<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214998</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="1.1110"
                        y3="-2.5466"
                        z3="-0.45687"/>
                  <atom elementType="I"
                        id="a2"
                        x3="-0.00596"
                        y3="3.38677"
                        z3="-0.28922"/>
                  <atom elementType="I"
                        id="a3"
                        x3="-3.52328"
                        y3="2.67981"
                        z3="0.15576"/>
                  <atom elementType="I"
                        id="a4"
                        x3="-2.40617"
                        y3="-3.19175"
                        z3="0.01342"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.36173"
                        y3="-1.42161"
                        z3="1.2073"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.1310"
                        y3="0.76972"
                        z3="-1.64557"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.29379"
                        y3="-0.54456"
                        z3="1.53824"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.85598"
                        y3="-0.59854"
                        z3="-0.64015"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.40414"
                        y3="0.7071"
                        z3="0.63263"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.87241"
                        y3="0.88232"
                        z3="0.57497"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.57727"
                        y3="-0.43885"
                        z3="0.17506"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.18088"
                        y3="0.35274"
                        z3="-0.30363"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.65726"
                        y3="0.63307"
                        z3="-0.5368"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.08704"
                        y3="-0.26849"
                        z3="0.11328"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.27738"
                        y3="-0.96983"
                        z3="-0.25311"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.72937"
                        y3="1.41095"
                        z3="-0.19189"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.54218"
                        y3="-0.17428"
                        z3="0.03318"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.0880"
                        y3="1.14911"
                        z3="-0.02301"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.63452"
                        y3="-1.2347"
                        z3="-0.08281"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.00737"
                        y3="-0.45731"
                        z3="0.19992"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.12528"
                        y3="1.67699"
                        z3="-0.16652"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.23096"
                        y3="1.2242"
                        z3="1.56998"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.16172"
                        y3="-0.82968"
                        z3="-0.7827"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.99046"
                        y3="0.56469"
                        z3="1.54764"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.57085"
                        y3="-1.2313"
                        z3="-0.10625"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.49655"
                        y3="0.06453"
                        z3="1.07588"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.38856"
                        y3="0.4450"
                        z3="-0.66029"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.4388"
                        y3="-1.75155"
                        z3="1.17625"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.25999"
                        y3="-0.73236"
                        z3="1.7087"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="C11H9I4NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">717.7398800000007</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/C11H9I4NO4/c1-3(17)2-16-10(18)4-6(12)8(14)5(11(19)20)9(15)7(4)13/h3,16-17,19H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,17,15,16,19,18,13,20,1,2,4,3,9,5,6,7,8/E:(6,7)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,20.1/rA:29IIIIOO1OO1NCCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s9;s5s10;;s6s9s12;s11;s1s12;s2s12;;s3s16s17;s4s15s17;s7s8s17;s10;s10;s11;s9;s14;s14;s14;s5;s7;/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-26165.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=000214998.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000214998</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">127 127 127 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">126.9004000 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">5 5 5 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">15 16 18 19 11 28 13 20 29 20 10 13 24 11 21 22 14 23 13 15 16 25 26 27 19 18 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">2.1108 2.1063 2.1059 2.1059 1.4415 0.9806 1.2135 1.3714 0.9989 1.2024 1.4798 1.3896 1.0142 1.5499 1.1159 1.1115 1.5206 1.1148 1.5207 1.4006 1.4003 1.0997 1.0978 1.0947 1.3932 1.3939 1.4003 1.4006 1.5016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">11 20 10 10 13 9 9 9 11 11 21 5 5 5 10 10 14 13 13 15 6 6 9 11 11 11 25 25 26 1 1 12 2 2 12 18 18 19 3 3 16 4 4 15 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">5 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">28 29 13 24 24 11 21 22 21 22 22 10 14 23 14 23 23 15 16 16 9 12 12 25 26 27 26 27 27 12 19 19 12 18 18 19 20 20 16 17 17 15 17 17 8 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">110.3313 112.3638 120.4519 117.1599 122.1776 111.1215 109.576 108.7597 109.4223 110.2703 107.619 109.1711 104.711 108.6918 111.5009 110.5481 111.9924 119.8174 120.2652 119.8696 123.5829 122.6749 113.7407 110.2942 111.6371 112.0366 106.0531 107.9631 108.6115 119.1236 120.6987 120.1751 118.8118 121.102 120.0861 120.1326 119.9395 119.923 122.5503 117.5464 119.9033 122.6297 117.5383 119.8319 121.798 108.9137 129.2884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">28 28 28 29 29 13 13 13 24 24 24 10 10 24 24 9 9 9 21 21 21 22 22 22 5 5 5 10 10 10 23 23 23 15 15 16 16 13 13 16 16 13 13 15 15 1 1 12 12 2 2 12 12 19 19 20 20 18 18 20 20 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">5 5 5 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">11 11 11 20 20 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">10 14 23 8 17 11 21 22 11 21 22 6 12 6 12 5 14 23 5 14 23 5 14 23 25 26 27 25 26 27 25 26 27 6 9 6 9 1 19 1 19 2 18 2 18 4 17 4 17 3 17 3 17 3 16 3 16 4 15 4 15 7 8 7 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">73.7965 -166.7006 -46.8619 -0.0311 179.9809 -75.544 45.5016 162.8925 99.2976 -139.6568 -22.2659 -3.7379 175.8304 -178.3147 1.2537 -64.7868 -179.9956 54.7294 174.0774 58.8686 -66.4064 55.8899 -59.3189 175.4061 58.332 -59.305 178.6244 176.2585 58.6215 -63.4491 -59.2734 -176.9103 61.019 89.8888 -89.684 -87.5949 92.8323 1.4743 -177.9377 178.9681 -0.4439 -1.9863 177.8497 -179.4687 0.3673 0.9061 -179.1724 -179.6913 0.2302 -0.2452 179.754 179.9226 -0.0782 179.863 -0.1362 0.6717 -179.3276 179.9857 0.0602 -0.8228 179.2517 -90.3672 89.646 90.4397 -89.5471</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">151</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9045 NPrTT= 44343 LenC2= 8057 LenP2D= 25967.</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= 222 RedAO= T EigKep= 3.47D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 12 out of a maximum of 151</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="81">0.00246 0.00364 0.00628 0.00747 0.00940 0.01098 0.01244 0.01573 0.01701 0.01947 0.02024 0.02070 0.02100 0.02124 0.02138 0.02148 0.02433 0.03074 0.04170 0.04515 0.04784 0.05062 0.05207 0.05636 0.05715 0.05747 0.07219 0.09305 0.12796 0.13731 0.13796 0.13845 0.14521 0.15029 0.15671 0.15747 0.16002 0.16009 0.16228 0.17313 0.19125 0.20134 0.22024 0.23003 0.24697 0.24933 0.24991 0.24993 0.24997 0.25009 0.25066 0.25579 0.25881 0.27533 0.28056 0.29869 0.30622 0.31898 0.32008 0.32102 0.32448 0.33706 0.33744 0.33992 0.34319 0.36535 0.38612 0.39233 0.42398 0.43267 0.45242 0.45628 0.46211 0.46519 0.47831 0.49494 0.49852 0.51626 0.57627 0.79921 1.01857</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.57912724D-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">0.00098323 0.00000058</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000029 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="141">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="141">4.07039 4.05830 4.05343 4.05360 2.78976 1.87729 2.39037 2.63496 1.88367 2.35513 2.78859 2.60238 1.93058 2.92913 2.08881 2.08698 2.89007 2.09650 2.88994 2.68272 2.68508 2.08362 2.08808 2.08807 2.67863 2.67928 2.68342 2.68344 2.86133 1.88912 1.91294 2.12778 2.07793 2.07703 1.95998 1.89404 1.88299 1.91177 1.90744 1.90685 1.92140 1.86004 1.92098 1.94441 1.89065 1.92658 2.09770 2.09340 2.09059 2.16338 2.12501 1.99480 1.92047 1.92501 1.93681 1.88515 1.89506 1.90026 2.06518 2.11728 2.10067 2.06064 2.12615 2.09638 2.10008 2.09175 2.09094 2.13386 2.05827 2.09106 2.13661 2.05900 2.08757 2.15973 1.93050 2.19295 1.24553 -2.92667 -0.83735 -0.00175 -3.14119 -1.41484 0.70113 2.76525 1.75940 -2.40782 -0.34370 0.01492 -3.12872 3.12389 -0.01976 -0.98766 -3.04727 1.11361 -3.09342 1.13015 -0.99215 1.10125 -0.95836 -3.08066 1.06109 -1.01694 -3.12428 -3.12589 1.07927 -1.02807 -1.02460 -3.10263 1.07322 1.55466 -1.58493 -1.52813 1.61547 0.04833 -3.08188 3.13121 0.00100 -0.05358 3.08173 -3.13661 -0.00130 0.01256 -3.12613 -3.14076 0.00373 -0.00807 3.13192 3.14005 -0.00314 -3.13520 0.00793 0.03721 -3.10285 3.13616 -0.00821 -0.03624 3.10258 -1.59433 1.54946 1.57791 -1.56148</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="141">0.00004 0.00000 0.00002 0.00002 0.00004 0.00003 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00005 0.00000 0.00002 0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00004 -0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="141">0.00007 0.00005 0.00006 0.00007 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 0.00002 0.00003 -0.00003 -0.00001 -0.00001 -0.00006 0.00005 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00006 -0.00005 0.00006 0.00002 -0.00002 -0.00006 0.00009 -0.00007 0.00006 0.00003 0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00006 