<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241072</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-1.88541"
                        y3="2.81617"
                        z3="-0.07023"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.49013"
                        y3="-1.60343"
                        z3="-0.09252"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.12412"
                        y3="0.6420"
                        z3="0.34834"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.32372"
                        y3="-0.4762"
                        z3="-0.66117"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.8977"
                        y3="-0.09373"
                        z3="-0.38496"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.06247"
                        y3="-0.81516"
                        z3="0.64475"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.37435"
                        y3="-0.7841"
                        z3="-0.13889"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.07336"
                        y3="-1.13943"
                        z3="-0.39426"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.7538"
                        y3="0.56877"
                        z3="0.12729"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.50417"
                        y3="1.2147"
                        z3="-0.11851"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8341"
                        y3="1.58922"
                        z3="0.1444"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.50337"
                        y3="-1.23924"
                        z3="0.37778"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.62723"
                        y3="-0.72696"
                        z3="0.2159"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.85812"
                        y3="0.34161"
                        z3="-1.19468"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.36696"
                        y3="-1.34139"
                        z3="-1.35395"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.5236"
                        y3="-1.61975"
                        z3="1.18242"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.04806"
                        y3="0.06612"
                        z3="1.31928"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.21551"
                        y3="-2.16832"
                        z3="-0.59257"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.11983"
                        y3="2.62104"
                        z3="0.34798"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.07277"
                        y3="-0.4437"
                        z3="-0.11761"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.55585"
                        y3="-2.12791"
                        z3="-0.26103"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.02334"
                        y3="-1.47732"
                        z3="1.31314"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.03278"
                        y3="-1.03457"
                        z3="1.18877"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.31325"
                        y3="-0.75443"
                        z3="-0.64097"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <formula concise="C10H11IO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.0102699999999</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/C10H11IO2/c1-2-3-7-4-9-10(5-8(7)11)13-6-12-9/h4-5H,2-3,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,4,8,11,13,5,10,7,9,1,2,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:24IOOCC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s2;s5s7;s3s7;s1s5;s9s10;s6;s2s3;s4;s4;s6;s6;s8;s11;s12;s12;s12;s13;s13;/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-14840.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=000241072.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">000241072</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">127 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">126.9004000 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">5 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 8 9 10 11 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">10 7 13 9 13 5 6 14 15 8 10 12 16 17 8 9 18 11 11 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">2.1154 1.3851 1.4685 1.39 1.4645 1.502 1.5382 1.1131 1.1092 1.4271 1.3921 1.5255 1.1076 1.1099 1.3726 1.4301 1.0869 1.3739 1.4143 1.0898 1.0966 1.0957 1.0963 1.098 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">7 9 5 5 5 6 6 14 4 4 8 4 4 4 12 12 16 2 2 8 5 5 7 3 3 7 1 1 5 9 9 10 6 6 6 20 20 21 2 2 2 3 3 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">13 13 6 14 15 14 15 15 8 10 10 12 16 17 16 17 17 8 9 9 7 18 18 7 11 11 5 11 11 10 19 19 20 21 22 21 22 22 3 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">106.1264 105.9656 110.8522 110.9071 110.5164 109.7697 109.8553 104.7734 117.2732 122.883 119.8425 111.4882 109.7879 109.5579 110.0315 109.8368 105.9887 128.0707 109.8545 122.0748 117.0035 120.9295 122.0667 109.9395 128.233 121.8274 122.097 114.4005 123.5023 115.7485 122.0085 122.243 111.5818 111.8836 111.0403 107.4657 107.2593 107.3715 108.1139 107.752 107.7563 107.978 107.9746 116.9806</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">13 13 7 7 7 13 13 9 9 9 6 6 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 10 10 4 4 8 8 4 4 4 16 16 16 17 17 17 2 2 9 9 2 2 8 8 3 3 7 7 1 1 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">7 7 13 13 13 9 9 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">8 9 3 23 24 7 11 2 23 24 8 10 8 10 8 10 12 16 17 12 16 17 12 16 17 7 18 7 18 1 11 1 11 20 21 22 20 21 22 20 21 22 5 18 5 18 3 11 3 11 10 19 10 19 9 19 9 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">179.9325 -0.0599 0.0327 116.5012 -116.4341 -0.0439 179.9067 0.0071 -116.3146 116.3322 90.5349 -89.0608 -147.259 33.1453 -31.5114 148.8928 -178.5925 -56.3935 59.6129 58.5406 -179.2605 -63.254 -56.1607 66.0382 -177.9553 -179.8894 -0.0855 -0.2807 179.5231 0.1244 179.9416 -179.4613 0.3558 -60.2958 60.1492 -179.9008 177.6458 -61.9093 58.0408 61.3373 -178.2178 -58.2678 -179.9369 0.2616 0.0547 -179.7467 0.0676 -179.8867 -179.9254 0.1203 179.9931 -0.0142 -0.0615 179.9312 179.6535 -0.3392 -0.1764 179.8309</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">137</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4950 NPrTT= 24822 LenC2= 4650 LenP2D= 16110.</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= 153 RedAO= T EigKep= 4.45D-04 NBF= 153</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153</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 4 out of a maximum of 137</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="66">0.00261 0.00427 0.00696 0.01003 0.01478 0.01798 0.01936 0.02030 0.02045 0.02049 0.02127 0.02215 0.02258 0.03560 0.04085 0.04823 0.05503 0.05531 0.05565 0.07327 0.08241 0.09341 0.10109 0.11539 0.11823 0.12136 0.12851 0.13981 0.15420 0.16000 0.16003 0.16007 0.16161 0.21205 0.22102 0.22169 0.23232 0.24178 0.24997 0.25000 0.25026 0.25195 0.28816 0.30075 0.32083 0.32281 0.32635 0.32707 0.32869 0.33511 0.33906 0.33921 0.34092 0.34118 0.34241 0.34882 0.35176 0.35409 0.38501 0.39184 0.40227 0.45233 0.46018 0.46653 0.48512 0.51178</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.92204840D-06.</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">0.00318098 0.00000477 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000320 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="127">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="127">4.09111 2.67581 2.81452 2.67663 2.81335 2.87323 2.93770 2.09048 2.09250 2.70726 2.68252 2.91543 2.09382 2.09205 2.63149 2.66360 2.06694 2.63448 2.69169 2.06246 2.09082 2.09157 2.08860 2.08569 2.08563 1.84230 1.84036 1.96764 1.92488 1.90883 1.89654 1.89636 1.86665 2.06231 2.16312 2.05736 1.95671 1.90342 1.90372 1.92075 1.91631 1.86032 2.22983 1.92876 2.12457 2.07538 2.09200 2.11581 1.93201 2.22782 2.12335 2.11217 2.01809 2.15293 2.03278 2.12065 2.12975 1.93659 1.94212 1.93947 1.88000 1.88141 1.88164 1.88134 1.90221 1.90219 1.90289 1.90263 1.97056 3.13509 0.00150 -0.00246 2.06051 -2.06511 -0.00162 -3.13795 0.00250 -2.06003 2.06486 1.58128 -1.52929 -2.57857 0.59404 -0.53042 2.64220 3.12993 -1.02163 1.00372 0.99064 3.12226 -1.13558 -1.03446 1.09717 3.12252 -3.10973 0.03434 0.00275 -3.13637 -0.02926 3.11155 -3.13992 0.00090 -1.05201 1.04105 3.13811 3.10946 -1.08067 1.01639 1.06699 -3.12314 -1.02608 -3.13730 0.00178 -0.00452 3.13456 0.00008 3.13678 -3.13408 0.00262 3.13684 -0.00152 0.00103 -3.13733 3.13808 -0.00676 -0.00277 3.13557</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="127">0.00010 0.00012 -0.00020 -0.00001 0.00005 -0.00001 0.00015 0.00005 -0.00003 -0.00014 0.00037 0.00008 -0.00005 -0.00004 0.00026 -0.00003 -0.00009 0.00029 -0.00016 -0.00006 -0.00011 -0.00012 -0.00005 -0.00008 -0.00010 -0.00002 -0.00008 -0.00003 0.00007 0.00006 -0.00001 -0.00003 -0.00007 0.00014 -0.00021 0.00007 0.00006 -0.00004 0.00003 0.00001 -0.00005 0.00000 -0.00005 -0.00004 0.00009 -0.00009 0.00019 -0.00011 0.00004 0.00003 -0.00008 -0.00008 0.00011 -0.00003 0.00004 -0.00016 0.00012 -0.00001 -0.00002 0.00012 0.00001 -0.00005 -0.00005 0.00009 -0.00005 -0.00005 -0.00008 -0.00009 0.00018 0.00001 0.00001 -0.00001 -0.00009 0.00007 -0.00001 -0.00001 0.00001 0.00007 -0.00005 0.00002 0.00002 0.00004 0.00004 0.00004 0.00004 0.00000 0.00002 0.00000 -0.00006 -0.00005 -0.00006 0.00004 0.00005 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="127">-0.00011 0.00052 0.00008 0.00042 0.00024 -0.00022 0.00003 -0.00004 -0.00008 -0.00039 0.00040 0.00001 -0.00005 -0.00004 0.00001 -0.00081 -0.00001 0.00017 -0.00064 -0.00006 -0.00011 -0.00011 -0.00010 0.00001 0.00001 -0.00015 -0.00019 -0.00019 0.00014 -0.00012 -0.00002 -0.00015 0.00036 0.00016 0.00008 -0.00023 -0.00035 0.00003 0.00007 -0.00001 0.00007 0.00023 -0.00024 0.00012 0.00012 0.00000 0.00020 -0.00020 0.00019 -0.00028 0.00009 -0.00024 0.00005 0.00019 -0.00017 0.00004 0.00013 -0.00009 -0.00005 -0.00009 0.00003 0.00013 0.00009 0.00002 0.00002 0.00001 -0.00005 -0.00005 0.00004 0.00001 0.00007 -0.00014 -0.00017 -0.00010 -0.00011 0.00006 0.00016 0.00014 0.00016 0.00109 0.00100 0.00103 0.00094 0.00149 0.00140 -0.00072 -0.00095 -0.00062 -0.00076 -0.00098 -0.00066 -0.00110 -0.00132 -0.00100 0.00004 0.00012 0.00013 0.00021 -0.00011 0.00004 -0.00021 -0.00006 -0.00023 -0.00029 -0.00027 -0.00003 -0.00008 -0.00007 -0.00034 -0.00039 -0.00038 0.00000 -0.00008 -0.00007 -0.00014 0.00003 -0.00014 0.00009 -0.00008 -0.00005 -0.00002 0.00015 0.00018 0.00006 0.00003 -0.00008 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="127">0.00074 0.00020 -0.00054 -0.00008 0.00016 0.00000 0.00061 0.00017 -0.00005 -0.00026 0.00075 0.00030 -0.00015 -0.00012 0.00062 0.00016 -0.00023 0.00064 -0.00024 -0.00012 -0.00023 -0.00026 -0.00009 -0.00023 -0.00029 -0.00021 -0.00048 0.00020 0.00078 0.00057 -0.00010 -0.00039 -0.00115 0.00069 -0.00099 0.00029 0.00042 -0.00039 0.00044 0.00004 -0.00024 -0.00031 -0.00028 -0.00010 0.00038 -0.00037 0.00108 -0.00071 0.00025 0.00010 -0.00035 -0.00043 0.00056 -0.00012 0.00017 -0.00097 0.00081 -0.00007 -0.00017 0.00082 0.00001 -0.00030 -0.00032 0.00053 -0.00043 -0.00037 -0.00070 -0.00069 0.00162 0.00070 0.00078 -0.00121 -0.00198 -0.00049 -0.00074 -0.00066 0.00120 0.00179 0.00068 0.00426 0.00462 0.00484 0.00520 0.00423 0.00459 -0.00024 -0.00018 -0.00052 -0.00130 -0.00124 -0.00158 0.00034 0.00040 0.00006 0.00090 0.00008 0.00054 -0.00028 -0.00190 -0.00074 -0.00155 -0.00039 -0.00166 -0.00182 -0.00178 -0.00148 -0.00163 -0.00160 -0.00099 -0.00114 -0.00111 -0.00026 0.00057 -0.00035 0.00048 -0.00002 -0.00010 0.00005 -0.00003 0.00010 0.00020 0.00019 0.00029 0.00113 0.00102 0.00003 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="127">0.00063 0.00073 -0.00045 0.00033 0.00040 -0.00022 0.00063 0.00013 -0.00013 -0.00066 0.00115 0.00031 -0.00020 -0.00016 0.00063 -0.00065 -0.00024 0.00081 -0.00088 -0.00018 -0.00035 -0.00037 -0.00019 -0.00021 -0.00028 -0.00036 -0.00066 0.00001 0.00092 0.00045 -0.00012 -0.00054 -0.00079 0.00085 -0.00091 0.00006 0.00007 -0.00036 0.00051 0.00003 -0.00017 -0.00008 -0.00052 0.00002 0.00050 -0.00037 0.00129 -0.00092 0.00044 -0.00019 -0.00025 -0.00068 0.00061 0.00007 0.00000 -0.00094 0.00094 -0.00016 -0.00022 0.00073 0.00004 -0.00018 -0.00023 0.00055 -0.00040 -0.00035 -0.00075 -0.00074 0.00166 0.00071 0.00085 -0.00135 -0.00215 -0.00058 -0.00085 -0.00059 0.00135 0.00193 0.00083 0.00535 0.00562 0.00587 0.00614 0.00572 0.00599 -0.00096 -0.00112 -0.00114 -0.00206 -0.00222 -0.00223 -0.00076 -0.00093 -0.00094 0.00094 0.00020 0.00067 -0.00007 -0.00201 -0.00070 -0.00175 -0.00045 -0.00190 -0.00210 -0.00205 -0.00151 -0.00171 -0.00166 -0.00133 -0.00153 -0.00148 -0.00026 0.00049 -0.00042 0.00034 0.00000 -0.00024 0.00014 -0.00010 0.00005 0.00018 0.00034 0.00046 0.00119 0.00105 -0.00005 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="127">4.09174 2.67654 2.81406 2.67697 2.81375 2.87301 2.93833 2.09061 2.09237 2.70661 2.68367 2.91574 2.09362 2.09189 2.63212 2.66294 2.06670 2.63528 2.69081 2.06228 2.09047 2.09120 2.08841 2.08548 2.08535 1.84194 1.83970 1.96765 1.92580 1.90928 1.89643 1.89582 1.86586 2.06315 2.16221 2.05742 1.95678 1.90307 1.90423 1.92078 1.91614 1.86024 2.22930 1.92879 2.12507 2.07501 2.09329 2.11489 1.93245 2.22763 2.12310 2.11149 2.01870 2.15300 2.03277 2.11972 2.13069 1.93643 1.94190 1.94021 1.88004 1.88123 1.88140 1.88190 1.90181 1.90183 1.90214 1.90189 1.97222 3.13580 0.00235 -0.00381 2.05835 -2.06569 -0.00247 -3.13854 0.00385 -2.05810 2.06569 1.58663 -1.52367 -2.57270 0.60019 -0.52470 2.64818 3.12897 -1.02275 1.00258 0.98858 3.12004 -1.13781 -1.03522 1.09624 3.12158 -3.10879 0.03454 0.00342 -3.13644 -0.03127 3.11085 3.14152 0.00045 -1.05390 1.03895 3.13606 3.10795 -1.08239 1.01473 1.06566 -3.12467 -1.02756 -3.13756 0.00227 -0.00494 3.13489 0.00008 3.13654 -3.13394 0.00252 3.13689 -0.00134 0.00137 -3.13686 3.13927 -0.00571 -0.00282 3.13538</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">0.000369 0.000083 0.009561 0.003181</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">-2.911838e-06</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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 8 9 10 11 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">10 7 13 9 13 5 6 14 15 8 10 12 16 17 8 9 18 11 11 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">2.1649 1.416 1.4894 1.4164 1.4888 1.5204 1.5546 1.1062 1.1073 1.4326 1.4195 1.5428 1.108 1.1071 1.3925 1.4095 1.0938 1.3941 1.4244 1.0914 1.1064 1.1068 1.1052 1.1037 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-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 =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">7 9 5 5 5 6 6 14 4 4 8 4 4 4 12 12 16 2 2 8 5 5 7 3 3 7 1 1 5 9 9 10 6 6 6 20 20 21 2 2 2 3 3 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">13 13 6 14 15 14 15 15 8 10 10 12 16 17 16 17 17 8 9 9 7 18 18 7 11 11 5 11 11 10 19 19 20 21 22 21 22 22 3 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">105.556 105.445 112.7376 110.2872 109.3678 108.6639 108.6534 106.9513 118.1614 123.9377 117.878 112.1111 109.0582 109.0752 110.0509 109.7965 106.5884 127.7596 110.5099 121.7288 118.9103 119.8629 121.2267 110.6958 127.6444 121.6591 121.0183 115.6281 123.3536 116.4696 121.5045 122.0255 110.9583 111.2753 111.1237 107.7162 107.7966 107.8098 107.793 108.9889 108.9872 109.0274 109.0128 112.9046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">13 13 7 7 7 13 13 9 9 9 6 6 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 10 10 4 4 8 8 4 4 4 16 16 16 17 17 17 2 2 9 9 2 2 8 8 3 3 7 7 1 1 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">7 7 13 13 13 9 9 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">8 9 3 23 24 7 11 2 23 24 8 10 8 10 8 10 12 16 17 12 16 17 12 16 17 7 18 7 18 1 11 1 11 20 21 22 20 21 22 20 21 22 5 18 5 18 3 11 3 11 10 19 10 19 9 19 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">179.6276 0.0861 -0.141 118.0583 -118.3219 -0.0928 -179.7914 0.1433 -118.0312 118.3078 90.6009 -87.6217 -147.7412 34.0362 -30.3908 151.3866 179.3318 -58.5351 57.5088 56.7592 178.8924 -65.0637 -59.27 62.8631 178.9071 -178.1742 1.9676 0.1576 -179.7006 -1.6767 178.2787 180.0961 0.0514 -60.2756 59.6476 179.8005 178.1589 -61.9179 58.2349 61.1339 -178.9429 -58.79 -179.7543 0.1018 -0.2593 179.5969 0.0044 179.724 -179.5694 0.1502 179.7278 -0.0868 0.0591 -179.7556 179.7989 -0.3875 -0.1587</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="-1.885409"
                                 y3="2.816171"
                                 z3="-0.070226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.490126"
                                 y3="-1.603434"
                                 z3="-0.092521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.124122"
                                 y3="0.641996"
                                 z3="0.348335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.323718"
                                 y3="-0.476201"
                                 z3="-0.661167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.897702"
                                 y3="-0.093731"
                                 z3="-0.384958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.062474"
                                 y3="-0.815162"
                                 z3="0.644746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.374349"
                                 y3="-0.7841"
                                 z3="-0.138888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.073361"
                                 y3="-1.139435"
                                 z3="-0.394262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.753803"
                                 y3="0.56877"
                                 z3="0.127288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.504167"
                                 y3="1.214697"
                                 z3="-0.118512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.8341"
                                 y3="1.589224"
                                 z3="0.144397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.503369"
                                 y3="-1.239235"
                                 z3="0.37778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.627233"
                                 y3="-0.726958"
                                 z3="0.215903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.858122"
