<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000187986</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-6.18428"
                        y3="0.13025"
                        z3="-0.56946"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.41135"
                        y3="-2.41238"
                        z3="0.59652"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.6251"
                        y3="2.21243"
                        z3="0.09859"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.23786"
                        y3="0.62792"
                        z3="0.73807"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.08849"
                        y3="-0.10165"
                        z3="0.28106"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.32725"
                        y3="-0.86186"
                        z3="0.65771"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.13456"
                        y3="-1.37755"
                        z3="-0.54395"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.45359"
                        y3="-0.61129"
                        z3="-0.6922"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.45105"
                        y3="1.42273"
                        z3="0.42131"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.19895"
                        y3="0.89598"
                        z3="-0.81084"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.84968"
                        y3="-1.29586"
                        z3="0.52588"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.95716"
                        y3="1.07192"
                        z3="0.30891"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.33991"
                        y3="-0.0446"
                        z3="0.09388"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.0571"
                        y3="-1.22918"
                        z3="-0.16007"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.01366"
                        y3="1.18958"
                        z3="0.15984"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.43994"
                        y3="-1.17348"
                        z3="-0.34661"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.39572"
                        y3="1.23387"
                        z3="-0.03151"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.09516"
                        y3="0.05454"
                        z3="-0.28232"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.75873"
                        y3="-1.24005"
                        z3="1.62043"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.54446"
                        y3="-1.28394"
                        z3="-1.47891"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.32583"
                        y3="-2.46267"
                        z3="-0.41869"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.99678"
                        y3="-0.97534"
                        z3="-1.58637"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.11637"
                        y3="-0.81946"
                        z3="0.17073"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.1038"
                        y3="1.37876"
                        z3="1.3245"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.15356"
                        y3="2.48924"
                        z3="0.28247"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.15677"
                        y3="1.43991"
                        z3="-0.92339"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.62125"
                        y3="1.11368"
                        z3="-1.73128"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.55028"
                        y3="-2.19809"
                        z3="-0.20388"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.46927"
                        y3="2.12104"
                        z3="0.35044"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.99259"
                        y3="-2.09569"
                        z3="-0.5410"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.91389"
                        y3="2.19455"
                        z3="0.01834"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C 13 H 13 I 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">343.0557699999998</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/C13H13IN2O2/c14-9-4-6-10(7-5-9)16-12(17)11-3-1-2-8-15(11)13(16)18/h4-7,11H,1-3,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,7,16,17,14,15,9,18,13,6,11,12,1,4,5,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:31IO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s8s9;s2s5s6;s3s4s5;s5;s13;s13;s14;s15;s1s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/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-8729.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=000187986.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">000187986</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">127 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">126.9004000 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">5 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">18 11 12 6 9 12 11 12 13 7 11 19 8 20 21 10 22 23 10 24 25 26 27 14 15 16 28 17 29 18 30 18 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">2.1101 1.2016 1.2063 1.4946 1.4845 1.4218 1.4372 1.4603 1.4417 1.5368 1.5456 1.1207 1.5326 1.1096 1.109 1.5332 1.1078 1.1078 1.5346 1.1152 1.1159 1.1072 1.1083 1.4079 1.4077 1.3965 1.0943 1.3959 1.0956 1.3934 1.0926 1.3939 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 6 9 11 11 12 4 4 4 7 7 11 6 6 6 8 8 20 7 7 7 10 10 22 4 4 4 10 10 24 8 8 8 9 9 26 2 2 5 3 3 4 5 5 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">9 12 12 12 13 13 7 11 19 11 19 19 8 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 5 6 6 4 5 5 14 15 15 16 28 28 17 29 29 18 30 30 18 31 31 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">118.2493 110.4205 120.299 110.4544 125.432 124.0564 114.0754 103.1382 108.2515 109.955 110.8676 110.2771 111.0989 110.5604 109.3076 109.5132 110.5914 105.6325 110.8579 109.62 110.2185 110.0017 110.1432 105.8807 112.6946 106.5232 108.6862 110.5764 110.9824 107.1267 110.8699 110.3124 110.1167 109.5473 110.2033 105.6642 126.0811 127.2038 106.7099 126.5704 126.3491 106.8943 119.6584 120.1867 120.1545 119.6684 121.0814 119.2471 119.6878 121.0468 119.263 119.6462 119.406 120.9478 119.6444 119.417 120.9386 119.4005 119.4013 121.1982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">9 9 9 12 12 12 6 6 6 12 12 12 6 6 9 9 12 12 13 13 11 11 13 13 11 11 12 12 4 4 4 11 11 11 19 19 19 4 4 7 7 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 15 15 5 5 14 14 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">7 11 19 7 11 19 10 24 25 10 24 25 3 5 3 5 2 6 2 6 3 4 3 4 14 15 14 15 8 20 21 8 20 21 8 20 21 2 5 2 5 2 5 10 22 23 10 22 23 10 22 23 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 1 17 1 17 1 16 1 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-40.7188 -159.9369 83.2102 103.4919 -15.7262 -132.5791 42.7201 -78.7075 166.1674 -97.8777 140.6947 25.5697 -170.1547 14.5727 -26.7853 157.942 178.1061 -2.6788 0.7723 179.9873 177.5632 -7.1506 -5.0589 170.2273 -14.5052 165.7232 168.5103 -11.2613 46.2976 -75.5127 168.6155 161.5804 39.7701 -76.1017 -76.2119 161.9778 46.106 -169.9758 10.8207 67.9913 -111.2123 -54.5659 126.2306 -56.2155 -177.845 65.9958 66.2033 -55.4262 -171.5854 -177.7862 60.5844 -55.5748 58.7993 -179.6704 -63.4268 -179.7955 -58.2652 57.9784 -63.456 58.0743 174.3179 -50.8236 -172.8021 71.352 68.2723 -53.7063 -169.5521 -172.9859 65.0356 -50.8103 -179.7495 0.8926 0.0223 -179.3356 179.5886 0.1511 -0.1819 -179.6194 0.1386 -179.8515 179.5084 -0.4818 0.1793 -179.8593 179.6269 -0.4117 179.8699 -0.1425 -0.1401 179.8474 179.9697 -0.0179 0.0089 -179.9786</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">186</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8911 NPrTT= 45252 LenC2= 8160 LenP2D= 27120.</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= 207 RedAO= T EigKep= 6.54D-04 NBF= 207</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207</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 186</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="87">0.00284 0.00307 0.00493 0.00587 0.00901 0.01065 0.01103 0.01793 0.01940 0.02010 0.02062 0.02077 0.02121 0.02154 0.02156 0.02166 0.02173 0.02476 0.02621 0.04136 0.04164 0.04336 0.04475 0.04762 0.04879 0.05237 0.05674 0.05904 0.06475 0.06951 0.07813 0.08067 0.08094 0.08342 0.09075 0.10821 0.12077 0.14132 0.14473 0.15908 0.15979 0.16000 0.16017 0.16303 0.18314 0.21448 0.22010 0.22978 0.24029 0.24674 0.24998 0.25009 0.25193 0.26762 0.27121 0.27425 0.28054 0.28253 0.28545 0.31240 0.31528 0.32045 0.32242 0.32637 0.32703 0.32784 0.32837 0.32887 0.32978 0.33230 0.34122 0.34396 0.34512 0.34538 0.35165 0.36899 0.38846 0.40963 0.41542 0.44633 0.45267 0.46606 0.47111 0.49326 0.59260 0.82976 1.02763</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.91322588D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00174611 0.00000150 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000109 0.00000069 0.00000069</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="187">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="187">4.07143 2.37346 2.37284 2.77385 2.77526 2.60801 2.67619 2.76794 2.71803 2.92889 2.89936 2.09691 2.92842 2.09219 2.08639 2.92966 2.08862 2.09739 2.92581 2.09591 2.08440 2.08969 2.09225 2.68202 2.68085 2.66649 2.06198 2.66584 2.06206 2.66605 2.06644 2.66636 2.06622 2.11129 1.97787 2.17922 1.92881 2.19544 2.15882 1.93969 1.79528 1.93291 1.99560 1.90296 1.89527 1.91066 1.90715 1.90276 1.91419 1.95035 1.87811 1.93956 1.91316 1.91252 1.92032 1.91284 1.86392 1.91901 1.90705 1.87808 1.91942 1.95349 1.88570 1.94243 1.92766 1.90942 1.90263 1.90494 1.87540 2.22812 2.18777 1.86729 2.22327 2.20563 1.85422 2.09456 2.10033 2.08827 2.09676 2.10034 2.08585 2.09644 2.09965 2.08673 2.08970 2.08480 2.10868 2.09048 2.08449 2.10822 2.08992 2.08858 2.10467 -0.86088 -3.00392 1.25712 2.10526 -0.03777 -2.05992 0.83619 -1.27194 2.96792 -2.10880 2.06625 0.02293 -3.07911 0.05055 -0.12095 3.00872 -3.11683 0.02032 0.00853 -3.13751 3.08650 -0.04332 -0.03927 3.11410 -0.42247 2.71161 2.70084 -0.44826 0.88625 -1.21037 3.02460 2.90911 0.81248 -1.23573 -1.24919 2.93737 0.88916 -3.13701 0.00890 1.04108 -2.09619 -1.08803 2.05788 -0.99628 -3.12270 1.12031 1.09604 -1.03039 -3.07056 -3.10598 1.05078 -0.98940 0.99781 3.11367 -1.10869 3.12005 -1.04728 1.01355 -1.11859 0.99727 3.05809 -0.86093 -2.99135 1.24820 1.23974 -0.89068 -2.93431 -2.94726 1.20551 -0.83812 3.13716 0.01887 0.00302 -3.11527 3.14055 0.02804 -0.00853 -3.12104 0.00378 -3.14033 3.12226 -0.02185 0.00720 -3.13585 3.11992 -0.02312 3.13396 -0.00515 -0.00508 3.13900 -3.13945 -0.00034 0.00361 -3.14046</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="187">-0.00002 -0.00015 -0.00002 0.00008 -0.00008 -0.00006 -0.00013 0.00006 0.00009 0.00019 -0.00007 0.00000 -0.00007 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00006 0.00001 0.00004 0.00001 -0.00003 -0.00012 -0.00009 -0.00005 0.00002 -0.00006 0.00001 -0.00009 -0.00002 -0.00007 -0.00001 -0.00003 -0.00004 0.00007 0.00003 -0.00007 0.00004 0.00001 0.00002 0.00000 -0.00007 -0.00002 0.00008 -0.00007 -0.00001 0.00003 0.00005 0.00001 -0.00001 0.00006 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00011 0.00003 0.00008 -0.00004 -0.00002 0.00006 -0.00005 -0.00001 0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00004 -0.00005 -0.00002 0.00005 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="187">-0.00034 -0.00010 0.00010 0.00035 0.00011 0.00006 -0.00042 -0.00022 0.00008 0.00073 -0.00012 0.00004 -0.00016 0.00002 -0.00003 -0.00010 0.00010 -0.00015 0.00006 0.00011 0.00014 -0.00004 -0.00009 -0.00039 -0.00032 -0.00022 0.00011 -0.00022 0.00012 -0.00028 -0.00006 -0.00023 -0.00005 0.00012 -0.00047 -0.00008 0.00007 -0.00005 -0.00001 -0.00018 0.00013 -0.00006 -0.00110 -0.00019 0.00146 -0.00033 -0.00033 0.00025 0.00026 0.00012 0.00003 0.00027 0.00020 -0.00018 0.00009 -0.00032 -0.00007 0.00017 -0.00005 -0.00029 -0.00032 0.00003 0.00046 -0.00029 -0.00015 0.00027 -0.00006 0.00032 -0.00008 0.00000 0.00000 0.00000 0.00006 -0.00028 0.00022 -0.00023 -0.00014 0.00037 -0.00019 -0.00012 0.00031 -0.00020 -0.00010 0.00030 -0.00007 0.00012 -0.00004 -0.00010 0.00012 -0.00002 -0.00011 -0.00009 0.00020 0.00027 0.00160 -0.00013 -0.00231 -0.00098 -0.00271 -0.00029 0.00002 -0.00034 0.00264 0.00295 0.00259 0.00075 0.00106 -0.00193 -0.00162 -0.00066 0.00009 -0.00042 0.00033 -0.00039 -0.00070 -0.00062 -0.00093 -0.00172 -0.00175 -0.00145 -0.00148 0.00006 0.00014 0.00015 -0.00062 -0.00053 -0.00053 0.00038 0.00046 0.00046 0.00123 0.00051 0.00195 0.00123 0.00186 0.00114 -0.00064 -0.00106 -0.00098 -0.00108 -0.00151 -0.00143 -0.00080 -0.00123 -0.00115 0.00048 0.00011 0.00009 0.00097 0.00060 0.00058 0.00075 0.00037 0.00035 0.00017 0.00058 0.00053 0.00002 0.00043 0.00038 0.00040 0.00081 0.00077 -0.00012 -0.00027 -0.00009 -0.00024 0.00009 -0.00011 0.00006 -0.00014 0.00006 -0.00007 0.00020 0.00007 -0.00001 -0.00015 0.00019 0.00005 0.00001 0.00000 0.00015 0.00013 -0.00004 -0.00002 0.00011 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="187">0.00028 -0.00005 -0.00005 0.00018 -0.00023 -0.00011 -0.00005 0.00014 0.00021 0.00034 -0.00020 -0.00017 -0.00024 -0.00001 0.00001 -0.00004 -0.00004 0.00017 0.00017 -0.00013 -0.00001 0.00008 -0.00001 0.00006 0.00006 0.00012 -0.00005 0.00011 -0.00008 0.00008 0.00001 0.00010 0.00000 -0.00005 0.00010 -0.00006 0.00013 -0.00011 -0.00002 -0.00016 -0.00002 0.00026 -0.00025 -0.00011 0.00031 -0.00009 -0.00007 -0.00012 0.00019 0.00003 0.00007 0.00004 0.00013 -0.00006 -0.00012 0.00013 -0.00013 0.00014 -0.00043 0.00022 0.00002 0.00006 -0.00002 0.00000 -0.00019 0.00012 0.00015 -0.00006 -0.00002 0.00010 -0.00009 -0.00001 0.00013 0.00005 -0.00017 -0.00020 0.00010 0.00010 -0.00005 -0.00006 0.00011 -0.00008 -0.00005 0.00012 -0.00002 0.00006 -0.00004 0.00001 0.00006 -0.00007 -0.00002 -0.00001 0.00002 -0.00018 0.00021 -0.00025 -0.00021 0.00018 -0.00028 -0.00009 0.00007 0.00020 -0.00008 0.00009 0.00022 -0.00052 -0.00039 -0.00055 -0.00042 0.00017 -0.00034 0.00008 -0.00043 0.00058 0.00045 0.00067 0.00054 -0.00061 -0.00052 -0.00071 -0.00062 0.00035 0.00022 0.00025 0.00006 -0.00007 -0.00005 0.00020 0.00007 0.00010 -0.00039 0.00010 -0.00005 0.00044 0.00003 0.00052 -0.00026 -0.00023 -0.00011 -0.00029 -0.00027 -0.00015 -0.00006 -0.00004 0.00008 -0.00010 -0.00004 -0.00010 0.00002 0.00008 0.00002 -0.00014 -0.00007 -0.00014 0.00027 0.00040 0.00037 -0.00016 -0.00003 -0.00006 -0.00014 -0.00001 -0.00004 0.00006 0.00012 -0.00003 0.00002 -0.00017 0.00009 -0.00008 0.00018 0.00007 0.00007 0.00001 0.00001 0.00015 0.00017 -0.00011 -0.00009 -0.00005 0.00000 -0.00005 0.00000 -0.00006 -0.00011 -0.00009 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="187">-0.00006 -0.00015 0.00005 0.00053 -0.00012 -0.00005 -0.00047 -0.00008 0.00029 0.00107 -0.00031 -0.00013 -0.00041 0.00002 -0.00002 -0.00014 0.00006 0.00002 0.00024 -0.00002 0.00013 0.00003 -0.00010 -0.00033 -0.00026 -0.00010 0.00006 -0.00011 0.00004 -0.00020 -0.00005 -0.00013 -0.00004 0.00007 -0.00037 -0.00015 0.00020 -0.00016 -0.00004 -0.00034 0.00011 0.00020 -0.00135 -0.00030 0.00176 -0.00043 -0.00040 0.00013 0.00045 0.00014 0.00011 0.00031 0.00033 -0.00024 -0.00002 -0.00020 -0.00021 0.00031 -0.00048 -0.00007 -0.00030 0.00008 0.00044 -0.00029 -0.00034 0.00039 0.00009 0.00025 -0.00010 0.00011 -0.00009 -0.00002 0.00019 -0.00023 0.00004 -0.00043 -0.00004 0.00047 -0.00024 -0.00018 0.00042 -0.00027 -0.00015 0.00042 -0.00009 0.00018 -0.00008 -0.00009 0.00018 -0.00009 -0.00013 -0.00010 0.00022 0.00010 0.00181 -0.00037 -0.00252 -0.00080 -0.00299 -0.00039 0.00009 -0.00014 0.00256 0.00304 0.00281 0.00022 0.00067 -0.00248 -0.00204 -0.00048 -0.00025 -0.00033 -0.00010 0.00019 -0.00025 0.00005 -0.00040 -0.00234 -0.00227 -0.00217 -0.00210 0.00041 0.00037 0.00039 -0.00056 -0.00060 -0.00057 0.00058 0.00054 0.00056 0.00084 0.00061 0.00190 0.00167 0.00189 0.00166 -0.00090 -0.00130 -0.00110 -0.00138 -0.00178 -0.00158 -0.00086 -0.00126 -0.00106 0.00038 0.00007 -0.00001 0.00099 0.00068 0.00060 0.00061 0.00030 0.00022 0.00044 0.00099 0.00091 -0.00015 0.00040 0.00032 0.00026 0.00081 0.00073 -0.00006 -0.00015 -0.00012 -0.00022 -0.00008 -0.00002 -0.00002 0.00004 0.00013 0.00000 0.00022 0.00008 0.00014 0.00003 0.00008 -0.00004 -0.00004 0.00000 0.00010 0.00014 -0.00010 -0.00014 0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="187">4.07137 2.37330 2.37289 2.77439 2.77514 2.60796 2.67572 2.76785 2.71831 2.92996 2.89905 2.09678 2.92801 2.09221 2.08637 2.92952 2.08868 2.09740 2.92605 2.09590 2.08453 2.08972 2.09214 2.68168 2.68059 2.66639 2.06204 2.66572 2.06210 2.66585 2.06639 2.66622 2.06618 2.11136 1.97750 2.17908 1.92900 2.19529 2.15878 1.93935 1.79539 1.93311 1.99426 1.90266 1.89703 1.91023 1.90675 1.90289 1.91463 1.95049 1.87822 1.93987 1.91349 1.91228 1.92030 1.91264 1.86371 1.91932 1.90657 1.87801 1.91912 1.95357 1.88613 1.94215 1.92732 1.90981 1.90272 1.90519 1.87530 2.22822 2.18768 1.86727 2.22345 2.20541 1.85426 2.09413 2.10028 2.08875 2.09651 2.10017 2.08627 2.09617 2.09950 2.08715 2.08961 2.08498 2.10859 2.09040 2.08466 2.10813 2.08980 2.08849 2.10490 -0.86079 -3.00211 1.25674 2.10275 -0.03858 -2.06291 0.83581 -1.27185 2.96778 -2.10623 2.06929 0.02574 -3.07889 0.05122 -0.12343 3.00668 -3.11731 0.02007 0.00820 -3.13761 3.08669 -0.04358 -0.03922 3.11370 -0.42481 2.70934 2.69868 -0.45036 0.88666 -1.21000 3.02499 2.90855 0.81188 -1.23631 -1.24861 2.93791 0.88972 -3.13617 0.00951 1.04298 -2.09453 -1.08614 2.05954 -0.99717 -3.12400 1.11921 1.09466 -1.03217 -3.07214 -3.10684 1.04952 -0.99046 0.99819 3.11374 -1.10870 3.12104 -1.04660 1.01415 -1.11798 0.99756 3.05831 -0.86049 -2.99036 1.24911 1.23960 -0.89027 -2.93399 -2.94700 1.20632 -0.83740 3.13710 0.01871 0.00290 -3.11549 3.14047 0.02802 -0.00854 -3.12100 0.00391 -3.14034 3.12248 -0.02177 0.00734 -3.13582 3.12000 -0.02316 3.13392 -0.00516 -0.00498 3.13913 -3.13955 -0.00048 0.00363 -3.14048</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">0.000192 0.000038 0.007090 0.001747</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">-9.323837e-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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">18 11 12 6 9 12 11 12 13 7 11 19 8 20 21 10 22 23 10 24 25 26 27 14 15 16 28 17 29 18 30 18 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">2.1545 1.256 1.2557 1.4679 1.4686 1.3801 1.4162 1.4647 1.4383 1.5499 1.5343 1.1096 1.5497 1.1071 1.1041 1.5503 1.1052 1.1099 1.5483 1.1091 1.103 1.1058 1.1072 1.4193 1.4186 1.411 1.0912 1.4107 1.0912 1.4108 1.0935 1.411 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 6 9 11 11 12 4 4 4 7 7 11 6 6 6 8 8 20 7 7 7 10 10 22 4 4 4 10 10 24 8 8 8 9 9 26 2 2 5 3 3 4 5 5 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">9 12 12 12 13 13 7 11 19 11 19 19 8 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 5 6 6 4 5 5 14 15 15 16 28 28 17 29 29 18 30 30 18 31 31 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">120.9678 113.3235 124.8603 110.5124 125.7896 123.6911 111.1363 102.862 110.7474 114.3395 109.0317 108.5908 109.4726 109.2714 109.0201 109.6748 111.747 107.6078 111.1284 109.6158 109.5792 110.0263 109.5974 106.7948 109.9511 109.2658 107.6062 109.9746 111.9265 108.0424 111.2932 110.4469 109.4017 109.0129 109.1451 107.4523 127.6617 125.3501 106.9877 127.3839 126.3735 106.2388 120.0094 120.3399 119.6493 120.1354 120.3408 119.5105 120.1172 120.3011 119.5608 119.7312 119.4503 120.8183 119.7758 119.4322 120.7919 119.7438 119.6671 120.589</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">9 9 9 12 12 12 6 6 6 12 12 12 6 6 9 9 12 12 13 13 11 11 13 13 11 11 12 12 4 4 4 11 11 11 19 19 19 4 4 7 7 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 15 15 5 5 14 14 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">7 11 19 7 11 19 10 24 25 10 24 25 3 5 3 5 2 6 2 6 3 4 3 4 14 15 14 15 8 20 21 8 20 21 8 20 21 2 5 2 5 2 5 10 22 23 10 22 23 10 22 23 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 1 17 1 17 1 16 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-49.3249 -172.1117 72.0276 120.6227 -2.1641 -118.0248 47.9103 -72.877 170.0494 -120.8251 118.3876 1.3139 -176.4202 2.8963 -6.9298 172.3867 -178.5809 1.1642 0.4888 -179.7661 176.8432 -2.4823 -2.2498 178.4247 -24.2058 155.364 154.747 -25.6832 50.7785 -69.3492 173.2967 166.6795 46.5518 -70.8024 -71.5732 168.2991 50.945 -179.7376 0.5098 59.6496 -120.1031 -62.3394 117.908 -57.0825 -178.9175 64.1891 62.7982 -59.0368 -175.9303 -177.9598 60.2052 -56.6882 57.1703 178.3999 -63.5233 178.7659 -60.0045 58.0723 -64.0906 57.1391 175.2159 -49.3275 -171.3915 71.5168 71.0321 -51.0319 -168.1236 -168.8653 69.0707 -48.021 179.7458 1.0809 0.173 -178.4918 179.9401 1.6064 -0.4886 -178.8222 0.2165 -179.9279 178.8924 -1.252 0.4125 -179.6707 178.7585 -1.3248 179.5626 -0.2952 -0.2909 179.8513 -179.8775 -0.0195 0.2069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.184278"
                                 y3="0.130248"
                                 z3="-0.569456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.411346"
                                 y3="-2.41238"
                                 z3="0.596515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.625099"
                                 y3="2.212429"
                                 z3="0.098585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.237862"
                                 y3="0.627919"
                                 z3="0.738073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.088492"
                                 y3="-0.101648"
                                 z3="0.281057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.327246"
                                 y3="-0.861859"
                                 z3="0.657708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.134556"
                                 y3="-1.377545"
                                 z3="-0.543951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.453587"
                                 y3="-0.611288"
                                 z3="-0.692199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.45105"
                                 y3="1.42273"
                                 z3="0.421313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.198954"
                                 y3="0.895977"
                                 z3="-0.810841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.849682"
                                 y3="-1.29586"
                                 z3="0.525881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.957161"
                                 y3="1.071919"
                                 z3="0.308906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.339906"
                                 y3="-0.044597"
                                 z3="0.093882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.057102"
                                 y3="-1.229181"
                                 z3="-0.160066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.01366"
                                 y3="1.189577"
                                 z3="0.15984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.439935"
                                 y3="-1.173482"
                                 z3="-0.346609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.395715"
                                 y3="1.233873"
                                 z3="-0.031514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.095163"
                                 y3="0.054535"
                                 z3="-0.282317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.758725"
                                 y3="-1.240045"
                                 z3="1.620429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.544455"
                                 y3="-1.283937"
                                 z3="-1.478914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.325832"
                                 y3="-2.462672"
                                 z3="-0.418687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.996777"
                                 y3="-0.975339"
                                 z3="-1.586373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.116368"
                                 y3="-0.81946"
                                 z3="0.170725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.103804"
                                 y3="1.378755"
                                 z3="1.324501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.153565"
                                 y3="2.489241"
                                 z3="0.28247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.156772"
                                 y3="1.439908"