0.00005 0.00001 0.00003 0.00003 -0.00005 0.00002 0.00000 -0.00005 0.00004 0.00000 0.00003 0.00003 -0.00003 -0.00002 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00013 -0.00009 -0.00008 0.00005 -0.00002 0.00009 0.00011 0.00014 -0.00013 -0.00012 -0.00009 -0.00035 -0.00057 -0.00013 -0.00034 0.00049 0.00048 0.00040 0.00045 0.00044 0.00036 0.00047 0.00046 0.00038 -0.00020 -0.00019 -0.00021 -0.00021 -0.00020 -0.00022 -0.00015 -0.00013 -0.00015 -0.00065 -0.00044 -0.00070 -0.00049 -0.00018 0.00004 -0.00012 0.00009 -0.00021 0.00006 -0.00027 0.00000 0.00018 0.00012 -0.00004 -0.00010 0.00009 0.00019 -0.00019 -0.00009 0.00018 0.00008 0.00013 0.00003 -0.00004 0.00001 0.00001 0.00006 0.00016 0.00008 0.00011 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="141">0.00011 -0.00008 0.00004 0.00003 0.00004 0.00007 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00000 -0.00006 -0.00003 0.00003 0.00014 0.00001 0.00015 0.00001 -0.00007 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00007 0.00011 0.00017 -0.00010 0.00008 0.00020 -0.00027 0.00006 -0.00010 -0.00003 -0.00008 0.00007 0.00008 0.00001 0.00016 0.00003 -0.00009 -0.00007 -0.00004 0.00006 -0.00007 0.00002 0.00007 0.00008 -0.00016 0.00006 -0.00017 0.00004 0.00004 0.00001 0.00002 0.00004 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00007 -0.00008 0.00001 -0.00018 -0.00018 -0.00012 0.00000 -0.00001 0.00060 0.00047 0.00050 0.00010 -0.00002 0.00000 -0.00026 -0.00006 0.00024 0.00044 0.00033 0.00017 0.00032 0.00047 0.00031 0.00046 0.00037 0.00021 0.00037 0.00109 0.00110 0.00117 0.00116 0.00117 0.00124 0.00098 0.00100 0.00106 -0.00013 -0.00032 -0.00025 -0.00044 0.00002 -0.00028 0.00014 -0.00016 0.00023 0.00019 0.00011 0.00007 -0.00034 -0.00021 -0.00003 0.00010 -0.00015 0.00004 -0.00011 0.00008 0.00005 -0.00014 0.00002 -0.00017 0.00018 0.00005 0.00020 0.00008 0.00003 0.00002 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="141">0.00018 -0.00002 0.00010 0.00010 0.00005 0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00013 0.00000 0.00009 0.00006 -0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00004 -0.00001 0.00006 0.00022 -0.00009 0.00006 0.00013 -0.00017 -0.00001 -0.00004 -0.00001 -0.00006 0.00005 0.00007 -0.00002 0.00016 -0.00004 -0.00004 -0.00006 -0.00001 0.00008 -0.00012 0.00004 0.00008 0.00004 -0.00011 0.00005 -0.00013 0.00006 0.00002 0.00000 0.00000 0.00009 -0.00004 -0.00005 -0.00004 0.00004 0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00006 -0.00004 -0.00004 0.00004 0.00000 0.00006 -0.00007 0.00000 -0.00032 -0.00027 -0.00020 0.00006 -0.00003 0.00069 0.00058 0.00063 -0.00003 -0.00014 -0.00009 -0.00061 -0.00063 0.00011 0.00010 0.00082 0.00065 0.00072 0.00092 0.00075 0.00082 0.00084 0.00067 0.00075 0.00088 0.00091 0.00096 0.00094 0.00097 0.00102 0.00083 0.00087 0.00091 -0.00078 -0.00076 -0.00095 -0.00094 -0.00015 -0.00024 0.00002 -0.00007 0.00001 0.00024 -0.00017 0.00007 -0.00016 -0.00009 -0.00007 0.00000 -0.00006 0.00024 -0.00030 0.00000 0.00022 -0.00006 0.00015 -0.00014 0.00014 0.00006 0.00021 0.00014 0.00019 0.00010 0.00012 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="141">4.07057 4.05828 4.05353 4.05370 2.78981 1.87734 2.39035 2.63496 1.88366 2.35513 2.78859 2.60238 1.93059 2.92909 2.08881 2.08699 2.89020 2.09650 2.89003 2.68278 2.68504 2.08360 2.08807 2.08809 2.67864 2.67928 2.68346 2.68343 2.86138 1.88934 1.91285 2.12784 2.07806 2.07685 1.95997 1.89400 1.88299 1.91171 1.90750 1.90691 1.92138 1.86021 1.92095 1.94438 1.89058 1.92657 2.09779 2.09329 2.09063 2.16346 2.12504 1.99469 1.92053 1.92488 1.93688 1.88516 1.89506 1.90026 2.06527 2.11724 2.10062 2.06059 2.12619 2.09639 2.10012 2.09174 2.09091 2.13383 2.05833 2.09102 2.13657 2.05904 2.08757 2.15979 1.93044 2.19296 1.24521 -2.92694 -0.83755 -0.00169 -3.14122 -1.41415 0.70171 2.76588 1.75936 -2.40797 -0.34379 0.01431 -3.12936 3.12400 -0.01966 -0.98684 -3.04662 1.11434 -3.09251 1.13090 -0.99133 1.10209 -0.95769 -3.07992 1.06197 -1.01603 -3.12332 -3.12495 1.08024 -1.02706 -1.02377 -3.10176 1.07413 1.55388 -1.58569 -1.52908 1.61453 0.04817 -3.08212 3.13122 0.00093 -0.05357 3.08197 -3.13677 -0.00123 0.01240 -3.12621 -3.14084 0.00373 -0.00813 3.13216 3.13975 -0.00314 -3.13498 0.00786 0.03736 -3.10298 3.13629 -0.00815 -0.03603 3.10271 -1.59414 1.54956 1.57803 -1.56145</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">0.000052 0.000016 0.003890 0.000983</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.246403e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">15 16 18 19 11 28 13 20 29 20 10 13 24 11 21 22 14 23 13 15 16 25 26 27 19 18 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">2.154 2.1476 2.145 2.1451 1.4763 0.9934 1.2649 1.3944 0.9968 1.2463 1.4757 1.3771 1.0216 1.55 1.1054 1.1044 1.5294 1.1094 1.5293 1.4196 1.4209 1.1026 1.105 1.105 1.4175 1.4178 1.42 1.42 1.5141</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">11 20 10 10 13 9 9 9 11 11 21 5 5 5 10 10 14 13 13 15 6 6 9 11 11 11 25 25 26 1 1 12 2 2 12 18 18 19 3 3 16 4 4 15 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">5 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">28 29 13 24 24 11 21 22 21 22 22 10 14 23 14 23 23 15 16 16 9 12 12 25 26 27 26 27 27 12 19 19 12 18 18 19 20 20 16 17 17 15 17 17 8 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">108.2385 109.6035 121.9127 119.0564 119.0049 112.2986 108.5205 107.8877 109.5366 109.2885 109.2542 110.088 106.5726 110.0642 111.4066 108.326 110.3849 120.1894 119.9432 119.7819 123.9524 121.7539 114.2936 110.035 110.295 110.9712 108.011 108.5791 108.8769 118.3258 121.3114 120.3594 118.0657 121.8196 120.1136 120.3258 119.8485 119.8023 122.261 117.93 119.8089 122.4189 117.9721 119.6088 123.7432 110.6098 125.6469</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">28 28 28 29 29 13 13 13 24 24 24 10 10 24 24 9 9 9 21 21 21 22 22 22 5 5 5 10 10 10 23 23 23 15 15 16 16 13 13 16 16 13 13 15 15 1 1 12 12 2 2 12 12 19 19 20 20 18 18 20 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">5 5 5 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">11 11 11 20 20 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">10 14 23 8 17 11 21 22 11 21 22 6 12 6 12 5 14 23 5 14 23 5 14 23 25 26 27 25 26 27 25 26 27 6 9 6 9 1 19 1 19 2 18 2 18 4 17 4 17 3 17 3 17 3 16 3 16 4 15 4 15 7 8 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">71.3635 -167.6857 -47.9767 -0.1 -179.9767 -81.0641 40.1717 158.4371 100.8061 -137.9581 -19.6926 0.8551 -179.2627 178.9858 -1.132 -56.5888 -174.5957 63.8052 -177.24 64.7531 -56.846 63.097 -54.9099 -176.509 60.7958 -58.2664 -179.0078 -179.1005 61.8374 -58.9041 -58.7053 -177.7675 61.491 89.0755 -90.8096 -87.5552 92.5597 2.7689 -176.5788 179.405 0.0574 -3.0697 176.5699 -179.7142 -0.0746 0.7197 -179.1139 -179.9525 0.2139 -0.4623 179.4459 179.9119 -0.18 -179.6337 0.4542 2.132 -177.7801 179.6886 -0.4705 -2.0763 177.7646 -91.3486 88.7775 90.4078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="1.111001"
                                 y3="-2.546601"
                                 z3="-0.456871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="-0.005958"
                                 y3="3.386774"
                                 z3="-0.289218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a3"
                                 x3="-3.52328"
                                 y3="2.679806"
                                 z3="0.155758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a4"
                                 x3="-2.406174"
                                 y3="-3.191753"
                                 z3="0.013422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.361734"
                                 y3="-1.42161"
                                 z3="1.207298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.130996"
                                 y3="0.769723"
                                 z3="-1.64557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.293787"
                                 y3="-0.544559"
                                 z3="1.538238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.855984"
                                 y3="-0.598543"
                                 z3="-0.640146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.404138"
                                 y3="0.707096"
                                 z3="0.632633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.872405"
                                 y3="0.882321"
                                 z3="0.574968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.577272"
                                 y3="-0.438854"
                                 z3="0.175061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.180881"
                                 y3="0.352737"
                                 z3="-0.303627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.657259"
                                 y3="0.633072"
                                 z3="-0.536796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.087043"
                                 y3="-0.26849"
                                 z3="0.113279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.277378"
                                 y3="-0.96983"
                                 z3="-0.253108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.729373"
                                 y3="1.410953"
                                 z3="-0.191886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.542184"
                                 y3="-0.174283"
                                 z3="0.033182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.087999"
                                 y3="1.149112"
                                 z3="-0.023009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.634517"
                                 y3="-1.234695"
                                 z3="-0.082807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.007373"
                                 y3="-0.457306"
                                 z3="0.199917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.125278"
                                 y3="1.676993"
                                 z3="-0.166519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.230959"
                                 y3="1.224197"
                                 z3="1.569976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.161716"
                                 y3="-0.829684"
                                 z3="-0.782699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.990463"
                                 y3="0.564689"