                                 y3="0.341614"
                                 z3="-1.194684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.366957"
                                 y3="-1.341388"
                                 z3="-1.353948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.523603"
                                 y3="-1.619748"
                                 z3="1.182421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.048062"
                                 y3="0.066119"
                                 z3="1.319279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.215509"
                                 y3="-2.168315"
                                 z3="-0.592571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.119828"
                                 y3="2.621038"
                                 z3="0.347981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.072772"
                                 y3="-0.443704"
                                 z3="-0.117608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.555851"
                                 y3="-2.127909"
                                 z3="-0.261033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.023338"
                                 y3="-1.477315"
                                 z3="1.313144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.032784"
                                 y3="-1.034569"
                                 z3="1.188772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.313247"
                                 y3="-0.754425"
                                 z3="-0.640967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H11IO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.0102699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11IO2/c1-2-3-7-4-9-10(5-8(7)11)13-6-12-9/h4-5H,2-3,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,4,8,11,13,5,10,7,9,1,2,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:24IOOCC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s2;s5s7;s3s7;s1s5;s9s10;s6;s2s3;s4;s4;s6;s6;s8;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.219221 0.000000 5.477009 2.374502 0.000000 3.373580 4.976656 5.652293 0.000000 3.089037 3.720497 4.153803 1.502031 0.000000 3.883716 5.656527 6.362793 1.538201 2.503396 0.000000 4.857230 1.385069 2.309295 3.747436 2.387336 4.505602 0.000000 4.425901 2.479334 3.609999 2.501421 1.427076 3.319360 1.372607 0.000000 4.281785 2.304118 1.389963 4.282500 2.780608 5.037812 1.430067 2.452318 0.000000 2.115391 4.111974 3.702758 2.542514 1.392066 3.353778 2.743069 2.439573 2.361370 0.000000 2.991186 3.604389 2.486570 3.858332 2.472184 4.605943 2.450467 2.883480 1.373853 1.414337 0.000000 4.847756 7.018746 7.856113 2.532293 3.859376 1.525545 5.917910 4.642463 6.517962 4.718231 6.045099 0.000000 6.559333 1.468451 1.464477 6.020461 4.608367 6.704019 2.281365 3.629386 2.279584 4.577152 3.629243 8.148332 0.000000 2.886868 5.796700 6.185336 1.113126 2.165278 2.182520 4.505080 3.380499 4.803026 2.731579 4.120943 2.771022 6.722457 0.000000 4.377799 5.025049 6.081408 1.109218 2.157383 2.180696 3.972947 2.630006 4.777387 3.395565 4.591328 2.752013 6.226738 1.760427 0.000000 4.653364 5.173318 6.140683 2.178640 2.725612 1.107626 4.199785 3.075850 4.919260 3.715458 4.759114 2.170648 6.289993 3.099915 2.556402 0.000000 3.293216 5.954168 6.274569 2.177373 2.748458 1.109891 4.733587 3.759370 4.973068 3.139725 4.332595 2.169859 6.812193 2.536136 3.096954 1.770857 0.000000 5.282661 2.808843 4.465007 2.704164 2.193716 3.386323 2.156276 1.086907 3.447901 3.428239 3.970378 4.493386 4.183038 3.694007 2.427392 2.962907 4.083041 0.000000 3.040464 4.462950 2.816701 4.740177 3.460867 5.420995 3.449172 3.973308 2.159267 2.198356 1.089829 6.820773 4.184926 4.837321 5.545724 5.652888 4.984209 5.060204 0.000000 4.559420 7.651342 8.281601 2.802465 4.198234 2.181848 6.456136 5.200314 6.905592 4.860293 6.252406 1.096585 8.711002 2.584858 3.107380 3.093771 2.534564 5.176184 6.925151 0.000000 5.622419 7.067479 8.186922 2.805470 4.187516 2.184929 6.081777 4.735444 6.872744 5.254471 6.559956 1.095709 8.315828 3.138874 2.569890 2.543977 3.095896 4.353173 7.425411 1.767576 0.000000 5.494937 7.644864 8.473691 3.491143 4.671052 2.174900 6.596919 5.385698 7.177908 5.451557 6.714105 1.096337 8.752106 3.779665 3.766725 2.507200 2.506779 5.217705 7.447585 1.765743 1.766310 0.000000 7.172049 2.084493 2.083956 6.643731 5.260370 7.119466 2.982062 4.265445 2.981811 5.229925 4.266918 8.577034 1.097985 7.420197 6.893203 6.582453 7.167072 4.744108 4.749285 9.217749 8.778495 9.067791 0.000000 7.176227 2.084557 2.083921 6.642825 5.258902 7.487190 2.981625 4.264473 2.981915 5.230476 4.267781 8.888510 1.097996 7.275743 6.743737 7.128537 7.661901 4.744582 4.750757 9.405733 8.982856 9.566240 1.872187 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7370399 0.3192874 0.2288052</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-9.94916 -9.92452 -9.92185 -9.91740 -9.89789 -9.89191 -9.87755 -1.05392 -0.96716 -0.80849 -0.73718 -0.71478 -0.69329 -0.65305 -0.63549 -0.59405 -0.57441 -0.56002 -0.52719 -0.48065 -0.48036 -0.46729 -0.44622 -0.41981 -0.41128 -0.39193 -0.38082 -0.38009 -0.36089 -0.34231 -0.33231 -0.32922 -0.32822 -0.31534 -0.30848 -0.30235 -0.28869 -0.28158 -0.24105 -0.23387 -0.22052 -0.18402</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="106">-0.05829 -0.04428 -0.03277 0.03057 0.03590 0.04029 0.04275 0.05810 0.08102 0.09413 0.09693 0.10237 0.11875 0.13125 0.13527 0.14252 0.15973 0.16754 0.17882 0.18123 0.18465 0.18682 0.19868 0.21338 0.21851 0.22741 0.23986 0.24511 0.25173 0.25482 0.26834 0.27552 0.28179 0.30522 0.31283 0.31427 0.32431 0.33413 0.34076 0.34854 0.36865 0.37536 0.38181 0.40109 0.40717 0.41441 0.42336 0.43619 0.44592 0.45236 0.45772 0.47686 0.50850 0.53053 0.54915 0.55345 0.56902 0.61739 0.62956 0.65118 0.67527 0.72549 0.74249 0.77371 0.77905 0.81135 0.81316 0.82362 0.87345 0.88055 0.92556 0.94055 0.96980 0.97718 1.00529 1.02622 1.04584 1.05926 1.07970 1.09086 1.12073 1.12247 1.12676 1.15217 1.17446 1.19974 1.24655 1.28412 1.31493 1.37454 1.42672 1.75013 1.76624 13.57689 22.28361 22.45289 22.50085 22.55207 22.56090 22.64922 22.66997 22.68283 22.70264 22.79362 41.52585 41.54524</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="153">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</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="153">1.03544 0.96612 0.93236 0.85343 1.05671 0.61656 0.51246 0.85307 0.02651 0.02638 0.03344 1.13234 0.85931 0.95052 0.89759 0.96476 1.15026 1.31857 0.15785 0.36401 0.45525 1.13235 0.85931 0.95081 0.89735 1.02644 1.07990 1.32632 0.23785 0.27457 0.46115 1.17425 0.81414 0.72155 0.69103 0.86675 0.92952 0.88766 0.08428 0.28289 0.13865 1.17435 0.81394 0.75483 0.36264 0.91690 0.89447 0.78967 -0.12075 -0.44124 0.14856 1.17430 0.81427 0.72699 0.59594 0.86793 0.91862 0.87090 0.06837 0.18378 0.12385 1.17435 0.81390 0.77453 0.28908 0.87476 0.84821 0.85822 -0.04936 0.03297 0.19515 1.17427 0.81405 0.74458 0.54113 0.89828 0.94022 0.81845 0.11941 0.22358 0.25037 1.17434 0.81394 0.77372 0.29798 0.77039 0.95289 0.85864 -0.02295 0.00728 0.19883 1.17443 0.81389 0.73214 0.76524 0.85422 0.85410 0.85360 0.15938 0.08099 0.30934 1.17428 0.81407 0.74840 0.50878 0.89348 0.94660 0.81603 -0.03536 0.17051 0.22044 1.17422 0.81435 0.72643 0.67576 0.87920 0.91974 0.92216 0.14128 0.22211 0.22707 1.17458 0.81395 0.77974 0.60941 0.82836 0.66342 1.01974 0.05799 0.05608 0.21424 0.50725 0.26116 0.51362 0.27276 0.51475 0.27097 0.51200 0.26393 0.51341 0.21486 0.51011 0.21305 0.51443 0.26274 0.51508 0.27273 0.51473 0.26065 0.51672 0.24249 0.51668 0.24227</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9503 -1.6407 0.0897</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8981</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.4003 -93.1620 -92.8732</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4751 1.0242 0.3136</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.7449 -4.0169 -3.7280 -0.4751 1.0242 0.3136</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">153.8670 -103.5424 3.2312 26.5457 -52.9598 1.1498 41.6663 -43.2665 1.6901 -4.1621</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3113.7633 -1527.6241 -209.0936 82.7669 -4.6945 200.5704 21.6338 -2.7833 5.8732 -812.2766 -570.4198 -304.6366 -13.6342 6.0347 67.8014</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="-1.927692"
                                 y3="2.864012"
                                 z3="-0.090769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.547091"
                                 y3="-1.614123"
                                 z3="-0.102003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.183941"
                                 y3="0.660614"
                                 z3="0.356027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.351047"
                                 y3="-0.498809"
                                 z3="-0.654967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.908137"
                                 y3="-0.09102"
                                 z3="-0.403019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.116589"
                                 y3="-0.83936"