                                 z3="-0.923388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.621253"
                                 y3="1.113677"
                                 z3="-1.731277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.550275"
                                 y3="-2.198095"
                                 z3="-0.203876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.46927"
                                 y3="2.12104"
                                 z3="0.350444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.99259"
                                 y3="-2.095694"
                                 z3="-0.541002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.913892"
                                 y3="2.194554"
                                 z3="0.018342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 13 I 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">343.0557699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H13IN2O2/c14-9-4-6-10(7-5-9)16-12(17)11-3-1-2-8-15(11)13(16)18/h4-7,11H,1-3,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,7,16,17,14,15,9,18,13,6,11,12,1,4,5,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:31IO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s8s9;s2s5s6;s3s4s5;s5;s13;s13;s14;s15;s1s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 7.164266 0.000000 7.151879 4.656445 0.000000 8.537549 3.549594 2.349600 0.000000 6.334413 2.354407 2.382477 2.315367 0.000000 8.656573 2.465468 3.558254 1.494619 2.394119 0.000000 9.440061 3.128485 4.426979 2.543527 3.403977 1.536771 0.000000 10.664385 4.609168 4.822451 2.913889 4.501224 2.531079 1.532635 0.000000 9.771984 4.896791 2.951911 1.484549 3.694617 2.556984 2.978833 2.526305 0.000000 10.414227 5.222246 3.915679 2.513339 4.368455 2.958025 2.524495 1.533219 1.534612 0.000000 7.260175 1.201559 3.541343 2.381805 1.437182 1.545617 2.524255 3.865293 3.764144 4.220023 0.000000 7.256612 3.538499 1.206343 1.421800 1.460350 2.395473 3.386486 4.007542 2.520949 3.434241 2.380128 0.000000 4.892702 2.987628 2.992563 3.696983 1.441739 3.799187 4.712154 5.873978 5.021307 5.690534 2.558628 2.563076 0.000000 4.364542 2.840002 4.371016 4.764682 2.463634 4.475063 5.207945 6.561557 6.140877 6.639130 2.987367 3.821096 1.407870 0.000000 4.364413 4.364107 2.830729 4.327268 2.470020 4.826979 5.795651 6.767154 5.475928 6.294839 3.809214 2.976885 1.407651 2.440208 0.000000 3.046439 4.154120 5.309152 6.054664 3.740667 5.862264 6.580617 7.921060 7.403762 7.927849 4.379159 4.980560 2.424569 1.396470 2.806207 0.000000 3.046876 5.308794 4.140223 5.718097 3.744465 6.133466 7.051704 8.090282 6.864322 7.642023 4.973292 4.369170 2.424162 2.806251 1.395942 2.428291 0.000000 2.110114 5.212163 5.204082 6.440277 4.224305 6.555209 7.374832 8.584431 7.701453 8.353427 5.189243 5.187542 2.782588 2.411756 2.411738 1.393371 1.393904 0.000000 9.308631 2.816551 4.334506 2.130526 3.196875 1.120728 2.201067 2.935326 3.001260 3.542305 2.201271 3.211059 4.534117 5.134440 5.550860 6.503619 6.835665 7.229949 0.000000 8.889196 3.182914 4.289173 2.943505 3.244543 2.188717 1.109566 2.171673 3.429114 2.817040 2.625186 3.356465 4.370116 4.787137 5.438768 6.091571 6.612107 6.878072 3.107051 0.000000 9.858405 3.086648 5.423845 3.474698 4.067486 2.172188 1.108954 2.185009 3.977138 3.492370 2.895683 4.316634 5.280050 5.528505 6.494905 6.887874 7.680725 7.837480 2.444263 1.767498 0.000000 11.281508 5.277903 5.666791 3.947797 5.323710 3.489294 2.171700 1.107762 3.488669 2.177107 4.665056 4.909363 6.621411 7.201111 7.542039 8.529618 8.816582 9.242542 3.919506 2.473997 2.523432 0.000000 11.364612 4.985572 5.419322 3.271481 5.080056 2.831634 2.179403 1.107814 2.804192 2.178955 4.307865 4.571150 6.503060 7.192772 7.407675 8.579236 8.758575 9.263985 2.799467 3.090596 2.500714 1.768048 0.000000 10.535202 5.341995 3.781438 2.095088 4.404895 2.936175 3.468104 2.854768 1.115244 2.191304 4.287268 3.320684 5.759716 6.852885 6.230216 8.137231 7.622503 8.459225 2.958872 4.169009 4.289581 3.848681 2.681163 0.000000 9.668813 5.625325 2.550212 2.123819 4.013400 3.471812 3.954158 3.500474 1.115894 2.196965 4.437805 2.614133 5.162091 6.416662 5.329576 7.568720 6.675897 7.667518 3.981659 4.208368 5.004272 4.346645 3.848712 1.794982 0.000000 11.421904 6.298357 4.709276 3.455404 5.432729 3.975451 3.488749 2.180670 2.172097 1.107223 5.304322 4.392118 6.741322 7.729597 7.256111 9.003658 8.601333 9.377021 4.404972 3.814727 4.340184 2.509694 2.510669 2.483040 2.562817 0.000000 9.922973 5.306147 3.678667 2.871832 4.243454 3.359233 2.802286 2.178983 2.181313 1.108302 4.310712 3.355812 5.411645 6.340458 5.944269 7.550416 7.220906 7.922395 4.185438 2.640404 3.821052 2.505404 3.096772 3.104980 2.483160 1.765483 0.000000 5.198924 2.129437 4.927114 4.819088 2.704775 4.190826 4.768291 6.229187 6.206004 6.557082 2.665777 4.152490 2.184140 1.094343 3.438508 2.154303 3.900482 3.399551 4.776341 4.384999 4.888002 6.802229 6.817997 6.862828 6.658360 7.664023 6.328151 0.000000 5.200074 4.914180 2.111437 4.015283 2.715102 4.837937 5.851090 6.605525 4.970132 5.914231 4.133222 2.643851 2.184615 3.439498 1.095588 3.901702 2.155028 3.400903 5.548486 5.572289 6.677947 7.426209 7.214532 5.706043 4.637973 6.781668 5.591222 4.355314 0.000000 3.123960 4.559483 6.347602 6.919005 4.615976 6.549777 7.163236 8.576959 8.289339 8.724924 5.022507 5.937689 3.412742 2.154547 3.898762 1.092562 3.420797 2.168161 7.140320 6.653690 7.328638 9.119030 9.225424 9.005748 8.530373 9.816187 8.347899 2.467599 4.994263 0.000000 3.124343 6.345535 4.539735 6.388774 4.621757 6.978700 7.921912 8.853944 7.416230 8.257852 5.927244 5.007184 3.412464 3.898905 2.154271 3.420744 1.092658 2.168625 7.673785 7.486783 8.619417 9.592880 9.521192 8.164253 7.078528 9.150590 7.810754 4.993138 2.468172 4.327272 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0884244 0.0949557 0.0895371</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-10.03306 -9.97217 -9.96509 -9.95024 -9.94929 -9.92438 -9.91765 -9.91740 -9.91716 -9.91559 -9.91248 -9.91179 -1.02181 -1.00784 -0.91469 -0.86526 -0.79807 -0.75078 -0.73416 -0.70311 -0.69494 -0.64548 -0.64025 -0.60439 -0.58892 -0.56930 -0.55277 -0.53714 -0.51808 -0.49112 -0.45969 -0.44689 -0.44163 -0.42434 -0.42130 -0.41710 -0.41361 -0.40161 -0.40053 -0.39246 -0.38512 -0.37783 -0.37461 -0.36622 -0.35014 -0.33851 -0.32518 -0.32306 -0.31908 -0.31228 -0.30481 -0.29733 -0.25734 -0.24755 -0.23981 -0.23424 -0.23115 -0.22461 -0.20223</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.06730 -0.05501 -0.04870 -0.04579 0.00489 0.04145 0.04999 0.05386 0.05611 0.07374 0.07964 0.08415 0.09369 0.09608 0.10293 0.10578 0.11265 0.12152 0.13706 0.13823 0.14734 0.15376 0.16140 0.16305 0.16724 0.17243 0.17704 0.19150 0.19926 0.20435 0.21210 0.21466 0.22183 0.22594 0.23395 0.25365 0.25730 0.27134 0.27459 0.28030 0.28321 0.28772 0.29127 0.29929 0.31198 0.32170 0.32930 0.33541 0.34140 0.35283 0.35739 0.36468 0.36660 0.39127 0.39277 0.40036 0.40301 0.40564 0.41059 0.42039 0.42348 0.43177 0.43456 0.44203 0.45409 0.45910 0.47051 0.47665 0.48538 0.49228 0.50783 0.52540 0.53843 0.57224 0.57715 0.59474 0.61730 0.62782 0.64921 0.65743 0.66159 0.67937 0.68316 0.72329 0.75664 0.75998 0.77307 0.78515 0.80815 0.84450 0.85725 0.86039 0.87854 0.89949 0.91744 0.92228 0.93714 0.96066 0.96904 0.97567 0.98854 0.99085 1.00580 1.02877 1.04052 1.05966 1.07732 1.08454 1.09092 1.11133 1.12370 1.14033 1.16629 1.20989 1.23480 1.26006 1.29321 1.35225 1.39783 1.41640 1.42802 1.47824 1.52277 1.68909 1.70892 13.06602 22.27916 22.38566 22.42852 22.48948 22.54052 22.56164 22.56619 22.60306 22.62836 22.64230 22.65253 22.70276 22.78550 31.47501 31.52815 41.53489 41.53835</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="207">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</array>
                     <array dataType="xsd:string"
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                            size="207">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="207">1.03489 0.96026 0.72123 1.07019 1.05169 0.29576 0.83931 0.84339 0.00846 0.03972 0.03068 1.13243 0.85921 0.97346 0.83240 1.28482 1.10631 1.02743 0.38048 0.21873 0.35537 1.13242 0.85925 0.97082 0.83232 1.27049 1.08351 1.06994 0.39662 0.21893 0.37173 1.15930 0.83093 0.82496 0.74989 0.93706 0.93302 1.17644 0.09872 0.05431 0.40770 1.15922 0.83097 0.82171 0.75776 0.96902 0.97357 1.13283 0.15809 0.10565 0.44082 1.17433 0.81401 0.72964 0.62789 0.90000 0.77027 0.93455 0.07662 0.00441 0.19642 1.17426 0.81422 0.72454 0.62403 0.87628 0.91837 0.87677 0.08767 0.17849 0.12523 1.17427 0.81426 0.72199 0.62834 0.87740 0.86465 0.92628 0.11969 0.06016 0.22572 1.17432 0.81426 0.73132 0.64875 0.81355 0.90639 0.91282 0.09918 0.16354 0.15056 1.17427 0.81427 0.72438 0.61509 0.91266 0.87467 0.88361 0.17714 0.07742 0.12704 1.17449 0.81396 0.79123 0.24768 0.90517 0.85572 0.74395 0.07407 0.08917 0.14911 1.17444 0.81429 0.79199 0.12564 0.85899 0.86681 0.78898 0.11376 0.08336 0.14899 1.17435 0.81409 0.76396 0.29820 0.79240 0.96507 0.83024 -0.08086 -0.19912 0.19439 1.17433 0.81404 0.75268 0.54703 0.92365 0.94679 0.76803 0.02854 0.15745 0.22446 1.17433 0.81403 0.75286 0.55132 0.92548 0.94346 0.76901 0.02730 0.15046 0.23119 1.17437 0.81403 0.75544 0.52147 0.92338 0.93097 0.77448 -0.03217 0.08653 0.21564 1.17437 0.81404 0.75566 0.52020 0.92162 0.93436 0.77285 -0.04440 0.10497 0.20717 1.17448 0.81399 0.74632 0.67247 0.78807 0.94790 0.82050 0.05746 0.08678 0.27861 0.50536 0.22433 0.51118 0.26985 0.50979 0.25183 0.51334 0.25475 0.51318 0.28194 0.51107 0.26530 0.50445 0.24119 0.51189 0.27038 0.51166 0.27063 0.50561 0.19465 0.50417 0.19397 0.51432 0.23408 0.51419 0.23415</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.6528 -0.3362 -0.4590</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6813</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.6182 -125.3609 -121.0287</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6798 -1.0025 2.7964</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.7177 -7.0250 -2.6927 -0.6798 -1.0025 2.7964</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">347.5738 5.1748 25.7804 69.7365 1.4798 5.4395 98.9763 -2.4686 1.9724 -4.4214</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9077.3587 -1178.1789 -352.8813 46.2144 -166.2316 31.2761 22.9602 -210.2846 -8.2246 -1659.5948 -1650.5033 -250.9243 9.3357 -65.2490 4.8342</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="-6.323999"
                                 y3="0.117169"
                                 z3="-0.410413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.419398"
                                 y3="-2.426657"
                                 z3="0.569232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.55335"
                                 y3="2.277069"
                                 z3="-0.090258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.205959"
                                 y3="0.655423"
                                 z3="0.383851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.0556"
                                 y3="-0.077482"
                                 z3="0.244228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.293495"
                                 y3="-0.799077"
                                 z3="0.560994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.223158"
                                 y3="-1.43668"
                                 z3="-0.502675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.573639"
                                 y3="-0.677167"
                                 z3="-0.530347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.416923"
                                 y3="1.472664"
                                 z3="0.233938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.360276"
                                 y3="0.832078"
                                 z3="-0.813385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.827901"
                                 y3="-1.243311"
                                 z3="0.467736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.919939"
                                 y3="1.101798"
                                 z3="0.156743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.37454"
                                 y3="-0.031086"
                                 z3="0.098279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.081557"
                                 y3="-1.182829"