                                 z3="1.547637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.570848"
                                 y3="-1.231296"
                                 z3="-0.106249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.496554"
                                 y3="0.064534"
                                 z3="1.075877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.38856"
                                 y3="0.445004"
                                 z3="-0.66029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.438795"
                                 y3="-1.751546"
                                 z3="1.176253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.259994"
                                 y3="-0.732362"
                                 z3="1.708695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="C11H9I4NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">717.7398800000007</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9I4NO4/c1-3(17)2-16-10(18)4-6(12)8(14)5(11(19)20)9(15)7(4)13/h3,16-17,19H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,17,15,16,19,18,13,20,1,2,4,3,9,5,6,7,8/E:(6,7)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,20.1/rA:29IIIIOO1OO1NCCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s9;s5s10;;s6s9s12;s11;s1s12;s2s12;;s3s16s17;s4s15s17;s7s8s17;s10;s10;s11;s9;s14;s14;s14;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1162744 0.0944809 0.0540169</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.65107"
                                 y3="0.537792"
                                 z3="-0.565792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.198801"
                                 y3="-0.171942"
                                 z3="0.216101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.334683"
                                 y3="-1.036946"
                                 z3="-0.227376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.722122"
                                 y3="1.388395"
                                 z3="-0.151928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.606242"
                                 y3="-0.167626"
                                 z3="0.08718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.108986"
                                 y3="1.161484"
                                 z3="0.036014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.72015"
                                 y3="-1.270029"
                                 z3="-0.039308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.093194"
                                 y3="-0.41068"
                                 z3="0.237335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.074369"
                                 y3="1.620814"
                                 z3="-0.293669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.217042"
                                 y3="1.255134"
                                 z3="1.464877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.396112"
                                 y3="-0.771759"
                                 z3="-0.852673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.997195"
                                 y3="0.515052"
                                 z3="1.479741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.746549"
                                 y3="-1.095015"
                                 z3="-0.036178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.497487"
                                 y3="0.135022"
                                 z3="1.234683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.494482"
                                 y3="0.618862"
                                 z3="-0.496736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.476134"
                                 y3="-1.798753"
                                 z3="1.006909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.419858"
                                 y3="-0.67876"
                                 z3="1.665126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="C11H9I4NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">717.7398800000007</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9I4NO4/c1-3(17)2-16-10(18)4-6(12)8(14)5(11(19)20)9(15)7(4)13/h3,16-17,19H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,17,15,16,19,18,13,20,1,2,4,3,9,5,6,7,8/E:(6,7)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,20.1/rA:29IIIIOO1OO1NCCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s9;s5s10;;s6s9s12;s11;s1s12;s2s12;;s3s16s17;s4s15s17;s7s8s17;s10;s10;s11;s9;s14;s14;s14;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.117167 0.000000 7.135205 3.695099 0.000000 3.687031 7.133285 6.093270 0.000000 3.903373 6.632619 9.026323 7.259301 0.000000 3.718337 3.680262 6.312995 6.331270 4.278130 0.000000 6.240854 6.252536 3.667359 3.650128 8.902854 7.426287 0.000000 6.349701 6.349360 3.684348 3.693754 9.545642 7.178685 2.329812 0.000000 3.699783 3.710997 6.338263 6.324360 2.924095 2.332869 7.042961 7.539140 0.000000 4.622857 4.608635 7.648988 7.649735 2.480700 2.870922 8.513176 8.984950 1.475659 0.000000 4.317028 5.974222 8.805333 7.773047 1.476277 3.398408 9.241925 9.641578 2.513154 1.550031 0.000000 3.091387 3.082569 4.470953 4.472881 4.807115 2.444353 5.037546 5.158531 2.442962 3.842841 4.600576 0.000000 3.262508 3.246149 5.684494 5.688520 3.818360 1.264929 6.544467 6.646504 1.377118 2.494500 3.270536 1.529291 0.000000 5.757164 7.071679 10.148015 9.275208 2.409623 4.624692 10.731312 11.152867 3.857601 2.544003 1.529357 6.068650 4.668719 0.000000 2.153956 4.429008 4.981390 3.141766 4.954380 3.328893 4.516289 4.631397 3.319535 4.685420 5.078111 1.419633 2.556862 6.605401 0.000000 4.438266 2.147562 3.139712 4.985943 6.013022 3.315758 4.524119 4.630377 3.331345 4.685469 5.717736 1.420883 2.554770 7.104173 2.457251 0.000000 4.465605 4.466118 3.077451 3.078186 7.208688 5.111885 2.392329 2.458733 5.125100 6.588669 7.302706 2.836598 4.364481 8.805988 2.452476 2.455256 0.000000 4.990800 3.135761 2.144983 4.428852 7.112602 4.591679 3.263332 3.342971 4.609686 6.022899 6.984208 2.459792 3.858650 8.416043 2.837361 1.417816 1.420005 0.000000 3.134029 4.988684 4.428297 2.145074 6.241497 4.602394 3.254632 3.346793 4.602144 6.023535 6.470237 2.461439 3.861415 7.998801 1.417468 2.841824 1.420017 2.463558 0.000000 5.662786 5.665778 3.231657 3.231783 8.610697 6.584400 1.394363 1.246280 6.617637 8.087055 8.785138 4.350234 5.877174 10.294785 3.838563 3.840875 1.514149 2.539549 2.538966 0.000000 5.247724 4.345636 7.693523 8.227920 3.432446 2.635943 8.976972 9.243153 2.106087 1.105351 2.184103 4.126626 2.668214 2.826137 5.148576 4.804211 6.926336 6.209151 6.480597 8.433150 0.000000 5.392029 4.941254 7.971122 8.248414 2.750728 3.893567 8.837092 9.545241 2.097226 1.104383 2.180178 4.515027 3.349986 2.742873 5.369875 5.198766 7.104893 6.486066 6.624898 8.563984 1.801821 0.000000 3.862931 6.000009 8.735601 7.430495 2.129315 2.854515 9.168723 9.312697 2.783763 2.171357 1.109419 4.395571 3.054911 2.179850 4.779304 5.599432 7.090928 6.844230 6.190194 8.566610 2.477985 3.084056 0.000000 3.841618 3.844768 6.080155 6.069949 3.136221 3.228774 6.519881 7.315444 1.021621 2.164634 3.144500 2.551304 2.074735 4.440972 3.280336 3.289341 4.857665 4.400334 4.394619 6.284377 2.946582 2.340013 3.584807 0.000000 5.920393 8.013179 10.967338 9.543467 2.658052 5.258237 11.317269 11.691638 4.672884 3.501414 2.170273 6.726748 5.376845 1.102605 7.084051 7.871581 9.399466 9.138791 8.468509 10.864767 3.818714 3.764940 2.509126 5.238959 0.000000 6.351079 7.325493 10.398860 9.730570 2.641914 5.342585 10.961927 11.589284 4.142856 2.808395 2.175355 6.510705 5.185720 1.104966 7.084467 7.457640 9.180754 8.749960 8.433670 10.651526 3.227218 2.551092 3.097593 4.522953 1.786088 0.000000 6.356128 6.968542 10.263555 9.851982 3.389577 4.574280 11.188001 11.463170 4.193326 2.794987 2.183912 6.338123 4.844582 1.104959 7.032194 7.265704 9.153289 8.637009 8.441406 10.662912 2.627183 3.072376 2.542376 4.913534 1.792492 1.797754 0.000000 2.958865 6.304068 8.384314 6.270372 0.993418 3.940827 8.039029 8.656092 2.660507 2.740792 2.020956 4.119375 3.356142 3.268762 4.077516 5.396867 6.364100 6.395248 5.326865 7.733933 3.707132 3.175674 2.314978 2.786489 3.504125 3.594432 4.149245 0.000000 7.096403 7.108268 4.186585 4.170851 9.866952 8.359081 0.996795 2.423025 8.037983 9.508965 10.226175 5.997436 7.513656 11.719632 5.437726 5.444588 3.266130 4.123394 4.116130 1.967357 9.963196 9.831068 10.134162 7.514801 12.291834 11.952851 12.178217 8.990345 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1106672 0.0927862 0.0522995</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= 217 217 217 217 217 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9045 NPrTT= 44343 LenC2= 8011 LenP2D= 25754.</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= 222 RedAO= T EigKep= 4.25D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 217 217 217 217 217 MxSgAt= 29 MxSgA2= 29.</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">-824.562842227748</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-823.992014982134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.570827245613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.532471712183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.540456730049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.888710943076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.356239230892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.901083513925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012372570849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.915066502390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013982988466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.916977019205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001910516815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.917297508819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000320489614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.917355480400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057971582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.917367001775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011521375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.917368930270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001928494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.917369814949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000884680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.917369904191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.917369915921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.917369916398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.917369916578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.917369916642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.917369916641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-824.917369917</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.903154955390e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.668983425951e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.673764171737e+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=312081677.