                                 z3="0.654474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.415385"
                                 y3="-0.763987"
                                 z3="-0.140759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.094395"
                                 y3="-1.114403"
                                 z3="-0.407821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.789107"
                                 y3="0.568305"
                                 z3="0.127676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.497243"
                                 y3="1.239392"
                                 z3="-0.126935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.853687"
                                 y3="1.601894"
                                 z3="0.142231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.582965"
                                 y3="-1.23506"
                                 z3="0.383684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.701166"
                                 y3="-0.72852"
                                 z3="0.217475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.891961"
                                 y3="0.310106"
                                 z3="-1.181107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.371656"
                                 y3="-1.385385"
                                 z3="-1.318052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.591117"
                                 y3="-1.663095"
                                 z3="1.17697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.083339"
                                 y3="0.036196"
                                 z3="1.331147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.185456"
                                 y3="-2.149955"
                                 z3="-0.621503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.146472"
                                 y3="2.633257"
                                 z3="0.346516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.131115"
                                 y3="-0.40972"
                                 z3="-0.108754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.644433"
                                 y3="-2.121288"
                                 z3="-0.276503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.110441"
                                 y3="-1.477003"
                                 z3="1.324315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.142138"
                                 y3="-1.04579"
                                 z3="1.178224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.42171"
                                 y3="-0.76226"
                                 z3="-0.617846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H11IO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.0102699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11IO2/c1-2-3-7-4-9-10(5-8(7)11)13-6-12-9/h4-5H,2-3,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,4,8,11,13,5,10,7,9,1,2,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:24IOOCC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s2;s5s7;s3s7;s1s5;s9s10;s6;s2s3;s4;s4;s6;s6;s8;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.330680 0.000000 5.584209 2.406200 0.000000 3.436003 5.053855 5.744777 0.000000 3.141530 3.788014 4.229209 1.520447 0.000000 3.960281 5.766263 6.483492 1.554562 2.560384 0.000000 4.933664 1.415977 2.324667 3.810609 2.433191 4.601833 0.000000 4.474052 2.521699 3.644097 2.533816 1.432621 3.393307 1.392525 0.000000 4.374081 2.321699 1.416414 4.346508 2.826919 5.130778 1.409514 2.447511 0.000000 2.164921 4.172666 3.757572 2.595525 1.419526 3.434063 2.769813 2.443212 2.396367 0.000000 3.063218 3.642805 2.522261 3.913924 2.503454 4.688839 2.448057 2.873561 1.394104 1.424384 0.000000 4.906931 7.156625 7.994946 2.569498 3.928370 1.542778 6.039631 4.745390 6.627289 4.803829 6.137083 0.000000 6.684709 1.489378 1.488761 6.119085 4.694367 6.832645 2.313954 3.680855 2.312096 4.649508 3.680302 8.301266 0.000000 2.939573 5.869447 6.277118 1.106234 2.168382 2.177403 4.559520 3.397869 4.867440 2.776604 4.177298 2.774095 6.819390 0.000000 4.445301 5.071998 6.152504 1.107304 2.157441 2.178055 4.014203 2.642604 4.818607 3.438261 4.632396 2.794350 6.298291 1.778808 0.000000 4.747841 5.295219 6.278922 2.183847 2.792885 1.108000 4.312408 3.166164 5.026582 3.809056 4.857727 2.186315 6.433263 3.089426 2.520004 0.000000 3.369556 6.039803 6.373348 2.183376 2.784784 1.107064 4.800554 3.800774 5.047000 3.203370 4.400580 2.182351 6.917699 2.534378 3.089602 1.775851 0.000000 5.334504 2.832633 4.495297 2.723452 2.192992 3.455043 2.171338 1.093775 3.442253 3.439402 3.967301 4.602773 4.222580 3.700030 2.418516 3.042818 4.121872 0.000000 3.113672 4.494790 2.835964 4.800567 3.493552 5.507050 3.442531 3.964952 2.173682 2.206539 1.091405 6.913154 4.224293 4.903020 5.594416 5.754813 5.060190 5.058676 0.000000 4.580346 7.772096 8.396535 2.834619 4.245198 2.196684 6.556157 5.281285 6.992990 4.918605 6.318817 1.106413 8.844051 2.584938 3.166850 3.110567 2.542744 5.267910 6.991072 0.000000 5.680528 7.211496 8.332017 2.834659 4.254163 2.200991 6.211447 4.846395 6.984819 5.340012 6.653326 1.106809 8.475425 3.130678 2.606126 2.557075 3.110674 4.472396 7.518539 1.787307 0.000000 5.565678 7.790442 8.619963 3.533932 4.750157 2.197891 6.726161 5.497462 7.295135 5.546759 6.815259 1.105239 8.912336 3.793752 3.806762 2.530482 2.529617 5.338029 7.549788 1.786954 1.787424 0.000000 7.330739 2.122771 2.122725 6.769138 5.377470 7.280525 3.042090 4.347927 3.040676 5.333793 4.347116 8.763249 1.103701 7.542110 6.983997 6.761493 7.307639 4.815211 4.816755 9.383715 8.970883 9.263774 0.000000 7.330932 2.122725 2.122515 6.777981 5.376242 7.645306 3.043946 4.346697 3.042500 5.333264 4.347152 9.072529 1.103669 7.413300 6.857725 7.294698 7.794990 4.811620 4.815258 9.572875 9.173790 9.754218 1.839679 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7189919 0.3073034 0.2210207</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= 151 151 151 151 151 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4950 NPrTT= 24822 LenC2= 4636 LenP2D= 16003.</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= 153 RedAO= T EigKep= 4.83D-04 NBF= 153</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153</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= 151 151 151 151 151 MxSgAt= 24 MxSgA2= 24.</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">-548.590376368335</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.625303060636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034926692301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.769239446269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143936385633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.774933406737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005693960468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.802390758758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027457352021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.803023880480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000633121722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.803086329694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062449214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.803104507644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018177950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.803107259165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002751521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.803107391883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.803107403280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.803107405506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.803107405596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.803107405607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.803107405608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-548.803107406</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.387316672994e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.750931687436e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.251085009131e+02</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=71318587.