                                 z3="-0.335216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.086828"
                                 y3="1.159506"
                                 z3="0.394392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.485145"
                                 y3="-1.141867"
                                 z3="-0.474163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.489363"
                                 y3="1.200166"
                                 z3="0.248386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.182389"
                                 y3="0.049992"
                                 z3="-0.184823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.67543"
                                 y3="-1.049627"
                                 z3="1.572253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.739176"
                                 y3="-1.372861"
                                 z3="-1.49638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.360192"
                                 y3="-2.506344"
                                 z3="-0.266007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.231324"
                                 y3="-1.11764"
                                 z3="-1.301716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.091585"
                                 y3="-0.803787"
                                 z3="0.443076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.932317"
                                 y3="1.546237"
                                 z3="1.213265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.1004"
                                 y3="2.486833"
                                 z3="-0.062575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.32763"
                                 y3="1.367734"
                                 z3="-0.802261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.922162"
                                 y3="0.958737"
                                 z3="-1.822264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.547813"
                                 y3="-2.111689"
                                 z3="-0.542454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.552201"
                                 y3="2.056859"
                                 z3="0.710044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.018716"
                                 y3="-2.036149"
                                 z3="-0.807831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.026504"
                                 y3="2.125287"
                                 z3="0.474548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 13 I 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">343.0557699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H13IN2O2/c14-9-4-6-10(7-5-9)16-12(17)11-3-1-2-8-15(11)13(16)18/h4-7,11H,1-3,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,7,16,17,14,15,9,18,13,6,11,12,1,4,5,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:31IO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s8s9;s2s5s6;s3s4s5;s5;s13;s13;s14;s15;s1s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 7.273525 0.000000 7.215649 4.751621 0.000000 8.583749 3.567265 2.363394 0.000000 6.416053 2.399291 2.429721 2.276112 0.000000 8.720341 2.482202 3.593731 1.467859 2.372596 0.000000 9.673219 3.160713 4.592374 2.489481 3.526855 1.549904 0.000000 10.927208 4.639775 5.008384 2.866611 4.623014 2.530799 1.549653 0.000000 9.855867 4.929734 2.992027 1.468602 3.701560 2.555359 3.007395 2.558104 0.000000 10.715746 5.297311 4.135649 2.470963 4.525050 2.970045 2.556725 1.550308 1.548273 0.000000 7.332921 1.255979 3.574886 2.347609 1.416179 1.534277 2.591591 3.917556 3.759550 4.292573 0.000000 7.332516 3.587573 1.255651 1.380100 1.464730 2.379789 3.490490 4.121448 2.525556 3.584664 2.367429 0.000000 4.977740 3.029648 3.013285 3.656887 1.438317 3.776029 4.845170 6.016098 5.023723 5.870630 2.541011 2.559586 0.000000 4.437788 2.935968 4.355874 4.720066 2.474872 4.482358 5.313425 6.677231 6.132607 6.766514 3.018831 3.804014 1.419262 0.000000 4.437094 4.378618 2.907640 4.322294 2.478444 4.801149 5.978366 6.970676 5.514988 6.567425 3.778168 3.016695 1.418642 2.453343 0.000000 3.106175 4.240851 5.305275 6.029520 3.766415 5.880624 6.714839 8.072367 7.414562 8.097047 4.415862 4.983657 2.452790 1.411044 2.829487 0.000000 3.105167 5.341835 4.197371 5.722918 3.768178 6.126674 7.250861 8.315215 6.911675 7.929670 4.965628 4.411351 2.451732 2.828635 1.410701 2.450961 0.000000 2.154506 5.280041 5.234122 6.442121 4.261560 6.573754 7.559984 8.792962 7.742668 8.601388 5.215504 5.220796 2.823249 2.440484 2.440879 1.410813 1.410976 0.000000 9.288815 2.827002 4.281831 2.130704 3.093901 1.109637 2.180629 2.857071 2.950060 3.474304 2.161211 3.116736 4.428575 5.126900 5.380215 6.492227 6.694689 7.164228 0.000000 9.248819 3.280032 4.480737 2.816651 3.450985 2.181891 1.107141 2.186885 3.398581 2.820674 2.743630 3.488033 4.611503 4.962245 5.768727 6.311930 6.961276 7.186985 3.086268 0.000000 10.034303 3.058144 5.548900 3.428023 4.132800 2.176358 1.104070 2.210932 4.010694 3.527727 2.923376 4.376327 5.355119 5.600814 6.598834 6.983106 7.805076 7.964420 2.443384 1.784450 0.000000 11.655242 5.326218 5.905516 3.890722 5.500907 3.493137 2.184716 1.105249 3.515673 2.190570 4.747303 5.063699 6.839446 7.376760 7.849683 8.755699 9.155622 9.551377 3.846676 2.512734 2.549966 0.000000 11.484431 4.947621 5.511052 3.234136 5.091974 2.800577 2.187696 1.109889 2.833806 2.188507 4.286349 4.595201 6.521252 7.225190 7.442210 8.632261 8.813988 9.334334 2.678298 3.101477 2.529668 1.778294 0.000000 10.481917 5.342216 3.694687 2.112296 4.313286 2.934569 3.513567 2.897413 1.109110 2.191000 4.239669 3.223071 5.647467 6.783236 6.086889 8.067966 7.492135 8.369102 2.906398 4.157752 4.351895 3.887003 2.731246 0.000000 9.723970 5.632880 2.555823 2.086477 3.992574 3.440514 3.950027 3.521383 1.103017 2.211157 4.399938 2.592457 5.137206 6.355583 5.373821 7.530357 6.721397 7.680635 3.919160 4.133221 5.004068 4.366753 3.879263 1.790133 0.000000 11.725098 6.353671 4.911984 3.414539 5.565796 3.969825 3.518991 2.196374 2.176125 1.105815 5.355185 4.518645 6.905560 7.849813 7.513290 9.169011 8.880952 9.620714 4.303036 3.833113 4.377998 2.536891 2.514376 2.457866 2.600014 0.000000 10.377156 5.426739 4.010827 2.811457 4.504934 3.379701 2.822755 2.183953 2.178842 1.107169 4.434812 3.598649 5.720427 6.545399 6.407950 7.816528 7.699128 8.318099 4.136497 2.634768 3.839861 2.509227 3.099324 3.091876 2.471209 1.784104 0.000000 5.272305 2.281440 4.886774 4.754550 2.706991 4.206684 4.818649 6.287303 6.172436 6.606412 2.723707 4.111590 2.183911 1.091151 3.445132 2.167597 3.919621 3.426625 4.841047 4.453551 4.931601 6.893569 6.838382 6.818709 6.556109 7.710097 6.402034 0.000000 5.271421 4.899893 2.263254 4.024201 2.712457 4.792490 6.039831 6.821978 5.025948 6.227223 4.076116 2.707353 2.182965 3.445050 1.091194 3.920519 2.167867 3.427272 5.316627 5.920068 6.775478 7.755052 7.238402 5.531176 4.735875 7.077714 6.130832 4.352650 0.000000 3.179474 4.663223 6.326337 6.885582 4.641471 6.576324 7.273048 8.703585 8.287689 8.856312 5.073989 5.930213 3.439910 2.168895 3.922977 1.093514 3.445220 2.183327 7.172838 6.825185 7.413699 9.308642 9.277988 8.951941 8.467266 9.946891 8.547277 2.486261 5.014016 0.000000 3.177133 6.363584 4.617045 6.404086 4.644223 6.964320 8.136349 9.100880 7.475856 8.583078 5.908701 5.061208 3.438667 3.922011 2.168294 3.444911 1.093398 2.183098 7.496729 7.867402 8.750069 9.968905 9.577056 8.013978 7.156254 9.471217 8.355685 5.012999 2.486426 4.354550 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1125488 0.0919095 0.0866122</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= 203 204 204 204 204 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8911 NPrTT= 45252 LenC2= 8133 LenP2D= 26939.</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= 207 RedAO= T EigKep= 7.62D-04 NBF= 207</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207</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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31.</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">-773.233121015738</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-772.986364440413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.246756575325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.484280640820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.497916200407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.590347172732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106066531912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.601320277282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010973104550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.605089676483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003769399201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.605617920153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000528243669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.605657360114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039439961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.605661994853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004634740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.605662622908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000628055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.605662737808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.605662745584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.605662748135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.605662748223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.605662748240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.605662748256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-773.605662748</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.624468465749e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.315442832506e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.520456146264e+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=236387151.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      149643 IEndB=      149643 NGot=   939524096 MDV=   707636298</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   707636298 LenY=   707593008</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=  21528 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">2.22396831e+00 -1.32287596e-01 -1.80603001e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">53 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014534706 0.000630386 -0.002067412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021687633 -0.074967522 0.004781510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015629603 0.066822532 -0.015377528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009204958 -0.006322920 -0.023196065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008048444 -0.002375320 0.002070297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007039238 0.004917063 0.016399722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002717475 -0.009189375 -0.006862795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008234183 -0.003565853 -0.004920173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001815469 0.011163736 0.013614778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003776686 0.003991251 -0.005140342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021876817 0.079161688 -0.000575068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025390308 -0.066718408 0.023886088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017166157 -0.000289342 0.000953039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005043281 -0.011490215 -0.001949189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005789256 0.011540804 0.003788961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003191246 -0.011305287 -0.001660430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002892286 0.011218088 0.001066727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008387433 0.000491881 -0.001143772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003838668 -0.000237603 -0.008537232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000402632 0.002561663 0.001486513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001645236 0.002095753 0.001751208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000932175 -0.000063582 