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169124 IEndB=      169124 NGot=   939524096 MDV=   632987092</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987092 LenY=   632937367</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=  24753 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">-2.53519797e-01 1.94771122e-01 1.38853752e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">53 53 53 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010516440 -0.009368944 -0.001636886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007199835 0.012063667 -0.000886061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009586249 0.009939877 0.001154643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005469202 -0.013008846 0.000567818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003647448 -0.014317329 0.017910817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027104360 0.008329258 -0.066650055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001178069 -0.001037203 0.029127101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042248978 -0.006675574 -0.057508111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008116003 0.001072469 -0.005009379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001338276 0.007413495 -0.008390824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002337294 0.007092604 -0.003404478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010206558 0.001223217 0.000736542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019336613 -0.005928050 0.067426552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005711190 -0.002114164 -0.004969498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007775570 -0.003384608 -0.000794311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005954984 0.007899917 -0.000703544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006098592 -0.001197484 -0.003180539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010412675 0.003201476 0.001163902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008791788 -0.007335602 0.001030638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030712633 0.005007211 0.037478393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003815848 -0.004281488 0.002999454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001737853 -0.004158044 -0.003397021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002991453 0.007248702 0.000020335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007485096 -0.000237134 0.003008570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000535276 -0.002878707 -0.001806110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001373989 0.002782796 0.004954494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000812148 0.004816374 -0.004650580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009509558 -0.002870094 -0.000847051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003155592 0.000702207 -0.003744812</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067426552</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015622770</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">-824.932758392005</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932773909356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015517351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932772682958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001226399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932774229571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001546613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932774265693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932774273367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932774275766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932774275836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932774275814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932774275814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-824.932774276</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.893799736459e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.629828136926e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.654789502002e+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=312081677.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169124 IEndB=      169124 NGot=   939524096 MDV=   632987092</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987092 LenY=   632937367</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=  24753 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="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-18.835622 -18.795959 -18.761337 -18.759315 -14.053645 -10.071749 -10.032687 -10.002385 -10.001860 -10.001709 -10.000306 -9.982775 -9.977396 -9.957506 -9.947179 -9.889633 -1.044113 -0.974855 -0.965295 -0.928157 -0.868749 -0.849001 -0.766972 -0.761749 -0.712630 -0.687791 -0.681388 -0.662912 -0.658977 -0.638769 -0.631171 -0.581186 -0.561597 -0.559620 -0.534837 -0.503971 -0.495610 -0.490129 -0.466606 -0.447703 -0.437755 -0.421646 -0.408481 -0.403536 -0.390016 -0.388910 -0.387683 -0.373015 -0.366197 -0.358032 -0.355192 -0.345308 -0.342137 -0.335843 -0.327085 -0.324428 -0.305460 -0.301213 -0.286224 -0.279446 -0.272822 -0.267876 -0.261350 -0.259080 -0.246840 -0.244378 -0.243165 -0.237070 -0.232396 -0.229843 -0.218621 -0.125581 -0.104712 -0.097430 -0.093051 -0.090636 -0.087346 -0.062387 -0.038905 -0.006014 0.009068 0.023723 0.026028 0.030035 0.031783 0.033758 0.041302 0.047779 0.052650 0.054242 0.060262 0.067353 0.078723 0.080050 0.085218 0.108818 0.115819 0.118829 0.127009 0.136883 0.139228 0.151566 0.163863 0.167118 0.185298 0.186563 0.193222 0.199015 0.204861 0.208024 0.219125 0.223785 0.226861 0.249788 0.254376 0.268154 0.281833 0.285216 0.289559 0.295129 0.310987 0.325177 0.328620 0.331281 0.339964 0.345173 0.361257 0.363490 0.373543 0.375709 0.378572 0.384035 0.385934 0.392201 0.406038 0.411281 0.417033 0.426495 0.430318 0.435046 0.470274 0.471469 0.478277 0.488988 0.500818 0.517109 0.520421 0.548138 0.564314 0.597509 0.598932 0.609889 0.616987 0.631249 0.636773 0.649487 0.666564 0.717533 0.725256 0.739027 0.753213 0.765869 0.774927 0.777075 0.798362 0.805547 0.808954 0.813051 0.824757 0.836957 0.838819 0.862618 0.877006 0.884247 0.893025 0.904521 0.932954 0.951527 0.993333 1.003678 1.033619 1.042873 1.054451 1.071778 1.080354 1.092281 1.124008 1.157449 1.172058 1.183829 1.204142 1.232692 1.258772 1.296225 1.311799 1.352639 1.389021 1.434225 1.575728 1.617261 1.653468 1.713120 12.461689 13.862099 14.352664 14.507468 22.233902 22.459090 22.472091 22.509067 22.512291 22.559531 22.596245 22.627727 22.636267 22.648928 22.815639 31.450408 41.424064 41.490626 41.498551 41.542660</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">29.115993 29.116757 29.117072 29.118759 22.045764 15.956255 15.955914 15.956808 15.956216 15.956824 15.956534 15.953537 15.953277 15.960900 15.957758 15.956075 2.515284 2.453132 2.859038 2.493833 2.146604 1.501287 1.562954 1.289311 1.581611 0.680594 0.762067 1.373675 0.787597 0.874160 1.556249 1.811376 1.318285 1.593599 1.577837 1.462440 1.274821 1.480251 1.446795 1.459897 2.387664 1.217556 1.695235 1.383793 1.049241 1.230133 1.110806 2.005003 1.420680 1.473117 2.016704 1.539145 1.254793 1.089221 0.953933 1.188894 1.138887 2.293637 0.876198 1.444575 0.800487 0.792732 1.859624 0.995829 1.772216 0.781767 1.082371 0.753381 1.023258 2.002878 2.159089 1.275467 1.203361 1.620123 1.541872 2.036024 1.420282 2.009215 1.694933 0.884173 0.665923 1.007159 0.757220 0.433266 0.231553 0.593224 0.239818 0.680288 0.699638 0.354758 0.442782 0.756053 0.540843 1.273529 1.022921 1.233379 1.934023 1.376332 1.888211 1.621319 1.199036 1.747467 1.308018 1.516452 1.141712 1.522195 1.322317 1.252576 1.439588 1.414097 1.704233 1.854397 1.378131 1.383657 1.496891 1.451427 1.622181 1.437228 1.273226 1.798252 1.586330 1.422364 1.445344 1.721356 1.725289 1.571168 2.534142 2.264091 1.767838 1.975419 1.730154 2.334459 2.458865 2.584015 2.034598 1.860966 1.915547 2.196314 1.822310 2.106150 3.037792 1.534278 2.019999 2.997923 2.664987 2.558120 2.218375 1.966840 2.390673 2.553651 2.159091 2.303031 2.672844 2.390243 2.103082 2.129612 2.208317 2.006959 1.806975 2.293476 1.829761 2.265149 1.795527 2.181624 2.475139 2.547187 2.426747 1.633441 1.874402 2.602719 2.222308 2.451907 2.791028 2.763145 2.642670 2.841247 2.748138 2.829893 2.749574 2.769069 2.879261 2.659282 2.665507 2.865855 2.841347 2.624385 2.501142 2.792522 2.461341 2.872913 2.615595 2.662422 2.972153 2.096862 2.047889 2.734809 2.003553 3.310408 4.744509 5.111092 4.947962 5.092581 2.860857 2.992077 3.009614 2.994886 57.373226 57.407781 57.397168 57.387338 57.347250 57.366591 57.392847 57.382480 57.377110 57.358649 57.344608 80.072769 105.853176 105.843500 105.848416 105.842317</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.893799736459D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3799.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-24T14:49:39.