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       90661 IEndB=       90661 NGot=   939524096 MDV=   870031565</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   870031565 LenY=   870007715</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=  11781 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">3.73876192e-01 -6.45496763e-01 3.52806135e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">53 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011135833 0.011085982 -0.000204300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006069851 -0.016682049 -0.001695533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010356787 0.011956372 0.003356348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006216498 0.001208064 -0.007953706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007274133 -0.012098993 -0.009263670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001276469 0.000787377 0.004569448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003106739 0.020444675 0.004467559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005640601 0.002393169 -0.000065567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007425879 -0.019150116 -0.004169951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004271280 0.008970779 0.002136952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001355454 0.008546565 0.002050486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005040132 -0.000876299 0.003671827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006396401 -0.003117050 0.000441196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001210244 -0.001751875 0.004037421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001213183 -0.001262035 0.002890703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000847261 -0.000435604 -0.000900135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000360309 -0.000851864 -0.001524532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001476622 -0.003363832 -0.001362499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000777670 0.000585036 0.000174317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002433282 0.005042764 -0.003054249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000619184 -0.005644375 -0.004306532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003331265 -0.001521209 0.005091069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007488484 -0.001992545 -0.000119102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007177867 -0.002272939 0.001732449</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020444675</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006168165</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">-548.809274548164</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809357338966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082790802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809346784993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010553973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809363355405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016570412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809363610802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000255397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809363638038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809363647111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809363647221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809363647267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809363647262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-548.809363647</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">5.381961041357e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.731146970134e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.155666650400e+02</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=71318587.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       90661 IEndB=       90661 NGot=   939524096 MDV=   870031565</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   870031565 LenY=   870007715</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=  11781 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="153">O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.381961041357D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT622S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-21T17:12:35.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">I O O C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.087534 -0.250473 -0.246047 -0.590737 0.706635 -0.344928 0.188200 -0.524336 0.174943 -0.597327 -0.257241 -0.702318 -0.217526 0.231588 0.213625 0.214282 0.224063 0.271730 0.276836 0.222830 0.212196 0.224622 0.240796 0.241053</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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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="153">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="153">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="153">1.03642 0.96337 0.92049 0.85389 1.05734 0.61686 0.53086 0.85791 0.02646 0.02604 0.03352 1.13241 0.85925 0.95402 0.90947 0.95068 1.13583 1.31896 0.17273 0.37087 0.46267 1.13241 0.85925 0.95433 0.90864 1.01067 1.06935 1.32524 0.24664 0.28745 0.46829 1.17427 0.81416 0.72207 0.69225 0.85768 0.93016 0.88622 0.08445 0.27318 0.14028 1.17440 0.81397 0.75504 0.38944 0.90992 0.88248 0.78287 -0.11864 -0.42697 0.15989 1.17432 0.81428 0.72673 0.60420 0.85932 0.91953 0.86695 0.06675 0.18403 0.12722 1.17437 0.81393 0.77214 0.30675 0.86565 0.84411 0.85711 -0.04525 0.01879 0.19616 1.17431 0.81406 0.74496 0.55586 0.89004 0.93625 0.81226 0.11713 0.21874 0.25424 1.17437 0.81395 0.77192 0.31953 0.76298 0.94968 0.85486 -0.02163 -0.00727 0.20070 1.17451 0.81389 0.73476 0.76517 0.84239 0.83506 0.84195 0.15814 0.09732 0.30158 1.17431 0.81410 0.74917 0.52219 0.88462 0.94266 0.81154 -0.02854 0.16029 0.22424 1.17426 0.81438 0.72516 0.68564 0.87016 0.91445 0.91670 0.14061 0.22174 0.22530 1.17463 0.81399 0.77811 0.62016 0.82348 0.65516 1.01125 0.06243 0.05625 0.20561 0.50948 0.25953 0.51403 0.27410 0.51429 0.27528 0.51299 0.26394 0.51064 0.22571 0.50890 0.21783 0.51056 0.27015 0.51072 0.28065 0.51084 0.26701 0.51430 0.24636 0.51428 0.24615</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">I O O C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.076836 -0.266885 -0.262275 -0.574719 0.677623 -0.343324 0.196233 -0.517841 0.180908 -0.564784 -0.254570 -0.688397 -0.201056 0.230987 0.211874 0.210437 0.223064 0.263652 0.273265 0.219287 0.208624 0.222151 0.239342 0.239567</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.19731695e-01 -6.43748189e-01 3.81968251e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8127 -1.6362 0.0971</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8295</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.6296 -93.2699 -93.3962</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5295 1.0577 0.3380</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4690 -4.1713 -4.2976 -0.5295 1.0577 0.3380</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">157.0656 -106.9068 4.9968 25.8415 -55.3309 2.5930 41.3696 -44.5582 2.0821 -4.1653</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3199.1746 -1566.8259 -212.0596 80.6076 -5.5370 208.3747 25.2486 -4.6433 9.8513 -836.8038 -593.6905 -312.0152 -14.8432 6.5286 71.3443</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">-548.8093636</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.087E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.692E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.2964578,-3.1012911,-3.1951666,-0.3936813,0.7863771,0.2512829</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H11I1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3197317 -0.6437482 0.0381968</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-1.92769231"
                        y3="2.86401228"
                        z3="-0.09076932">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000098929 0.000047042 -0.000039881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000278117 0.000013238 0.000015423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000046726 0.000110999 -0.000000749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000305834 0.000168444 0.000033455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000145013 -0.000554466 -0.000054518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010658 0.000019341 0.000043169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000052833 0.000247854 0.000070509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000520408 -0.000096515 -0.000202263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000374936 -0.000224733 0.000027732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000255348 0.000377360 0.000197157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000545323 0.000171552 -0.000050785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000086917 -0.000020366 0.000011206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000136801 -0.000300639 -0.000025630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000096550 -0.000076280 -0.000128912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000104273 0.000026487 0.000006461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004253 0.000053859 -0.000020338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000022471 -0.000059008 0.000007237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000161247 0.000045009 0.000050557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000107304 -0.000089670 0.000005015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000039752 -0.000079534 0.000069998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007433 0.000080407 0.000076390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000045197 -0.000022632 -0.000088154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000194178 0.000076536 0.000022603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000182187 0.000085715 -0.000025682</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.54709096"
                        y3="-1.61412301"