0.000607650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000181723 0.000661067 0.001827178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000306049 0.000701266 -0.005018759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001017749 -0.008138578 0.001937551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000353852 0.000438902 0.002216189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001821893 -0.001048056 0.000890613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001103184 0.003475821 0.000449507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001302527 -0.003982619 -0.001233272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000416675 -0.000519067 -0.000158363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000337674 0.000341848 0.000112867</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079161688</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016918334</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">-773.620007057173</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620278583357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000271526183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620263983841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014599516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620281402631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017418791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620281704938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000302306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620281853923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620281858511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620281858886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620281858979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620281858968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-773.620281859</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">7.619515800005e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.293836267167e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.509943748210e+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=236387151.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      149643 IEndB=      149643 NGot=   939524096 MDV=   707636298</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   707636298 LenY=   707593008</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=  21528 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>
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                     <array dataType="xsd:string" dictRef="x:label" size="207">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.619515800005D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3310.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-26T07:30:58.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">I O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.104409 -0.170629 -0.206019 -0.172340 -0.349623 -0.228140 -0.399846 -0.412750 -0.414692 -0.380556 0.155445 0.232741 0.447283 -0.337003 -0.339436 -0.164145 -0.160845 -0.386574 0.270311 0.218965 0.238375 0.231908 0.204876 0.223634 0.254362 0.217728 0.217705 0.299735 0.301860 0.251601 0.251662</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <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">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  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="207">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="207">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="207">1.03585 0.95843 0.70828 1.06877 1.05536 0.30337 0.84459 0.85031 0.00804 0.03883 0.03141 1.13253 0.85914 0.97697 0.85624 1.29122 1.05869 1.02481 0.40513 0.23345 0.36969 1.13251 0.85918 0.97391 0.85434 1.26973 1.04570 1.06884 0.41041 0.24164 0.38935 1.15912 0.83112 0.81518 0.70236 0.95849 0.95831 1.18616 0.09495 0.06304 0.40658 1.15921 0.83097 0.82221 0.75387 0.97376 0.97364 1.13352 0.14942 0.09504 0.44337 1.17431 0.81402 0.73186 0.61192 0.90716 0.76993 0.94052 0.05930 -0.01452 0.19994 1.17429 0.81422 0.72563 0.63016 0.85958 0.91461 0.88606 0.07330 0.17454 0.13953 1.17429 0.81427 0.72181 0.63647 0.87393 0.85922 0.92332 0.12975 0.06851 0.21290 1.17430 0.81426 0.73271 0.64221 0.80760 0.90409 0.92937 0.07216 0.14359 0.17396 1.17429 0.81428 0.72426 0.62292 0.90314 0.86609 0.89083 0.15132 0.08095 0.15110 1.17452 0.81401 0.78941 0.26340 0.89764 0.84852 0.74010 0.09686 0.07732 0.15716 1.17447 0.81437 0.79138 0.11535 0.84923 0.85745 0.79374 0.13643 0.07712 0.15281 1.17436 0.81414 0.76259 0.31305 0.79032 0.95314 0.83651 -0.09637 -0.16711 0.16306 1.17436 0.81406 0.75446 0.54953 0.91900 0.93094 0.77191 0.03789 0.15946 0.22127 1.17436 0.81405 0.75496 0.55273 0.91819 0.92806 0.77498 0.03563 0.15078 0.23048 1.17440 0.81407 0.75609 0.53104 0.91415 0.91528 0.78301 -0.04346 0.09697 0.21675 1.17440 0.81408 0.75641 0.52854 0.91456 0.91817 0.77997 -0.04524 0.11285 0.20218 1.17455 0.81401 0.74719 0.68002 0.76960 0.92792 0.82108 0.07706 0.09350 0.26291 0.50936 0.21914 0.51118 0.27599 0.51107 0.25084 0.51371 0.25150 0.51244 0.28713 0.51337 0.26242 0.50867 0.23194 0.51252 0.27254 0.51195 0.27223 0.50845 0.19990 0.50774 0.20037 0.51327 0.23684 0.51327 0.23668</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="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">I O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.096740 -0.207885 -0.245619 -0.175302 -0.335017 -0.194441 -0.391924 -0.414463 -0.394256 -0.379183 0.141066 0.237662 0.456302 -0.332866 -0.334235 -0.158289 -0.155930 -0.367833 0.271501 0.212833 0.238088 0.234785 0.200424 0.224210 0.259398 0.214942 0.215816 0.291645 0.291885 0.249893 0.250052</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.32344272e+00 -4.81335252e-02 -9.11735878e-03</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">5.9056 -0.1223 -0.0232</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9069</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.7009 -127.9165 -120.0080</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0954 -0.0146 5.6553</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.5076 -9.7081 -1.7995 -0.0954 -0.0146 5.6553</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">359.7828 3.5719 24.8415 75.6143 3.7078 5.0951 103.3906 -1.8808 2.8750 -8.2824</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9388.8332 -1203.0021 -309.1413 51.2083 -74.6568 42.7687 27.5373 -104.7585 -13.5918 -1726.5028 -1704.8593 -241.1788 29.0373 -34.9424 11.2894</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">-773.6202819</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.171E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.32E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.5555917,-7.2177044,-1.3378873,-0.0709015,-0.0108899,4.2045813</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H13I1N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.3234427 -0.0481335 -0.0091174</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="-6.32399909"
                        y3="0.11716926"
                        z3="-0.41041257">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000017376 -0.000001476 0.000004502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000064922 0.000141989 0.000013016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000013104 -0.000016781 0.000026892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000024218 0.000199243 0.000019962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000158028 -0.000146058 0.000038239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000266194 -0.000003012 0.000365243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000196989 -0.000131608 -0.000186725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000157213 0.000023925 0.000035493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000068627 -0.000034289 0.000012729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000018600 -0.000029381 -0.000069917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000095661 -0.000040574 -0.000197221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000099154 0.000005958 -0.000042159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000285912 0.000020905 -0.000015621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000033395 0.000035106 0.000014485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000018490 -0.000023921 0.000005512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012247 0.000071737 0.000025006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000011230 -0.000058571 -0.000022850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000098651 -0.000018949 0.000007411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000107067 0.000016828 -0.000037431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000040899 0.000008604 0.000015966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005928 -0.000001962 -0.000017950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000035907 0.000006011 0.000000389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003821 -0.000001194 -0.000000907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000447 -0.000046403 0.000013921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000022625 0.000032912 -0.000028364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000021432 -0.000020755 -0.000007425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000026166 0.000021238 0.000021219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000043722 -0.000000359 -0.000001500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000031179 -0.000009691 0.000004507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003356 0.000020112 0.000002780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005369 -0.000019583 0.000000798</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.41939801"
                        y3="-2.42665677"
                        z3="0.56923219"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.55334972"
                        y3="2.27706902"
                        z3="-0.09025809"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.20595895"
                        y3="0.65542273"
                        z3="0.3838505"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.05560041"
                        y3="-0.07748192"
                        z3="0.2442279"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.29349491"
                        y3="-0.79907655"
                        z3="0.56099376"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.22315821"
                        y3="-1.43668023"
                        z3="-0.5026745"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.57363925"
                        y3="-0.67716661"
                        z3="-0.5303469"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.41692334"
                        y3="1.47266392"
                        z3="0.23393822"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.36027571"
                        y3="0.8320784"
                        z3="-0.8133849"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.82790133"
                        y3="-1.24331084"
                        z3="0.46773641"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.91993888"
                        y3="1.10179773"
                        z3="0.15674321"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.37454019"
                        y3="-0.0310862"
                        z3="0.09827938"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.08155695"
                        y3="-1.18282937"
                        z3="-0.33521603"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.08682755"
                        y3="1.15950612"
                        z3="0.39439225"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.48514546"
                        y3="-1.14186663"
                        z3="-0.4741633"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.48936272"
                        y3="1.20016593"
                        z3="0.24838552"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.18238921"
                        y3="0.0499923"
                        z3="-0.18482285"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.67542962"
                        y3="-1.04962708"
                        z3="1.57225296"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.73917601"
                        y3="-1.37286087"
                        z3="-1.49637989"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.36019197"