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">I I I I O O O O N C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.188775 0.209902 0.220982 0.223299 -0.447668 -0.148798 -0.369692 -0.134153 -0.335631 -0.367209 -0.020046 0.547426 0.013168 -0.707090 -0.496145 -0.497643 0.675881 -0.477547 -0.481955 -0.041192 0.232355 0.230781 0.242822 0.330820 0.241526 0.224130 0.211749 0.335330 0.395821</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="66">-10.07175 -10.03269 -10.00239 -10.00186 -10.00171 -10.00031 -9.98277 -9.97740 -9.95751 -9.94718 -9.88963 -1.04411 -0.97485 -0.96530 -0.92816 -0.86875 -0.84900 -0.76697 -0.76175 -0.71263 -0.68779 -0.68139 -0.66291 -0.65898 -0.63877 -0.63117 -0.58119 -0.56160 -0.55962 -0.53484 -0.50397 -0.49561 -0.49013 -0.46661 -0.44770 -0.43776 -0.42165 -0.40848 -0.40354 -0.39002 -0.38891 -0.38768 -0.37301 -0.36620 -0.35803 -0.35519 -0.34531 -0.34214 -0.33584 -0.32709 -0.32443 -0.30546 -0.30121 -0.28622 -0.27945 -0.27282 -0.26788 -0.26135 -0.25908 -0.24684 -0.24438 -0.24317 -0.23707 -0.23240 -0.22984 -0.21862</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.12558 -0.10471 -0.09743 -0.09305 -0.09064 -0.08735 -0.06239 -0.03891 -0.00601 0.00907 0.02372 0.02603 0.03004 0.03178 0.03376 0.04130 0.04778 0.05265 0.05424 0.06026 0.06735 0.07872 0.08005 0.08522 0.10882 0.11582 0.11883 0.12701 0.13688 0.13923 0.15157 0.16386 0.16712 0.18530 0.18656 0.19322 0.19901 0.20486 0.20802 0.21912 0.22378 0.22686 0.24979 0.25438 0.26815 0.28183 0.28522 0.28956 0.29513 0.31099 0.32518 0.32862 0.33128 0.33996 0.34517 0.36126 0.36349 0.37354 0.37571 0.37857 0.38404 0.38593 0.39220 0.40604 0.41128 0.41703 0.42649 0.43032 0.43505 0.47027 0.47147 0.47828 0.48899 0.50082 0.51711 0.52042 0.54814 0.56431 0.59751 0.59893 0.60989 0.61699 0.63125 0.63677 0.64949 0.66656 0.71753 0.72526 0.73903 0.75321 0.76587 0.77493 0.77707 0.79836 0.80555 0.80895 0.81305 0.82476 0.83696 0.83882 0.86262 0.87701 0.88425 0.89302 0.90452 0.93295 0.95153 0.99333 1.00368 1.03362 1.04287 1.05445 1.07178 1.08035 1.09228 1.12401 1.15745 1.17206 1.18383 1.20414 1.23269 1.25877 1.29622 1.31180 1.35264 1.38902 1.43422 1.57573 1.61726 1.65347 1.71312 12.46169 13.86210 14.35266 14.50747 22.23390 22.45909 22.47209 22.50907 22.51229 22.55953 22.59624 22.62773 22.63627 22.64893 22.81564 31.45041 41.42406 41.49063 41.49855 41.54266</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <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">19  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">20  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  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="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="222">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">1.03958 0.96922 0.90779 0.85509 1.05746 0.59898 0.50901 0.83393 0.00363 0.01835 0.02284 1.03908 0.96755 1.02218 0.73612 1.06127 0.73582 0.35162 0.83408 0.01381 0.01230 0.02412 1.03929 0.96865 0.90217 0.85845 1.06003 0.57690 0.50971 0.83021 0.00687 0.01308 0.02185 1.03952 0.96904 1.01807 0.73844 1.06369 0.72928 0.35117 0.83455 0.01180 0.00750 0.02162 1.13237 0.85946 0.94462 0.92591 1.09150 1.15649 1.18304 0.31239 0.40697 0.44417 1.13255 0.85913 0.97710 0.86888 1.25975 1.03794 1.06919 0.39494 0.36212 0.22926 1.13239 0.85935 0.95786 0.88545 1.08869 1.25505 1.09555 0.29501 0.49067 0.30493 1.13258 0.85909 0.98209 0.86206 1.18412 1.01448 1.16360 0.31055 0.34741 0.30726 1.15919 0.83115 0.82871 0.68982 0.96986 1.15754 0.97625 0.11950 0.47793 0.11390 1.17434 0.81422 0.73733 0.61712 0.74710 0.91932 0.96877 0.02060 0.12085 0.23534 1.17448 0.81416 0.74708 0.52517 0.89751 0.78649 0.84831 0.06805 0.05978 0.10178 1.17436 0.81382 0.75604 0.38978 0.90841 0.88842 0.79828 0.06809 -0.46652 0.16274 1.17449 0.81392 0.78020 0.31132 0.88732 0.75537 0.85488 0.12043 0.21173 0.06302 1.17422 0.81431 0.72632 0.68603 0.86125 0.92997 0.92802 0.12156 0.22376 0.22203 1.17451 0.81381 0.73440 0.76784 0.86097 0.84235 0.82099 0.10102 0.07010 0.27314 1.17451 0.81383 0.73422 0.76796 0.89330 0.81499 0.81687 0.09761 0.07586 0.27352 1.17434 0.81390 0.76019 0.35634 0.88580 0.89592 0.82256 0.01423 -0.50186 0.15148 1.17451 0.81384 0.73621 0.75512 0.86580 0.84449 0.81517 0.10806 0.06860 0.27138 1.17451 0.81385 0.73634 0.74756 0.89432 0.81476 0.81733 0.11488 0.07000 0.27201 1.17462 0.81380 0.80066 0.30693 0.90918 0.72968 0.80090 0.16174 0.23982 0.08244 0.50799 0.25137 0.51179 0.26371 0.51581 0.24724 0.49217 0.17082 0.50832 0.25083 0.50814 0.27068 0.50826 0.28397 0.48581 0.17887 0.47005 0.13407</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">I I I I O O O O N C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.184141 0.202058 0.212774 0.215308 -0.456941 -0.190853 -0.364947 -0.163255 -0.323853 -0.354987 -0.022807 0.506605 0.027318 -0.687464 -0.459139 -0.462663 0.627110 -0.453179 -0.455559 -0.019777 0.240648 0.224503 0.236956 0.337015 0.240847 0.221176 0.207769 0.335320 0.395877</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">-1.64328956e-01 3.00403705e-01 1.44021992e+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">-0.4177 0.7635 3.6607</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7627</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-165.8610 -161.2196 -183.8414</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.9328 -10.4341 4.0417</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.4463 9.0877 -13.5340 6.9328 -10.4341 4.0417</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">115.5940 -3.5429 16.4904 28.4490 36.5640 51.0640 45.7344 -0.4020 -3.0005 27.6272</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8886.3653 -4566.4991 -636.6026 360.3670 -526.3863 203.8772 4.7361 80.3159 16.7216 -2253.0118 -1725.7694 -971.3307 47.4023 -26.7240 83.1771</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">-824.9327743</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.079E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.613E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.3057108,6.756515,-10.0622258,5.1543907,-7.7574803,3.0048863</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H9I4N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.164329 0.3004037 1.4402199</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="1.05416214"
                        y3="-2.66769275"
                        z3="-0.45387129">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013610 -0.000039754 -0.000014194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000010398 -0.000003469 0.000015660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010063 0.000020768 0.000022654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000197 -0.000025935 -0.000007786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000020463 -0.000007084 -0.000007399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002792 0.000009516 -0.000026108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000017305 0.000004379 0.000029726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000011815 0.000004847 -0.000011693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000027378 0.000041073 0.000017297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006835 -0.000021211 0.000006661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006109 0.000027753 -0.000006103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000031411 0.000014849 0.000009687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016730 0.000011415 0.000022846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000058421 0.000002940 -0.000016521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011223 -0.000008513 0.000007848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000012394 0.000004539 -0.000009759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000021839 -0.000008216 0.000004218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000279 0.000009225 -0.000003038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015399 0.000007268 0.000008658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006784 -0.000014844 0.000011920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002159 -0.000000629 -0.000013594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001692 -0.000009839 -0.000001491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000847 -0.000000828 -0.000003100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000028951 -0.000005718 -0.000008951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004177 0.000012811 -0.000014074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009003 -0.000008431 -0.000010554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004747 0.000012270 -0.000004419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000029937 -0.000024623 0.000007711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000296 -0.000004559 -0.000006100</array>
                     </property>
                  </atom>
                  <atom elementType="I"
                        id="a2"
                        x3="0.09687922"
                        y3="3.37088866"
                        z3="-0.25670214"/>
                  <atom elementType="I"
                        id="a3"
                        x3="-3.51379259"
                        y3="2.76859721"
                        z3="0.24733411"/>
                  <atom elementType="I"
                        id="a4"
                        x3="-2.55105433"
                        y3="-3.24518978"
                        z3="0.05907364"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.40206693"
                        y3="-1.47216957"
                        z3="1.15814061"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.09381391"
                        y3="0.66096814"
                        z3="-1.74428696"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.43935688"
                        y3="-0.51879506"
                        z3="1.58371204"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.91152305"
                        y3="-0.50671105"
                        z3="-0.6977206"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.43718052"
                        y3="0.60987132"
                        z3="0.56260872"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.88945834"
                        y3="0.86032149"
                        z3="0.48688179"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.69158248"
                        y3="-0.4248146"
                        z3="0.15882907"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.16847909"
                        y3="0.28928008"
                        z3="-0.28490507"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.65107005"
                        y3="0.53779193"
                        z3="-0.56579206"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.1988008"
                        y3="-0.17194183"
                        z3="0.21610078"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.33468339"
                        y3="-1.03694595"
                        z3="-0.22737634"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.72212247"
                        y3="1.38839535"
                        z3="-0.15192831"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.60624193"
                        y3="-0.16762639"
                        z3="0.08717996"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.1089859"
                        y3="1.16148358"
                        z3="0.03601441"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.72015044"
                        y3="-1.27002879"
                        z3="-0.0393076"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.09319386"
                        y3="-0.41067951"
                        z3="0.2373352"/>
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                        id="a21"