                        z3="-0.10200277"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.183941"
                        y3="0.66061412"
                        z3="0.35602658"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.35104721"
                        y3="-0.49880876"
                        z3="-0.65496688"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.90813685"
                        y3="-0.09102044"
                        z3="-0.4030191"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.11658911"
                        y3="-0.83935996"
                        z3="0.65447371"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.41538458"
                        y3="-0.76398731"
                        z3="-0.14075944"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.09439468"
                        y3="-1.11440288"
                        z3="-0.40782092"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.78910658"
                        y3="0.56830536"
                        z3="0.1276761"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.4972426"
                        y3="1.23939231"
                        z3="-0.12693462"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8536871"
                        y3="1.60189393"
                        z3="0.14223055"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.58296473"
                        y3="-1.23505961"
                        z3="0.38368436"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.70116552"
                        y3="-0.72851951"
                        z3="0.21747458"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.89196067"
                        y3="0.3101055"
                        z3="-1.18110677"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.37165587"
                        y3="-1.38538451"
                        z3="-1.31805155"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.5911167"
                        y3="-1.66309539"
                        z3="1.17697002"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.08333918"
                        y3="0.03619629"
                        z3="1.3311474"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.1854556"
                        y3="-2.14995478"
                        z3="-0.62150304"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.14647209"
                        y3="2.63325702"
                        z3="0.34651629"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.13111534"
                        y3="-0.40972036"
                        z3="-0.10875399"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.64443271"
                        y3="-2.12128834"
                        z3="-0.27650258"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.11044146"
                        y3="-1.4770028"
                        z3="1.32431483"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.14213757"
                        y3="-1.04578961"
                        z3="1.17822392"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.42171027"
                        y3="-0.76225955"
                        z3="-0.61784635"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.0102699999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11IO2/c1-2-3-7-4-9-10(5-8(7)11)13-6-12-9/h4-5H,2-3,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,4,8,11,13,5,10,7,9,1,2,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:24IOOCC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s2;s5s7;s3s7;s1s5;s9s10;s6;s2s3;s4;s4;s6;s6;s8;s11;s12;s12;s12;s13;s13;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241072</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jan-2018</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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H11IO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-1.92769"
                        y3="2.86401"
                        z3="-0.09077"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.54709"
                        y3="-1.61412"
                        z3="-0.1020"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.18394"
                        y3="0.66061"
                        z3="0.35603"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.35105"
                        y3="-0.49881"
                        z3="-0.65497"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.90814"
                        y3="-0.09102"
                        z3="-0.40302"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.11659"
                        y3="-0.83936"
                        z3="0.65447"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.41539"
                        y3="-0.76399"
                        z3="-0.14076"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0944"
                        y3="-1.1144"
                        z3="-0.40782"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.78911"
                        y3="0.56831"
                        z3="0.12768"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.49724"
                        y3="1.23939"
                        z3="-0.12694"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.85369"
                        y3="1.60189"
                        z3="0.14223"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.58296"
                        y3="-1.23506"
                        z3="0.38368"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.70117"
                        y3="-0.72852"
                        z3="0.21748"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.89196"
                        y3="0.31011"
                        z3="-1.18111"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.37166"
                        y3="-1.38539"
                        z3="-1.31805"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.59112"
                        y3="-1.6631"
                        z3="1.17697"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.08334"
                        y3="0.0362"
                        z3="1.33115"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.18546"
                        y3="-2.14996"
                        z3="-0.6215"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.14647"
                        y3="2.63326"
                        z3="0.34652"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.13112"
                        y3="-0.40972"
                        z3="-0.10875"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.64443"
                        y3="-2.12129"
                        z3="-0.2765"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.11044"
                        y3="-1.4770"
                        z3="1.32432"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.14214"
                        y3="-1.04579"
                        z3="1.17822"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.42171"
                        y3="-0.76226"
                        z3="-0.61785"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <formula concise="C10H11IO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.0102699999999</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/C10H11IO2/c1-2-3-7-4-9-10(5-8(7)11)13-6-12-9/h4-5H,2-3,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,4,8,11,13,5,10,7,9,1,2,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:24IOOCC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s2;s5s7;s3s7;s1s5;s9s10;s6;s2s3;s4;s4;s6;s6;s8;s11;s12;s12;s12;s13;s13;/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-31595.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=000241072-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">000241072</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">127 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">126.9004000 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">5 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000576 0.000178 0.024612 0.008664</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.903623e-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">728.5748205490</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">153</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">351</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">153</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="-1.927692"
                                 y3="2.864012"
                                 z3="-0.090769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.547091"
                                 y3="-1.614123"
                                 z3="-0.102003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.183941"
                                 y3="0.660614"
                                 z3="0.356027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.351047"
                                 y3="-0.498809"
                                 z3="-0.654967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.908137"
                                 y3="-0.09102"
                                 z3="-0.403019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.116589"
                                 y3="-0.83936"
                                 z3="0.654474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.415385"