                        y3="-2.50634424"
                        z3="-0.26600695"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.23132371"
                        y3="-1.11764048"
                        z3="-1.30171575"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.09158472"
                        y3="-0.80378716"
                        z3="0.44307632"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.93231738"
                        y3="1.54623734"
                        z3="1.21326536"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.10040017"
                        y3="2.48683314"
                        z3="-0.06257525"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.32763023"
                        y3="1.36773435"
                        z3="-0.8022606"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.9221616"
                        y3="0.95873689"
                        z3="-1.82226368"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.54781259"
                        y3="-2.11168878"
                        z3="-0.54245367"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.5522009"
                        y3="2.05685943"
                        z3="0.7100443"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.01871569"
                        y3="-2.0361494"
                        z3="-0.80783072"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.0265038"
                        y3="2.1252866"
                        z3="0.47454836"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">343.0557699999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H13IN2O2/c14-9-4-6-10(7-5-9)16-12(17)11-3-1-2-8-15(11)13(16)18/h4-7,11H,1-3,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,7,16,17,14,15,9,18,13,6,11,12,1,4,5,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:31IO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s8s9;s2s5s6;s3s4s5;s5;s13;s13;s14;s15;s1s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000187986</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H13IN2O2)]</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="-6.3240"
                        y3="0.11717"
                        z3="-0.41041"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.4194"
                        y3="-2.42666"
                        z3="0.56923"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.55335"
                        y3="2.27707"
                        z3="-0.09026"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.20596"
                        y3="0.65542"
                        z3="0.38385"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.0556"
                        y3="-0.07748"
                        z3="0.24423"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.2935"
                        y3="-0.79908"
                        z3="0.56099"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.22316"
                        y3="-1.43668"
                        z3="-0.50268"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.57364"
                        y3="-0.67717"
                        z3="-0.53035"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.41692"
                        y3="1.47266"
                        z3="0.23394"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.36028"
                        y3="0.83208"
                        z3="-0.81339"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8279"
                        y3="-1.24331"
                        z3="0.46774"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.91994"
                        y3="1.1018"
                        z3="0.15674"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.37454"
                        y3="-0.03109"
                        z3="0.09828"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.08156"
                        y3="-1.18283"
                        z3="-0.33522"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.08683"
                        y3="1.15951"
                        z3="0.39439"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.48515"
                        y3="-1.14187"
                        z3="-0.47416"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.48936"
                        y3="1.20017"
                        z3="0.24839"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.18239"
                        y3="0.04999"
                        z3="-0.18482"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.67543"
                        y3="-1.04963"
                        z3="1.57225"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.73918"
                        y3="-1.37286"
                        z3="-1.49638"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.36019"
                        y3="-2.50634"
                        z3="-0.26601"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.23132"
                        y3="-1.11764"
                        z3="-1.30172"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.09159"
                        y3="-0.80379"
                        z3="0.44308"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.93232"
                        y3="1.54624"
                        z3="1.21327"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.1004"
                        y3="2.48683"
                        z3="-0.06258"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.32763"
                        y3="1.36773"
                        z3="-0.80226"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.92216"
                        y3="0.95874"
                        z3="-1.82226"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.54781"
                        y3="-2.11169"
                        z3="-0.54245"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.5522"
                        y3="2.05686"
                        z3="0.71004"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.01872"
                        y3="-2.03615"
                        z3="-0.80783"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.0265"
                        y3="2.12529"
                        z3="0.47455"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C 13 H 13 I 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">343.0557699999998</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/C13H13IN2O2/c14-9-4-6-10(7-5-9)16-12(17)11-3-1-2-8-15(11)13(16)18/h4-7,11H,1-3,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,7,16,17,14,15,9,18,13,6,11,12,1,4,5,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:31IO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s8s9;s2s5s6;s3s4s5;s5;s13;s13;s14;s15;s1s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/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-9438.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=000187986-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">000187986</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">127 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">126.9004000 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">5 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000369 0.000090 0.013788 0.003957</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">-1.745163e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1248.3206499126</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">207</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">479</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">207</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="-6.323999"
                                 y3="0.117169"
                                 z3="-0.410413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.419398"
                                 y3="-2.426657"
                                 z3="0.569232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.55335"
                                 y3="2.277069"
                                 z3="-0.090258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.205959"
                                 y3="0.655423"
                                 z3="0.383851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.0556"
                                 y3="-0.077482"
                                 z3="0.244228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.293495"
                                 y3="-0.799077"
                                 z3="0.560994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.223158"
                                 y3="-1.43668"
                                 z3="-0.502675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.573639"
                                 y3="-0.677167"
                                 z3="-0.530347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.416923"
                                 y3="1.472664"
                                 z3="0.233938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.360276"
                                 y3="0.832078"
                                 z3="-0.813385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.827901"
                                 y3="-1.243311"
                                 z3="0.467736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.919939"
                                 y3="1.101798"
                                 z3="0.156743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.37454"
                                 y3="-0.031086"
                                 z3="0.098279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.081557"
                                 y3="-1.182829"
                                 z3="-0.335216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.086828"
                                 y3="1.159506"
                                 z3="0.394392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.485145"
                                 y3="-1.141867"
                                 z3="-0.474163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.489363"
                                 y3="1.200166"
                                 z3="0.248386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.182389"
                                 y3="0.049992"
                                 z3="-0.184823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.67543"
                                 y3="-1.049627"
                                 z3="1.572253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.739176"
                                 y3="-1.372861"
                                 z3="-1.49638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.360192"
                                 y3="-2.506344"
                                 z3="-0.266007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.231324"
                                 y3="-1.11764"
                                 z3="-1.301716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.091585"
                                 y3="-0.803787"
                                 z3="0.443076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.932317"
                                 y3="1.546237"
                                 z3="1.213265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.1004"
                                 y3="2.486833"
                                 z3="-0.062575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.32763"
                                 y3="1.367734"
                                 z3="-0.802261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.922162"
                                 y3="0.958737"
                                 z3="-1.822264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.547813"
                                 y3="-2.111689"
                                 z3="-0.542454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.552201"
                                 y3="2.056859"
                                 z3="0.710044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.018716"
                                 y3="-2.036149"
                                 z3="-0.807831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.026504"
                                 y3="2.125287"