                        x3="4.07436935"
                        y3="1.62081431"
                        z3="-0.29366897"/>
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                        id="a22"
                        x3="4.21704215"
                        y3="1.25513395"
                        z3="1.46487657"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.39611195"
                        y3="-0.771759"
                        z3="-0.85267341"/>
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                        id="a24"
                        x3="1.9971953"
                        y3="0.5150519"
                        z3="1.47974054"/>
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                        id="a25"
                        x3="6.74654916"
                        y3="-1.09501538"
                        z3="-0.03617779"/>
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                        id="a26"
                        x3="6.49748703"
                        y3="0.13502166"
                        z3="1.2346829"/>
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                        id="a27"
                        x3="6.49448182"
                        y3="0.61886229"
                        z3="-0.49673561"/>
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                        id="a28"
                        x3="3.47613395"
                        y3="-1.79875295"
                        z3="1.00690904"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.41985834"
                        y3="-0.67876025"
                        z3="1.66512577"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">717.7398800000007</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H9I4NO4/c1-3(17)2-16-10(18)4-6(12)8(14)5(11(19)20)9(15)7(4)13/h3,16-17,19H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,17,15,16,19,18,13,20,1,2,4,3,9,5,6,7,8/E:(6,7)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,20.1/rA:29IIIIOO1OO1NCCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s9;s5s10;;s6s9s12;s11;s1s12;s2s12;;s3s16s17;s4s15s17;s7s8s17;s10;s10;s11;s9;s14;s14;s14;s5;s7;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214998</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H9I4NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="1.05416"
                        y3="-2.66769"
                        z3="-0.45387"/>
                  <atom elementType="I"
                        id="a2"
                        x3="0.09688"
                        y3="3.37089"
                        z3="-0.2567"/>
                  <atom elementType="I"
                        id="a3"
                        x3="-3.51379"
                        y3="2.7686"
                        z3="0.24733"/>
                  <atom elementType="I"
                        id="a4"
                        x3="-2.55105"
                        y3="-3.24519"
                        z3="0.05907"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.40207"
                        y3="-1.47217"
                        z3="1.15814"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.09381"
                        y3="0.66097"
                        z3="-1.74429"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.43936"
                        y3="-0.5188"
                        z3="1.58371"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.91152"
                        y3="-0.50671"
                        z3="-0.69772"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.43718"
                        y3="0.60987"
                        z3="0.56261"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.88946"
                        y3="0.86032"
                        z3="0.48688"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.69158"
                        y3="-0.42482"
                        z3="0.15883"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.16848"
                        y3="0.28928"
                        z3="-0.28491"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.65107"
                        y3="0.53779"
                        z3="-0.56579"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.1988"
                        y3="-0.17194"
                        z3="0.2161"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.33468"
                        y3="-1.03695"
                        z3="-0.22738"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.72212"
                        y3="1.3884"
                        z3="-0.15193"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.60624"
                        y3="-0.16763"
                        z3="0.08718"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.10899"
                        y3="1.16148"
                        z3="0.03601"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.72015"
                        y3="-1.27003"
                        z3="-0.03931"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.09319"
                        y3="-0.41068"
                        z3="0.23734"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.07437"
                        y3="1.62081"
                        z3="-0.29367"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.21704"
                        y3="1.25513"
                        z3="1.46488"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.39611"
                        y3="-0.77176"
                        z3="-0.85267"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.9972"
                        y3="0.51505"
                        z3="1.47974"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.74655"
                        y3="-1.09502"
                        z3="-0.03618"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.49749"
                        y3="0.13502"
                        z3="1.23468"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.49448"
                        y3="0.61886"
                        z3="-0.49674"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.47613"
                        y3="-1.79875"
                        z3="1.00691"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.41986"
                        y3="-0.67876"
                        z3="1.66513"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="C11H9I4NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">717.7398800000007</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/C11H9I4NO4/c1-3(17)2-16-10(18)4-6(12)8(14)5(11(19)20)9(15)7(4)13/h3,16-17,19H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,17,15,16,19,18,13,20,1,2,4,3,9,5,6,7,8/E:(6,7)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,20.1/rA:29IIIIOO1OO1NCCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s9;s5s10;;s6s9s12;s11;s1s12;s2s12;;s3s16s17;s4s15s17;s7s8s17;s10;s10;s11;s9;s14;s14;s14;s5;s7;/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-16212.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=000214998-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000214998</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">127 127 127 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">126.9004000 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">5 5 5 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000393 0.000089 0.079439 0.024087</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.547710e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1360.7258492262</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="1.054162"
                                 y3="-2.667693"
                                 z3="-0.453871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="0.096879"
                                 y3="3.370889"
                                 z3="-0.256702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a3"
                                 x3="-3.513793"
                                 y3="2.768597"
                                 z3="0.247334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a4"
                                 x3="-2.551054"
                                 y3="-3.24519"
                                 z3="0.059074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.402067"
                                 y3="-1.47217"
                                 z3="1.158141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.093814"
                                 y3="0.660968"
                                 z3="-1.744287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.439357"
                                 y3="-0.518795"
                                 z3="1.583712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.911523"
                                 y3="-0.506711"
                                 z3="-0.697721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.437181"
                                 y3="0.609871"
                                 z3="0.562609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.889458"
                                 y3="0.860321"
                                 z3="0.486882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.691582"
                                 y3="-0.424815"
                                 z3="0.158829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.168479"
                                 y3="0.28928"
                                 z3="-0.284905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.65107"
                                 y3="0.537792"
                                 z3="-0.565792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.198801"
                                 y3="-0.171942"
                                 z3="0.216101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.334683"
                                 y3="-1.036946"
                                 z3="-0.227376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.722122"
                                 y3="1.388395"
                                 z3="-0.151928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.606242"
                                 y3="-0.167626"
                                 z3="0.08718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.108986"
                                 y3="1.161484"
                                 z3="0.036014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.72015"
                                 y3="-1.270029"
                                 z3="-0.039308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.093194"
                                 y3="-0.41068"