                                 y3="-0.763987"
                                 z3="-0.140759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.094395"
                                 y3="-1.114403"
                                 z3="-0.407821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.789107"
                                 y3="0.568305"
                                 z3="0.127676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.497243"
                                 y3="1.239392"
                                 z3="-0.126935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.853687"
                                 y3="1.601894"
                                 z3="0.142231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.582965"
                                 y3="-1.23506"
                                 z3="0.383684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.701166"
                                 y3="-0.72852"
                                 z3="0.217475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.891961"
                                 y3="0.310106"
                                 z3="-1.181107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.371656"
                                 y3="-1.385385"
                                 z3="-1.318052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.591117"
                                 y3="-1.663095"
                                 z3="1.17697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.083339"
                                 y3="0.036196"
                                 z3="1.331147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.185456"
                                 y3="-2.149955"
                                 z3="-0.621503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.146472"
                                 y3="2.633257"
                                 z3="0.346516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.131115"
                                 y3="-0.40972"
                                 z3="-0.108754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.644433"
                                 y3="-2.121288"
                                 z3="-0.276503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.110441"
                                 y3="-1.477003"
                                 z3="1.324315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.142138"
                                 y3="-1.04579"
                                 z3="1.178224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.42171"
                                 y3="-0.76226"
                                 z3="-0.617846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H11IO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.0102699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11IO2/c1-2-3-7-4-9-10(5-8(7)11)13-6-12-9/h4-5H,2-3,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,4,8,11,13,5,10,7,9,1,2,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:24IOOCC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s2;s5s7;s3s7;s1s5;s9s10;s6;s2s3;s4;s4;s6;s6;s8;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.330679 0.000000 5.584208 2.406200 0.000000 3.436003 5.053855 5.744777 0.000000 3.141529 3.788015 4.229209 1.520447 0.000000 3.960281 5.766263 6.483492 1.554563 2.560384 0.000000 4.933664 1.415977 2.324667 3.810609 2.433191 4.601833 0.000000 4.474052 2.521698 3.644097 2.533816 1.432622 3.393308 1.392526 0.000000 4.374081 2.321699 1.416413 4.346509 2.826919 5.130779 1.409513 2.447511 0.000000 2.164921 4.172666 3.757573 2.595525 1.419525 3.434062 2.769813 2.443212 2.396368 0.000000 3.063217 3.642806 2.522261 3.913924 2.503453 4.688838 2.448057 2.873561 1.394105 1.424384 0.000000 4.906931 7.156625 7.994947 2.569498 3.928370 1.542778 6.039632 4.745391 6.627290 4.803829 6.137083 0.000000 6.684710 1.489378 1.488762 6.119085 4.694368 6.832645 2.313954 3.680856 2.312096 4.649509 3.680303 8.301267 0.000000 2.939573 5.869447 6.277119 1.106234 2.168382 2.177404 4.559521 3.397870 4.867441 2.776603 4.177298 2.774095 6.819391 0.000000 4.445301 5.071998 6.152504 1.107305 2.157442 2.178056 4.014204 2.642605 4.818608 3.438261 4.632397 2.794350 6.298292 1.778809 0.000000 4.747841 5.295220 6.278922 2.183847 2.792885 1.107999 4.312408 3.166165 5.026582 3.809056 4.857727 2.186315 6.433264 3.089427 2.520004 0.000000 3.369556 6.039802 6.373347 2.183376 2.784784 1.107064 4.800554 3.800774 5.047000 3.203370 4.400580 2.182351 6.917699 2.534378 3.089602 1.775850 0.000000 5.334504 2.832633 4.495297 2.723451 2.192993 3.455042 2.171339 1.093775 3.442253 3.439401 3.967301 4.602773 4.222581 3.700031 2.418516 3.042818 4.121871 0.000000 3.113672 4.494790 2.835964 4.800567 3.493552 5.507050 3.442531 3.964952 2.173683 2.206539 1.091405 6.913155 4.224294 4.903020 5.594416 5.754812 5.060190 5.058677 0.000000 4.580345 7.772096 8.396535 2.834619 4.245198 2.196684 6.556157 5.281285 6.992990 4.918605 6.318816 1.106413 8.844051 2.584937 3.166850 3.110567 2.542743 5.267910 6.991071 0.000000 5.680528 7.211497 8.332017 2.834659 4.254163 2.200992 6.211448 4.846396 6.984820 5.340012 6.653326 1.106809 8.475426 3.130678 2.606126 2.557075 3.110674 4.472396 7.518539 1.787306 0.000000 5.565677 7.790442 8.619963 3.533932 4.750157 2.197890 6.726161 5.497462 7.295135 5.546758 6.815259 1.105239 8.912336 3.793752 3.806762 2.530481 2.529617 5.338029 7.549787 1.786955 1.787424 0.000000 7.330739 2.122771 2.122726 6.769138 5.377471 7.280525 3.042090 4.347927 3.040676 5.333793 4.347117 8.763249 1.103701 7.542111 6.983998 6.761493 7.307640 4.815212 4.816756 9.383716 8.970884 9.263774 0.000000 7.330932 2.122725 2.122515 6.777981 5.376242 7.645305 3.043946 4.346696 3.042500 5.333264 4.347152 9.072529 1.103668 7.413300 6.857725 7.294697 7.794990 4.811620 4.815258 9.572874 9.173790 9.754217 1.839679 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H11IO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="1.908093"
                                 y3="-1.350619"
                                 z3="-0.025189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.928167"
                                 y3="1.099063"
                                 z3="-0.146156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.661932"
                                 y3="-1.238928"
                                 z3="0.356554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.033679"
                                 y3="1.911559"
                                 z3="-0.657415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.150342"
                                 y3="0.99239"
                                 z3="-0.4025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.598502"
                                 y3="2.539805"
                                 z3="0.647556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.558542"
                                 y3="0.740127"
                                 z3="-0.163008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.465481"
                                 y3="1.559777"
                                 z3="-0.432303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.403284"
                                 y3="-0.629483"
                                 z3="0.131593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.030287"
                                 y3="-0.389418"
                                 z3="-0.100431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.146509"
                                 y3="-1.23155"
                                 z3="0.171105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.80903"
                                 y3="3.456337"
                                 z3="0.374142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.664794"
                                 y3="-0.151719"
                                 z3="0.187272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.84642"
                                 y3="1.358435"
                                 z3="-1.164623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.72475"
                                 y3="2.728007"
                                 z3="-1.338663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.794485"
                                 y3="3.112424"
                                 z3="1.150871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.891406"
                                 y3="1.729011"
                                 z3="1.342113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.595942"
                                 y3="2.620221"
                                 z3="-0.666361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.029497"
                                 y3="-2.293181"
                                 z3="0.395634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.634303"
                                 y3="2.891352"
                                 z3="-0.099003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.538017"
                                 y3="4.287983"
                                 z3="-0.304048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.19501"