                                 z3="0.474548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 13 I 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">343.0557699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H13IN2O2/c14-9-4-6-10(7-5-9)16-12(17)11-3-1-2-8-15(11)13(16)18/h4-7,11H,1-3,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,7,16,17,14,15,9,18,13,6,11,12,1,4,5,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:31IO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s8s9;s2s5s6;s3s4s5;s5;s13;s13;s14;s15;s1s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 7.273524 0.000000 7.215649 4.751622 0.000000 8.583750 3.567266 2.363394 0.000000 6.416052 2.399292 2.429721 2.276113 0.000000 8.720341 2.482201 3.593732 1.467860 2.372596 0.000000 9.673219 3.160713 4.592373 2.489481 3.526855 1.549904 0.000000 10.927208 4.639775 5.008384 2.866612 4.623015 2.530799 1.549653 0.000000 9.855867 4.929735 2.992026 1.468602 3.701561 2.555360 3.007395 2.558104 0.000000 10.715746 5.297311 4.135650 2.470964 4.525050 2.970045 2.556725 1.550308 1.548273 0.000000 7.332921 1.255979 3.574886 2.347610 1.416179 1.534277 2.591591 3.917556 3.759550 4.292573 0.000000 7.332516 3.587573 1.255651 1.380100 1.464731 2.379790 3.490490 4.121448 2.525555 3.584664 2.367430 0.000000 4.977740 3.029649 3.013285 3.656887 1.438316 3.776029 4.845169 6.016097 5.023722 5.870630 2.541010 2.559586 0.000000 4.437788 2.935968 4.355873 4.720066 2.474871 4.482359 5.313425 6.677230 6.132606 6.766514 3.018830 3.804014 1.419261 0.000000 4.437093 4.378619 2.907640 4.322295 2.478444 4.801149 5.978366 6.970676 5.514988 6.567426 3.778168 3.016696 1.418642 2.453342 0.000000 3.106176 4.240851 5.305276 6.029519 3.766414 5.880624 6.714839 8.072367 7.414561 8.097046 4.415861 4.983657 2.452790 1.411043 2.829487 0.000000 3.105167 5.341835 4.197372 5.722918 3.768178 6.126675 7.250861 8.315215 6.911675 7.929671 4.965628 4.411351 2.451732 2.828635 1.410700 2.450962 0.000000 2.154506 5.280041 5.234123 6.442121 4.261559 6.573753 7.559983 8.792962 7.742667 8.601388 5.215503 5.220796 2.823249 2.440484 2.440878 1.410813 1.410977 0.000000 9.288816 2.827002 4.281831 2.130704 3.093901 1.109637 2.180629 2.857070 2.950059 3.474304 2.161211 3.116737 4.428576 5.126900 5.380216 6.492227 6.694689 7.164228 0.000000 9.248819 3.280032 4.480737 2.816651 3.450986 2.181891 1.107141 2.186885 3.398581 2.820674 2.743630 3.488033 4.611503 4.962246 5.768727 6.311930 6.961277 7.186985 3.086268 0.000000 10.034303 3.058144 5.548900 3.428023 4.132800 2.176358 1.104070 2.210931 4.010694 3.527726 2.923376 4.376327 5.355118 5.600814 6.598834 6.983106 7.805077 7.964419 2.443384 1.784450 0.000000 11.655242 5.326219 5.905516 3.890723 5.500908 3.493138 2.184716 1.105249 3.515673 2.190569 4.747303 5.063699 6.839446 7.376761 7.849683 8.755699 9.155622 9.551377 3.846676 2.512734 2.549966 0.000000 11.484431 4.947621 5.511052 3.234136 5.091975 2.800578 2.187697 1.109889 2.833807 2.188507 4.286349 4.595201 6.521252 7.225190 7.442211 8.632261 8.813989 9.334334 2.678299 3.101478 2.529668 1.778294 0.000000 10.481917 5.342215 3.694686 2.112295 4.313285 2.934569 3.513567 2.897413 1.109110 2.191000 4.239669 3.223071 5.647466 6.783235 6.086889 8.067965 7.492135 8.369101 2.906398 4.157751 4.351894 3.887003 2.731246 0.000000 9.723970 5.632880 2.555823 2.086476 3.992574 3.440514 3.950027 3.521383 1.103017 2.211157 4.399938 2.592457 5.137205 6.355583 5.373821 7.530357 6.721398 7.680635 3.919160 4.133221 5.004068 4.366753 3.879263 1.790133 0.000000 11.725098 6.353671 4.911984 3.414539 5.565796 3.969825 3.518990 2.196374 2.176125 1.105814 5.355185 4.518645 6.905560 7.849812 7.513290 9.169010 8.880952 9.620714 4.303036 3.833113 4.377997 2.536891 2.514376 2.457866 2.600014 0.000000 10.377156 5.426739 4.010828 2.811458 4.504935 3.379702 2.822755 2.183954 2.178842 1.107169 4.434813 3.598649 5.720427 6.545400 6.407951 7.816528 7.699129 8.318099 4.136498 2.634769 3.839861 2.509226 3.099324 3.091876 2.471209 1.784103 0.000000 5.272305 2.281440 4.886774 4.754551 2.706991 4.206685 4.818650 6.287303 6.172437 6.606412 2.723707 4.111590 2.183912 1.091151 3.445132 2.167596 3.919621 3.426624 4.841048 4.453551 4.931601 6.893570 6.838383 6.818709 6.556110 7.710097 6.402035 0.000000 5.271421 4.899892 2.263254 4.024201 2.712456 4.792490 6.039831 6.821978 5.025948 6.227223 4.076116 2.707353 2.182965 3.445049 1.091194 3.920519 2.167867 3.427272 5.316627 5.920068 6.775478 7.755052 7.238402 5.531176 4.735875 7.077714 6.130832 4.352650 0.000000 3.179473 4.663224 6.326338 6.885582 4.641471 6.576324 7.273048 8.703585 8.287688 8.856312 5.073989 5.930213 3.439910 2.168895 3.922976 1.093514 3.445220 2.183326 7.172839 6.825185 7.413699 9.308642 9.277988 8.951941 8.467266 9.946891 8.547278 2.486261 5.014016 0.000000 3.177133 6.363584 4.617045 6.404086 4.644223 6.964321 8.136349 9.100880 7.475855 8.583079 5.908701 5.061208 3.438668 3.922011 2.168294 3.444912 1.093398 2.183099 7.496730 7.867403 8.750069 9.968905 9.577057 8.013977 7.156254 9.471217 8.355685 5.013000 2.486426 4.354550 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H13IN2O2</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="-4.780762"
                                 y3="-0.033613"
                                 z3="0.147621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.018509"
                                 y3="2.416362"
                                 z3="-0.671952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.077754"
                                 y3="-2.27462"
                                 z3="0.08243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.762786"
                                 y3="-0.680846"
                                 z3="-0.371646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.617767"
                                 y3="0.078184"
                                 z3="-0.312885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.872531"
                                 y3="0.768829"
                                 z3="-0.574157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.776372"
                                 y3="1.417075"
                                 z3="0.505218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.116495"
                                 y3="0.643507"
                                 z3="0.589397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.959044"
                                 y3="-1.508187"
                                 z3="-0.168506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.877105"
                                 y3="-0.857431"
                                 z3="0.8949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.409995"
                                 y3="1.230845"
                                 z3="-0.534939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.465321"
                                 y3="-1.108538"
                                 z3="-0.175843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.183376"
                                 y3="0.050346"
                                 z3="-0.210402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.52327"
                                 y3="1.218095"
                                 z3="0.178592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.533188"
                                 y3="-1.137983"
                                 z3="-0.505285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.930845"
                                 y3="1.195261"
                                 z3="0.274794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.939924"
                                 y3="-1.160387"
                                 z3="-0.402001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.632597"
                                 y3="0.005634"
                                 z3="-0.01283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.288235"
                                 y3="0.995176"
                                 z3="-1.577776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.261373"
                                 y3="1.378183"
                                 z3="1.484516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.932969"
                                 y3="2.480295"
                                 z3="0.252213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.75521"
                                 y3="1.091885"
                                 z3="1.372071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.665542"
                                 y3="0.745212"
                                 z3="-0.369798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.503408"
                                 y3="-1.606712"
                                 z3="-1.1298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.621857"
                                 y3="-2.512779"
                                 z3="0.137672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.838088"
                                 y3="-1.403767"
                                 z3="0.924111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.406757"
                                 y3="-0.95935"
                                 z3="1.8920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.014553"
                                 y3="2.144961"
                                 z3="0.384206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.00048"
                                 y3="-2.047193"
                                 z3="-0.786782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.464047"
                                 y3="2.101745"
                                 z3="0.574387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.480518"
                                 y3="-2.083851"
                                 z3="-0.626705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 13 I 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">343.0557699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H13IN2O2/c14-9-4-6-10(7-5-9)16-12(17)11-3-1-2-8-15(11)13(16)18/h4-7,11H,1-3,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,7,16,17,14,15,9,18,13,6,11,12,1,4,5,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:31IO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s8s9;s2s5s6;s3s4s5;s5;s13;s13;s14;s15;s1s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1125487 0.0919095 0.0866122</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= 8911 NPrTT= 45252 LenC2= 8133 LenP2D= 26939.</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= 207 RedAO= T EigKep= 7.62D-04 NBF= 207</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207</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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31.</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">-773.243102754237</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-772.856552203945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.386550550293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.378677854650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.522125650705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.608526413088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229848558438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.612815195887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004288782799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.619449598767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006634402881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620160945329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000711346562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620253818000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092872672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620270801496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016983496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620273974472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003172976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620274279505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000305033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620274300922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620274304906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620274305189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620274305244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.620274305241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-773.620274305</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.619514504283e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.293835997063e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.509943622417e+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=236387491.