                                 z3="0.237335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.074369"
                                 y3="1.620814"
                                 z3="-0.293669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.217042"
                                 y3="1.255134"
                                 z3="1.464877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.396112"
                                 y3="-0.771759"
                                 z3="-0.852673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.997195"
                                 y3="0.515052"
                                 z3="1.479741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.746549"
                                 y3="-1.095015"
                                 z3="-0.036178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.497487"
                                 y3="0.135022"
                                 z3="1.234683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.494482"
                                 y3="0.618862"
                                 z3="-0.496736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.476134"
                                 y3="-1.798753"
                                 z3="1.006909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.419858"
                                 y3="-0.67876"
                                 z3="1.665126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="C11H9I4NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">717.7398800000007</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9I4NO4/c1-3(17)2-16-10(18)4-6(12)8(14)5(11(19)20)9(15)7(4)13/h3,16-17,19H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,17,15,16,19,18,13,20,1,2,4,3,9,5,6,7,8/E:(6,7)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,20.1/rA:29IIIIOO1OO1NCCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s9;s5s10;;s6s9s12;s11;s1s12;s2s12;;s3s16s17;s4s15s17;s7s8s17;s10;s10;s11;s9;s14;s14;s14;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.117168 0.000000 7.135205 3.695099 0.000000 3.687031 7.133286 6.093270 0.000000 3.903374 6.632620 9.026323 7.259300 0.000000 3.718338 3.680262 6.312995 6.331270 4.278130 0.000000 6.240854 6.252536 3.667359 3.650129 8.902854 7.426287 0.000000 6.349701 6.349360 3.684348 3.693754 9.545643 7.178685 2.329812 0.000000 3.699784 3.710998 6.338264 6.324360 2.924095 2.332870 7.042962 7.539140 0.000000 4.622857 4.608636 7.648989 7.649734 2.480700 2.870922 8.513175 8.984950 1.475659 0.000000 4.317028 5.974222 8.805333 7.773046 1.476278 3.398408 9.241925 9.641577 2.513153 1.550031 0.000000 3.091387 3.082570 4.470953 4.472880 4.807115 2.444353 5.037546 5.158531 2.442963 3.842841 4.600575 0.000000 3.262508 3.246149 5.684494 5.688520 3.818360 1.264929 6.544467 6.646504 1.377118 2.494500 3.270535 1.529291 0.000000 5.757165 7.071679 10.148016 9.275207 2.409623 4.624692 10.731313 11.152867 3.857601 2.544004 1.529357 6.068650 4.668719 0.000000 2.153956 4.429008 4.981390 3.141766 4.954380 3.328893 4.516289 4.631397 3.319535 4.685419 5.078110 1.419633 2.556861 6.605401 0.000000 4.438266 2.147562 3.139713 4.985943 6.013021 3.315758 4.524119 4.630378 3.331345 4.685468 5.717735 1.420882 2.554770 7.104173 2.457251 0.000000 4.465605 4.466118 3.077451 3.078187 7.208688 5.111885 2.392329 2.458733 5.125100 6.588669 7.302706 2.836598 4.364481 8.805988 2.452477 2.455256 0.000000 4.990800 3.135760 2.144983 4.428852 7.112602 4.591679 3.263332 3.342971 4.609687 6.022899 6.984207 2.459792 3.858650 8.416043 2.837361 1.417816 1.420005 0.000000 3.134028 4.988685 4.428298 2.145074 6.241497 4.602393 3.254633 3.346793 4.602144 6.023535 6.470236 2.461439 3.861415 7.998801 1.417468 2.841824 1.420018 2.463559 0.000000 5.662786 5.665779 3.231657 3.231783 8.610697 6.584400 1.394363 1.246280 6.617637 8.087054 8.785138 4.350234 5.877175 10.294785 3.838564 3.840875 1.514149 2.539549 2.538966 0.000000 5.247724 4.345636 7.693523 8.227919 3.432446 2.635943 8.976971 9.243153 2.106087 1.105351 2.184103 4.126625 2.668214 2.826137 5.148575 4.804210 6.926336 6.209151 6.480596 8.433150 0.000000 5.392029 4.941255 7.971122 8.248413 2.750729 3.893567 8.837092 9.545241 2.097226 1.104383 2.180178 4.515028 3.349986 2.742874 5.369874 5.198765 7.104893 6.486066 6.624898 8.563984 1.801822 0.000000 3.862931 6.000010 8.735601 7.430495 2.129315 2.854515 9.168723 9.312697 2.783763 2.171357 1.109418 4.395571 3.054911 2.179850 4.779303 5.599431 7.090928 6.844231 6.190194 8.566610 2.477985 3.084056 0.000000 3.841618 3.844768 6.080155 6.069949 3.136222 3.228774 6.519881 7.315444 1.021621 2.164634 3.144500 2.551304 2.074735 4.440973 3.280336 3.289340 4.857665 4.400335 4.394619 6.284377 2.946582 2.340013 3.584807 0.000000 5.920393 8.013179 10.967338 9.543466 2.658052 5.258237 11.317268 11.691637 4.672883 3.501414 2.170273 6.726748 5.376844 1.102604 7.084051 7.871580 9.399466 9.138791 8.468508 10.864767 3.818714 3.764940 2.509126 5.238959 0.000000 6.351080 7.325493 10.398861 9.730570 2.641914 5.342585 10.961928 11.589285 4.142855 2.808395 2.175356 6.510705 5.185720 1.104966 7.084467 7.457640 9.180754 8.749961 8.433669 10.651527 3.227218 2.551092 3.097593 4.522953 1.786088 0.000000 6.356128 6.968543 10.263555 9.851982 3.389577 4.574280 11.188001 11.463170 4.193326 2.794988 2.183913 6.338124 4.844583 1.104959 7.032194 7.265703 9.153289 8.637009 8.441406 10.662912 2.627183 3.072377 2.542376 4.913535 1.792492 1.797755 0.000000 2.958865 6.304068 8.384314 6.270372 0.993418 3.940827 8.039029 8.656092 2.660507 2.740792 2.020955 4.119375 3.356142 3.268762 4.077516 5.396867 6.364100 6.395249 5.326865 7.733933 3.707132 3.175674 2.314978 2.786490 3.504125 3.594432 4.149245 0.000000 7.096403 7.108268 4.186584 4.170852 9.866952 8.359081 0.996794 2.423025 8.037983 9.508964 10.226174 5.997436 7.513655 11.719632 5.437726 5.444588 3.266130 4.123394 4.116131 1.967356 9.963196 9.831067 10.134161 7.514801 12.291833 11.952850 12.178217 8.990345 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H9I4NO4</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="-2.565264"
                                 y3="1.873589"
                                 z3="-0.34637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="0.560067"
                                 y3="-3.383522"
                                 z3="-0.224572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a3"
                                 x3="3.708184"
                                 y3="-1.487606"
                                 z3="0.160942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a4"
                                 x3="0.587245"
                                 y3="3.744501"
                                 z3="0.048057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.178069"
                                 y3="-0.46402"
                                 z3="1.369777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.345858"
                                 y3="-1.611341"
                                 z3="-1.624323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.39963"
                                 y3="1.917119"
                                 z3="1.488407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.764708"
                                 y3="2.066666"
                                 z3="-0.807759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.604854"
                                 y3="-1.676923"
                                 z3="0.693198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.86372"
                                 y3="-2.446357"
                                 z3="0.665008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.094361"
                                 y3="-1.550186"
                                 z3="0.373467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.645179"
                                 y3="-0.546339"
                                 z3="-0.228498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.939918"
                                 y3="-1.326386"
                                 z3="-0.460682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.398818"
                                 y3="-2.341368"
                                 z3="0.480044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.665588"
                                 y3="0.872272"
                                 z3="-0.178678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.59229"
                                 y3="-1.238129"
                                 z3="-0.1336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.775752"
                                 y3="0.905017"
                                 z3="0.052472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.802928"
                                 y3="-0.514056"
                                 z3="0.00879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.541479"
                                 y3="1.601566"
                                 z3="-0.036071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.072094"
                                 y3="1.680824"
                                 z3="0.153816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.781311"
                                 y3="-3.226012"
                                 z3="-0.114188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.98879"
                                 y3="-2.928404"
                                 z3="1.650732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.982586"
                                 y3="-1.124681"
                                 z3="-0.644993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.199929"
                                 y3="-1.420893"
                                 z3="1.595525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-7.256948"
                                 y3="-1.687291"
                                 z3="0.253037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.528099"
                                 y3="-2.730864"
                                 z3="1.505972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.405779"
                                 y3="-3.189689"
                                 z3="-0.227937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.443885"
                                 y3="0.180469"
                                 z3="1.189539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.253953"
                                 y3="2.4283"
