975 4.362841 2.833345 1.105974 5.798433 4.421611 5.216457 2.438016 3.763570 4.322442 4.442843 3.849378 3.183620 2.647931 1.778530 1.787789 0.000000 2.761244 2.335913 3.949310 3.237404 1.024971 3.940700 2.990767 2.149719 4.832455 3.820415 2.704435 2.074206 2.670117 4.760583 2.773174 3.849176 2.991658 5.297183 4.540836 5.746440 3.482619 3.558291 4.903653 0.000000 2.729061 5.068563 6.232883 2.706022 3.199294 5.993686 5.659511 4.472068 6.266925 5.398206 5.212889 2.158820 1.100498 7.043357 5.826049 6.565245 4.496874 6.928480 5.444819 6.950915 4.436069 5.482358 6.183201 3.381688 0.000000 2.728145 5.634738 6.752876 2.664785 3.230182 5.230138 5.281643 4.524951 5.648210 4.248674 5.650086 2.157379 1.100097 6.200403 5.365367 6.326119 4.618635 6.521173 4.954030 6.132849 3.275047 4.282111 4.859732 3.463201 1.797165 0.000000 5.427966 0.994845 2.414168 5.540212 3.626176 5.620456 4.097838 3.299597 6.278475 6.288864 1.977127 4.770870 5.578242 6.164451 3.976134 4.093728 4.033952 6.143028 6.172750 7.365357 6.225542 6.126206 7.372684 3.290968 5.851378 6.556673 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H14INO3</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="-2.837636"
                                 y3="0.002946"
                                 z3="-0.298383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.912734"
                                 y3="2.794645"
                                 z3="-0.375165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.072333"
                                 y3="2.793348"
                                 z3="0.486422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.706491"
                                 y3="-1.153671"
                                 z3="2.083728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.474112"
                                 y3="0.260238"
                                 z3="0.241746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.060219"
                                 y3="-1.444776"
                                 z3="-0.984362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.667551"
                                 y3="0.060497"
                                 z3="-1.0464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.892195"
                                 y3="0.641216"
                                 z3="0.184163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.901311"
                                 y3="-1.779527"
                                 z3="0.271571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.865767"
                                 y3="-2.419437"
                                 z3="-1.124653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.049416"
                                 y3="2.162803"
                                 z3="0.153941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.014919"
                                 y3="-0.578681"
                                 z3="1.204119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.513503"
                                 y3="-0.877153"
                                 z3="1.263106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.710179"
                                 y3="-1.594856"
                                 z3="-1.873496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.068353"
                                 y3="0.253628"
                                 z3="-1.958817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.601614"
                                 y3="0.649403"
                                 z3="-1.138373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.366892"
                                 y3="0.280898"
                                 z3="1.113798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.742594"
                                 y3="-1.072255"
                                 z3="0.399026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.280636"
                                 y3="-1.754935"
                                 z3="1.186499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.324515"
                                 y3="-2.797557"
                                 z3="0.191022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.256011"
                                 y3="-2.441455"
                                 z3="-0.205418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.212479"
                                 y3="-2.145515"
                                 z3="-1.974238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.233857"
                                 y3="-3.447815"
                                 z3="-1.298224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.175088"
                                 y3="0.727628"
                                 z3="-0.399076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.91911"
                                 y3="-0.513015"
                                 z3="2.21913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.668997"
                                 y3="-1.96362"
                                 z3="1.188116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.061326"
                                 y3="3.777454"
                                 z3="-0.41668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H14INO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.9949699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14INO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6,10,12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,13,6,8,12,11,1,5,4,2,3/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:27IOO1O1NCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s3s8;s4s5;s1s12;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s5;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6979335 0.2512452 0.2143300</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= 5565 NPrTT= 27561 LenC2= 5319 LenP2D= 18115.</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= 159 RedAO= T EigKep= 2.61D-03 NBF= 159</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159</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= 158 158 158 158 158 MxSgAt= 27 MxSgA2= 27.</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">-604.020129344000</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.541677153394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.478452190606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.060169733690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.518492580296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.353902287140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.293732553450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.355299376174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001397089034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.381574507786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026275131612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383177982863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001603475077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383381653811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203670948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383414110967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032457156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383431357001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017246034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383436157851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004800850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383436467486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000309636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383436482611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383436487031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383436487134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.383436487149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-604.383436487</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.935761599612e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.038277374620e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.024692547624e+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">Keep J ints in memory in canonical form, NReq=83050099.