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      149983 IEndB=      149983 NGot=   939524096 MDV=   707635958</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   707635958 LenY=   707592668</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=  21528 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523575 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=236246961.</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= 21528 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 9.53D-15 1.04D-09 XBig12= 4.95D+02 9.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 9.53D-15 1.04D-09 XBig12= 1.45D+02 1.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 9.53D-15 1.04D-09 XBig12= 5.32D-01 1.60D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 9.53D-15 1.04D-09 XBig12= 4.48D-04 2.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 9.53D-15 1.04D-09 XBig12= 8.50D-08 3.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 9.53D-15 1.04D-09 XBig12= 7.52D-12 4.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.53D-15 1.04D-09 XBig12= 2.55D-15 6.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 456 with 96 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 185.68 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">305.091 7.677 160.401 -6.458 5.761 91.552</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">460.057 28.399 351.218 -25.576 9.653 153.602</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">PT2230S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-26T07:40:39.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.77025 -18.75920 -14.07610 -14.05407 -10.04911 -10.03185 -9.97521 -9.96772 -9.95681 -9.95450 -9.92556 -9.92273 -9.92240 -9.92078 -9.91926 -9.91842 -9.91781 -1.00041 -0.97354 -0.91508 -0.87246 -0.79348 -0.75105 -0.73754 -0.70109 -0.69262 -0.65343 -0.64264 -0.60826 -0.58937 -0.57218 -0.55557 -0.53795 -0.52353 -0.49651 -0.46082 -0.45025 -0.44557 -0.42311 -0.42306 -0.41671 -0.41112 -0.39976 -0.39524 -0.38734 -0.38387 -0.37786 -0.37211 -0.35900 -0.34596 -0.33530 -0.32531 -0.32379 -0.31811 -0.31556 -0.30769 -0.28832 -0.25069 -0.24655 -0.23724 -0.23507 -0.22751 -0.22703 -0.20521</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.07499 -0.06598 -0.05174 -0.04886 0.00064 0.04173 0.04974 0.05320 0.06000 0.07134 0.07590 0.08057 0.09047 0.09336 0.09755 0.10592 0.11638 0.12262 0.13119 0.14312 0.14452 0.14851 0.15824 0.15997 0.16264 0.17077 0.17389 0.18491 0.19283 0.19832 0.20655 0.21304 0.22025 0.22254 0.23400 0.24796 0.25867 0.26083 0.27088 0.27617 0.27804 0.28520 0.29026 0.29935 0.31569 0.32179 0.32835 0.33622 0.34437 0.34990 0.35274 0.36143 0.36776 0.38540 0.38940 0.39402 0.39543 0.40218 0.40632 0.41113 0.42152 0.42552 0.43069 0.43501 0.44931 0.45501 0.46483 0.46634 0.47760 0.48125 0.49920 0.50388 0.53614 0.55335 0.57198 0.59073 0.60858 0.61699 0.63316 0.65301 0.66701 0.67866 0.68692 0.72733 0.75285 0.76153 0.77201 0.79351 0.80609 0.83702 0.84696 0.85421 0.87833 0.89485 0.91454 0.91903 0.92426 0.94309 0.95743 0.96756 0.97348 0.98611 0.99606 1.00774 1.02102 1.04389 1.06560 1.08155 1.09083 1.10458 1.11380 1.14258 1.17361 1.20567 1.22998 1.23804 1.27453 1.34202 1.37647 1.39684 1.41334 1.46347 1.51316 1.66950 1.69455 12.90532 22.27704 22.37619 22.41401 22.49338 22.52677 22.55643 22.56298 22.60004 22.61648 22.63781 22.64049 22.68391 22.76312 31.46658 31.52004 41.53307 41.53969</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="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">I O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">0.096750 -0.207895 -0.245639 -0.175299 -0.335043 -0.194610 -0.391815 -0.414435 -0.394148 -0.379336 0.141100 0.237672 0.456384 -0.332896 -0.334258 -0.158299 -0.155919 -0.367845 0.271531 0.212820 0.238076 0.234781 0.200425 0.224195 0.259384 0.214960 0.215852 0.291657 0.291901 0.249898 0.250053</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">I O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.096750 -0.207895 -0.245639 -0.175299 -0.335043 0.076921 0.059081 0.020771 0.089430 0.051476 0.141100 0.237672 0.456384 -0.041239 -0.042358 0.091599 0.094133 -0.367845</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.32243252e+00 2.28515327e-02 8.00938317e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.05091358e+02 7.67720318e+00 1.60401314e+02 -6.45788217e+00 5.76070997e+00 9.15523757e+01</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">-3.0474 -0.0004 -0.0004 -0.0003 4.3908 17.0263 31.1694 35.9660 61.7556</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">31.1001 35.8790 61.7197 80.2920 110.3241 130.5983 158.8897 181.9591 195.1447 245.4755 258.5265 313.3052 328.4447 352.2607 357.2423 376.9961 404.4865 422.3026 470.3918 503.8230 514.3970 562.1630 608.2494 621.6946 652.8850 687.0557 701.0404 710.8946 747.2437 804.6398 822.9466 829.2357 834.9056 868.4706 875.4016 928.8585 953.1719 960.5587 966.7353 984.0539 997.8710 1036.1614 1062.0940 1073.1137 1080.5742 1112.9272 1125.2246 1130.9242 1148.6692 1179.7138 1204.5542 1229.2624 1230.9103 1253.6128 1282.8760 1296.9945 1303.9268 1332.4290 1335.2927 1340.3127 1341.7670 1357.8820 1363.8785 1391.1413 1400.9423 1457.4791 1465.6467 1469.2607 1476.5722 1478.3143 1570.4567 1595.3147 1641.0348 1700.2181 2971.3452 2974.1409 2974.9688 2993.5630 3000.1762 3049.2579 3059.8125 3075.5108 3080.3193 3163.0056 3164.8294 3195.7849 3198.3525</array>
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                     </module>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="31">53 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">355.99810</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99998 -7.9E-4 0.00614 6.9E-4 0.99986 0.01682 -0.00615 -0.01682 0.99984</matrix>
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.193973</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-773.381016</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-773.365462</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-773.364518</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-773.426301</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">60.017</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">130.033</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.503</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.850</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">158.119</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">51.680</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                        <list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.941</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.263</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.923</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.937</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.893</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.563</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.864</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.770</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.884</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.037135</scalar>
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                  </module>
               </property>
               <property>
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                             dataType="xsd:string"
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               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9068</scalar>
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                        <array dataType="xsd:double" id="a1.61" size="3">-0.000019754 -0.000017498 0.000006357</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.419398"
                        y3="-2.426657"
                        z3="0.569232"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.55335"
                        y3="2.277069"
                        z3="-0.090258"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.205959"
                        y3="0.655423"
                        z3="0.383851"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.0556"
                        y3="-0.077482"
                        z3="0.244228"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.293495"
                        y3="-0.799077"
                        z3="0.560994"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.223158"
                        y3="-1.43668"
                        z3="-0.502675"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.573639"
                        y3="-0.677167"
                        z3="-0.530347"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.416923"
                        y3="1.472664"
                        z3="0.233938"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.360276"
                        y3="0.832078"
                        z3="-0.813385"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.827901"
                        y3="-1.243311"
                        z3="0.467736"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.919939"
                        y3="1.101798"
                        z3="0.156743"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.37454"
                        y3="-0.031086"
                        z3="0.098279"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.081557"
                        y3="-1.182829"
                        z3="-0.335216"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.086828"
                        y3="1.159506"
                        z3="0.394392"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.485145"
                        y3="-1.141867"
                        z3="-0.474163"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.489363"
                        y3="1.200166"
                        z3="0.248386"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.182389"
                        y3="0.049992"
                        z3="-0.184823"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.67543"
                        y3="-1.049627"
                        z3="1.572253"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.739176"
                        y3="-1.372861"
                        z3="-1.49638"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.360192"
                        y3="-2.506344"
                        z3="-0.266007"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.231324"
                        y3="-1.11764"
                        z3="-1.301716"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.091585"
                        y3="-0.803787"
                        z3="0.443076"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.932317"
                        y3="1.546237"
                        z3="1.213265"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.1004"
                        y3="2.486833"
                        z3="-0.062575"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.32763"
                        y3="1.367734"
                        z3="-0.802261"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.922162"
                        y3="0.958737"
                        z3="-1.822264"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.547813"
                        y3="-2.111689"
                        z3="-0.542454"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.552201"
                        y3="2.056859"
                        z3="0.710044"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.018716"
                        y3="-2.036149"
                        z3="-0.807831"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.026504"
                        y3="2.125287"
                        z3="0.474548"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">343.0557699999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H13IN2O2/c14-9-4-6-10(7-5-9)16-12(17)11-3-1-2-8-15(11)13(16)18/h4-7,11H,1-3,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,7,16,17,14,15,9,18,13,6,11,12,1,4,5,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:31IO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s8s9;s2s5s6;s3s4s5;s5;s13;s13;s14;s15;s1s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