                                 z3="1.537643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="C11H9I4NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">717.7398800000007</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9I4NO4/c1-3(17)2-16-10(18)4-6(12)8(14)5(11(19)20)9(15)7(4)13/h3,16-17,19H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,17,15,16,19,18,13,20,1,2,4,3,9,5,6,7,8/E:(6,7)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,20.1/rA:29IIIIOO1OO1NCCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;s9;s5s10;;s6s9s12;s11;s1s12;s2s12;;s3s16s17;s4s15s17;s7s8s17;s10;s10;s11;s9;s14;s14;s14;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1106672 0.0927862 0.0522995</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= 9045 NPrTT= 44343 LenC2= 8011 LenP2D= 25754.</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= 222 RedAO= T EigKep= 4.25D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 217 217 217 217 217 MxSgAt= 29 MxSgA2= 29.</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">-824.581941957027</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-823.423851408598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.158090548429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.272171571049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.848320162451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.845167812375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.572996241327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.906577015949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061409203574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.918950143863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012373127914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.930735192548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011785048685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932443705924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001708513376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932681996511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000238290587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932717434931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035438420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932719063136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001628205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932720821835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001758699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932720911270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932720938338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932720939447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932720939594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932720939623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.932720939644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-824.932720940</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.893800440993e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.629827941741e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.654789327476e+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=312082033.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169480 IEndB=      169480 NGot=   939524096 MDV=   632986736</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986736 LenY=   632937011</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=  24753 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523580 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=311921537.</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= 24753 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.19D-14 1.11D-09 XBig12= 6.48D+02 9.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.19D-14 1.11D-09 XBig12= 1.81D+02 2.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.19D-14 1.11D-09 XBig12= 1.40D+00 2.62D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.19D-14 1.11D-09 XBig12= 2.45D-03 5.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.19D-14 1.11D-09 XBig12= 1.00D-06 1.02D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 1.19D-14 1.11D-09 XBig12= 2.42D-10 1.44D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.19D-14 1.11D-09 XBig12= 5.19D-14 2.82D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.19D-14 1.11D-09 XBig12= 2.67D-16 1.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 452 with 90 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 252.86 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">320.138 -6.142 315.336 7.105 2.500 123.113</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">521.590 -41.197 577.066 16.564 8.112 252.667</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">PT2520.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-24T15:00:16.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.83563 -18.79597 -18.76134 -18.75931 -14.05366 -10.07175 -10.03269 -10.00238 -10.00185 -10.00171 -10.00031 -9.98277 -9.97739 -9.95751 -9.94718 -9.88964 -1.04412 -0.97486 -0.96530 -0.92815 -0.86875 -0.84900 -0.76697 -0.76175 -0.71263 -0.68779 -0.68139 -0.66291 -0.65898 -0.63877 -0.63117 -0.58119 -0.56160 -0.55962 -0.53484 -0.50397 -0.49561 -0.49013 -0.46660 -0.44770 -0.43776 -0.42165 -0.40848 -0.40354 -0.39001 -0.38891 -0.38768 -0.37302 -0.36620 -0.35803 -0.35519 -0.34531 -0.34214 -0.33584 -0.32708 -0.32443 -0.30546 -0.30122 -0.28622 -0.27944 -0.27281 -0.26787 -0.26135 -0.25908 -0.24684 -0.24438 -0.24317 -0.23707 -0.23239 -0.22985 -0.21862</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.12558 -0.10471 -0.09743 -0.09305 -0.09064 -0.08735 -0.06239 -0.03890 -0.00604 0.00906 0.02372 0.02600 0.03000 0.03176 0.03375 0.04133 0.04780 0.05265 0.05425 0.06026 0.06737 0.07873 0.08005 0.08521 0.10881 0.11582 0.11882 0.12701 0.13689 0.13924 0.15157 0.16388 0.16713 0.18529 0.18657 0.19323 0.19903 0.20488 0.20804 0.21912 0.22381 0.22688 0.24981 0.25438 0.26821 0.28184 0.28522 0.28957 0.29514 0.31099 0.32516 0.32861 0.33128 0.33996 0.34517 0.36125 0.36348 0.37357 0.37573 0.37857 0.38405 0.38594 0.39221 0.40603 0.41128 0.41706 0.42653 0.43037 0.43506 0.47030 0.47145 0.47829 0.48901 0.50084 0.51711 0.52040 0.54812 0.56434 0.59752 0.59895 0.60991 0.61700 0.63125 0.63677 0.64951 0.66658 0.71758 0.72530 0.73904 0.75328 0.76589 0.77494 0.77709 0.79838 0.80556 0.80897 0.81309 0.82479 0.83697 0.83884 0.86262 0.87701 0.88426 0.89306 0.90453 0.93295 0.95154 0.99334 1.00370 1.03364 1.04288 1.05446 1.07179 1.08035 1.09228 1.12402 1.15744 1.17207 1.18383 1.20418 1.23270 1.25878 1.29620 1.31179 1.35260 1.38906 1.43422 1.57573 1.61726 1.65347 1.71312 12.46171 13.86211 14.35266 14.50746 22.23390 22.45909 22.47209 22.50907 22.51229 22.55953 22.59624 22.62773 22.63626 22.64893 22.81564 31.45040 41.42406 41.49062 41.49856 41.54265</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">I I I I O O O O N C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">0.184114 0.202051 0.212751 0.215238 -0.456889 -0.190826 -0.364969 -0.163303 -0.323799 -0.355109 -0.022860 0.506463 0.027320 -0.687525 -0.458888 -0.462861 0.627057 -0.453108 -0.455461 -0.019643 0.240692 0.224537 0.236987 0.337022 0.240864 0.221197 0.207782 0.335294 0.395873</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">I I I I O O O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.184114 0.202051 0.212751 0.215238 -0.121595 -0.190826 0.030904 -0.163303 0.013223 0.110119 0.214127 0.506463 0.027320 -0.017683 -0.458888 -0.462861 0.627057 -0.453108 -0.455461 -0.019643</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">3.12626243e-01 -2.09817308e-01 1.43151297e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.20137912e+02 -6.14192573e+00 3.15335848e+02 7.10536198e+00 2.50011564e+00 1.23113051e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.8251 -0.0003 -0.0003 -0.0001 0.5008 1.5101 18.6487 21.1589 33.2856</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">18.6413 21.1572 33.2709 40.8680 43.1862 62.8900 72.9765 76.5987 96.0326 100.6139 102.5371 108.0813 122.3997 133.2159 148.6031 154.4047 158.0232 198.4156 200.2138 235.3428 251.1044 275.0953 291.0994 319.0010 340.4201 372.2953 408.4639 427.6182 441.0494 462.4982 501.2045 532.8305 550.8181 572.4148 602.0274 635.7006 676.4992 689.5650 710.6063 736.7743 745.2557 758.3307 815.4208 841.1610 898.3900 932.9962 982.5777 1021.6290 1046.1085 1067.1630 1100.4963 1137.8076 1157.1778 1228.2766 1242.4861 1258.3786 1259.1898 1279.1873 1302.7998 1312.5102 1341.6852 1352.7408 1378.7908 1394.6541 1429.0369 1459.6946 1467.0952 1474.5682 1482.1294 1510.7454 1609.8439 1651.5593 2985.0269 2991.7781 3012.8014 3082.8176 3091.8229 3103.8460 3503.3293 3508.0475 3551.9241</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">8.9629 34.4702 5.0193 8.1722 7.7579 3.8445 10.0400 5.8511 8.5101 30.9696 27.3093 74.7502 11.3838 9.5553 102.9734 19.6103 10.3898 1.0584 9.7353 8.7096 4.9603 3.3846 11.6027 5.1675 1.3438 2.6255 6.2805 6.3634 2.6417 4.8549 10.5752 3.6460 11.0737 1.3037 1.3181 5.0477 10.3985 6.8515 10.1925 11.2797 9.2699 4.9922 3.2935 4.1906 2.2378 1.8239 5.2523 4.2021 2.3456 3.5050 1.9999 2.2179 4.1446 2.2699 1.2090 11.3787 1.3757 2.4849 11.4065 1.2491 1.2271 6.4787 1.3482 1.3976 1.1363 1.0567 11.7703 1.4270 1.2589 10.9699 8.1876 10.2113 1.0852 1.0363 1.0588 1.1039 1.1011 1.0995 1.0640 1.0658 1.0787</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0018 0.0091 0.0033 0.0080 0.0085 0.0090 0.0315 0.0202 0.0462 0.1847 0.1692 0.5145 0.1005 0.0999 1.3398 0.2755 0.1529 0.0246 0.2299 0.2842 0.1843 0.1509 0.5793 0.3098 0.0918 0.2144 0.6174 0.6856 0.3028 0.6119 1.5652 0.6099 1.9795 0.2517 0.2815 1.2019 2.8039 1.9195 3.0324 3.6076 3.0334 1.6915 1.2902 1.7470 1.0642 0.9355 2.9877 2.5840 1.5123 2.3518 1.4271 1.6917 3.2699 2.0176 1.0997 10.6161 1.2852 2.3956 11.4067 1.2678 1.3014 6.9851 1.5101 1.6017 1.3672 1.3265 14.9263 1.8282 1.6293 14.7515 12.5019 16.4104 5.6969 5.4653 5.6622 6.1810 6.2014 6.2411 7.6937 7.7281 8.0181</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.2585 0.0690 0.8788 0.2017 1.1243 0.6194 2.2106 4.2759 1.9526 1.0711 0.9032 0.4067 5.2236 0.1241 0.0285 1.1788 3.2924 1.1245 1.2652 0.3971 6.0200 1.1057 0.7914 19.3822 101.8581 23.9501 4.0958 8.3012 13.2586 17.1012 25.9796 28.6203 1.1516 11.1190 128.6165 12.4606 4.2042 14.0564 0.0838 1.2847 5.3591 1.8812 13.6102 2.8476 12.1641 0.3265 36.6414 139.9430 78.5839 257.7232 7.5757 25.4873 29.1873 117.8650 70.8092 222.8180 33.7207 8.3269 0.8973 9.9477 11.1899 38.1125 2.6020 33.8149 24.8180 11.7753 0.5304 149.9536 70.2919 7.9864 161.5269 227.6196 16.5050 19.5103 32.9975 0.4806 40.4019 22.1568 49.3876 46.0052 32.2967</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">53 53 53 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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