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       96619 IEndB=       96619 NGot=   402653184 MDV=   321651006</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   321651006 LenY=   321625284</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12720 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652751 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="9">Keep J ints in memory in canonical form, NReq=82961617.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 6.49D-15 1.19D-09 XBig12= 2.18D+02 7.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 6.49D-15 1.19D-09 XBig12= 1.01D+02 3.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 6.49D-15 1.19D-09 XBig12= 1.84D-01 5.15D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 6.49D-15 1.19D-09 XBig12= 1.08D-04 9.64D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.49D-15 1.19D-09 XBig12= 1.40D-08 9.98D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.49D-15 1.19D-09 XBig12= 1.31D-12 1.20D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.49D-15 1.19D-09 XBig12= 2.69D-16 1.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 380 with 84 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 125.08 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">153.747 -6.032 116.544 17.196 -13.461 104.947</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">253.230 -18.689 186.240 63.213 -48.659 211.185</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">PT1235.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 06:49:29 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-18.83205 -18.78582 -18.75525 -14.04725 -10.05622 -10.02602 -9.97320 -9.96492 -9.91583 -9.91171 -9.88153 -9.87973 -1.03681 -0.96791 -0.95743 -0.87030 -0.75018 -0.71826 -0.69229 -0.62425 -0.61762 -0.61290 -0.57660 -0.55479 -0.51456 -0.49408 -0.44354 -0.43823 -0.43321 -0.42742 -0.41964 -0.39853 -0.38493 -0.38108 -0.36491 -0.36050 -0.35605 -0.34130 -0.33867 -0.32919 -0.32284 -0.29730 -0.29122 -0.28876 -0.28169 -0.26283 -0.25173 -0.24155 -0.22945 -0.22448</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.08802 -0.07062 -0.04269 0.00901 0.02919 0.03359 0.04755 0.07751 0.08572 0.09159 0.10172 0.10963 0.11425 0.12462 0.13085 0.13944 0.14284 0.14917 0.15236 0.16246 0.16638 0.17659 0.18020 0.18845 0.20015 0.20842 0.21701 0.22420 0.24350 0.25006 0.26013 0.27633 0.28745 0.29030 0.29660 0.31637 0.32260 0.33089 0.34182 0.35393 0.36019 0.37178 0.38023 0.39025 0.41288 0.44081 0.45036 0.45730 0.46918 0.47870 0.48891 0.50586 0.51181 0.53335 0.56934 0.59977 0.61474 0.62860 0.64984 0.65872 0.69977 0.72053 0.72877 0.74949 0.76582 0.78721 0.79796 0.81322 0.82256 0.84966 0.86959 0.89128 0.91435 0.94008 0.95811 0.96890 1.00342 1.03007 1.05082 1.06115 1.07584 1.09637 1.11273 1.13393 1.16243 1.17219 1.18265 1.22656 1.24121 1.28656 1.31728 1.36636 1.47537 1.60234 1.68827 1.71216 12.63470 22.37290 22.39710 22.51846 22.55799 22.59629 22.63568 22.64577 22.67083 31.47909 41.43815 41.51849 41.54862</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">I O O O N C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.023812 -0.431452 -0.211533 -0.269146 -0.357313 -0.010796 -0.430199 -0.128795 -0.726570 -0.708032 0.153878 0.307180 -0.837259 0.195032 0.214975 0.231424 0.291279 0.215155 0.244511 0.214947 0.241505 0.208543 0.212668 0.332049 0.315532 0.316786 0.391817</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">I O O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.023812 -0.039636 -0.211533 -0.269146 -0.025265 0.184236 0.016201 0.162485 -0.051956 -0.045316 0.153878 0.307180 -0.204941</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">-2.81165489e-01 3.16696299e-01 -9.80180693e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.53746576e+02 -6.03226256e+00 1.16543647e+02 1.71962687e+01 -1.34612412e+01 1.04947153e+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">-17.0223 -9.0092 -0.0008 -0.0008 -0.0008 7.1142 17.3572 19.7590 32.6368</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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               <property>
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                        x3="-0.358678"
                        y3="-0.561237"
                        z3="0.641348"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.819863"
                        y3="2.479412"
                        z3="-0.039725"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.499225"
                        y3="1.180665"
                        z3="0.485258"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.902517"
                        y3="-0.180165"
                        z3="-0.009491"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.790339"
                        y3="2.541043"
                        z3="-1.586396"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.586692"
                        y3="2.743927"
                        z3="0.550187"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.97114"
                        y3="-1.255726"
                        z3="0.195617"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.547111"
                        y3="-0.585461"
                        z3="-0.034032"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.814459"
                        y3="-1.066764"
                        z3="0.673425"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.482368"
                        y3="3.297863"
                        z3="0.316304"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.497904"
                        y3="1.179477"
                        z3="1.593789"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.558279"
                        y3="1.19861"
                        z3="0.15995"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.70582"
                        y3="-0.115973"
                        z3="-1.094193"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.784441"
                        y3="2.325723"
                        z3="-2.021868"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.061904"
                        y3="1.819826"
                        z3="-2.001322"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.483282"
                        y3="3.547371"
                        z3="-1.925505"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.337835"
                        y3="2.061266"
                        z3="0.117708"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.596923"
                        y3="2.627637"
                        z3="1.65018"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.908348"
                        y3="3.775772"
                        z3="0.315642"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.314924"
                        y3="-0.919118"
                        z3="1.600813"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.192776"
                        y3="-1.968051"
                        z3="0.167802"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.576054"
                        y3="-0.274118"
                        z3="0.629852"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.465582"
                        y3="-2.675421"
                        z3="1.47976"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.9949699999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H14INO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6,10,12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,13,6,8,12,11,1,5,4,2,3/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:27IOO1O1NCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s3s8;s4s5;s1s12;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s5;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