                                 y3="3.896646"
                                 z3="1.311533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.2039"
                                 y3="-0.007997"
                                 z3="1.139566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.334994"
                                 y3="-0.408137"
                                 z3="-0.651277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H11IO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.0102699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11IO2/c1-2-3-7-4-9-10(5-8(7)11)13-6-12-9/h4-5H,2-3,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,4,8,11,13,5,10,7,9,1,2,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:24IOOCC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s2;s5s7;s3s7;s1s5;s9s10;s6;s2s3;s4;s4;s6;s6;s8;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7189919 0.3073034 0.2210207</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= 4950 NPrTT= 24822 LenC2= 4636 LenP2D= 16003.</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= 153 RedAO= T EigKep= 4.83D-04 NBF= 153</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153</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= 151 151 151 151 151 MxSgAt= 24 MxSgA2= 24.</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">-548.615617105091</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.651662907019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036045801928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.781107417207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129444510188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.785671146583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004563729377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.808563238224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022892091641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809264626092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000701387868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809326095257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061469165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809341743677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015648420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809344316615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002572938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809344489739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809344500620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809344503025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809344503160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809344503162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-548.809344503174</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">-548.809344503</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.381961018953e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.731147134169e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.155668672215e+02</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=71318839.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       90913 IEndB=       90913 NGot=   939524096 MDV=   870031313</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   870031313 LenY=   870007463</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=  11781 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523699 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=71235213.</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= 11781 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 6.64D-15 1.33D-09 XBig12= 3.77D+02 1.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 6.64D-15 1.33D-09 XBig12= 9.33D+01 2.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 6.64D-15 1.33D-09 XBig12= 7.47D-01 1.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 6.64D-15 1.33D-09 XBig12= 8.01D-04 3.97D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.64D-15 1.33D-09 XBig12= 7.49D-08 2.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 6.64D-15 1.33D-09 XBig12= 8.84D-12 2.99D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.64D-15 1.33D-09 XBig12= 1.53D-15 3.06D-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 347 with 75 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 137.08 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">202.921 -4.350 136.701 -2.986 -8.330 71.614</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">353.032 -26.045 258.091 -9.509 -28.703 113.566</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">PT1010.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-21T17:16:58.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.81890 -18.81886 -10.02519 -9.97939 -9.97846 -9.95819 -9.93253 -9.92828 -9.92318 -9.90236 -9.89509 -9.88315 -1.03634 -0.95347 -0.80393 -0.73309 -0.70897 -0.69001 -0.64836 -0.63280 -0.59788 -0.57254 -0.55521 -0.52638 -0.47668 -0.46824 -0.46324 -0.44676 -0.41974 -0.40851 -0.39202 -0.38069 -0.37629 -0.35794 -0.34310 -0.33303 -0.32496 -0.32393 -0.31477 -0.30846 -0.30130 -0.28918 -0.28335 -0.24172 -0.23573 -0.22164 -0.18807</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="106">-0.07000 -0.04961 -0.03813 0.01981 0.03532 0.03664 0.04258 0.05151 0.07077 0.08925 0.09600 0.10044 0.11277 0.12921 0.13183 0.14063 0.15572 0.16887 0.17172 0.17452 0.17794 0.18373 0.19263 0.20802 0.21212 0.22887 0.23291 0.23700 0.24548 0.24942 0.26877 0.27241 0.27945 0.30273 0.30890 0.31142 0.32202 0.33150 0.33581 0.34325 0.36237 0.37385 0.38007 0.39388 0.39809 0.40403 0.41167 0.43006 0.43897 0.44841 0.45170 0.46566 0.50057 0.52260 0.53924 0.54932 0.56253 0.60157 0.62478 0.63949 0.66362 0.72200 0.74143 0.76918 0.77550 0.80631 0.81596 0.82856 0.87210 0.87719 0.91812 0.93696 0.96708 0.97028 1.00313 1.01719 1.04348 1.05459 1.06700 1.07216 1.10927 1.11950 1.13125 1.14222 1.15558 1.19001 1.21633 1.26360 1.30678 1.36661 1.42501 1.73327 1.75193 13.37256 22.27514 22.44604 22.49617 22.55449 22.56114 22.63835 22.65855 22.66996 22.68474 22.77496 41.51905 41.53676</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">I O O C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">0.076867 -0.267026 -0.262416 -0.574789 0.677586 -0.343164 0.196219 -0.517719 0.180862 -0.564775 -0.254575 -0.688399 -0.200740 0.230990 0.211883 0.210400 0.223036 0.263667 0.273283 0.219279 0.208614 0.222139 0.239275 0.239504</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">I O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.076867 -0.267026 -0.262416 -0.131915 0.677586 0.090271 0.196219 -0.254052 0.180862 -0.564775 0.018707 -0.038367 0.278038</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">-5.39951394e-01 4.75377751e-01 2.37547467e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.02920829e+02 -4.35025878e+00 1.36700882e+02 -2.98595709e+00 -8.33033077e+00 7.16142877e+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">-61.3262 -7.1768 -1.5206 0.0002 0.0004 0.0007 7.3417 42.7176 67.4417</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">-61.2950 42.6343 67.4270 87.4876 99.9823 156.9549 199.2065 205.4884 231.7740 264.8094 286.8231 311.7173 354.7356 429.5618 459.2008 532.2763 628.2069 654.2157 679.4805 708.0291 742.0813 750.1317 788.9761 839.8115 855.1305 867.2018 869.1144 890.1638 933.8524 976.5449 1051.4591 1061.8366 1062.3111 1076.3938 1094.0231 1118.7763 1163.7605 1213.9412 1238.7095 1249.1738 1281.1546 1287.6369 1339.3613 1359.8188 1373.4903 1386.7924 1404.7242 1460.6407 1469.3774 1474.8783 1475.8825 1485.5578 1487.4367 1601.8583 1620.6124 2971.5770 2979.7934 2988.7663 3013.3284 3025.2544 3049.0749 3071.0438 3074.4700 3091.0238 3164.5405 3191.8582</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">2.2950 3.8043 3.9845 2.2222 4.1002 6.4434 4.6858 3.8969 1.3897 5.8975 3.4850 3.0322 5.9673 3.3757 3.9597 5.1389 7.7178 8.6449 9.9441 4.3460 1.1939 3.9110 5.8180 8.3139 1.4142 1.4577 1.4739 1.6918 4.0082 5.3085 2.9416 2.9922 1.4636 1.6619 2.1534 1.0361 1.8634 1.4442 1.6204 2.9028 1.3697 1.1337 1.4433 1.5749 2.4352 1.2112 6.7463 2.8352 1.1058 1.0535 1.0515 1.1903 1.0880 8.5594 9.3534 1.0356 1.0597 1.0611 1.0535 1.0987 1.1024 1.1018 1.0992 1.1190 1.0927 1.0934</array>
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            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-1.927692"
                        y3="2.864012"
                        z3="-0.090769">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000077670 0.000075851 0.000003019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000302754 0.000012315 0.000019083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000071857 0.000105280 0.000009797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000318344 0.000120559 -0.000050616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000169595 -0.000491112 -0.000014296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000046712 0.000035563 0.000139091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000072958 0.000189040 0.000047365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000553278 -0.000071280 -0.000213764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000390570 -0.000209472 0.000030638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000215744 0.000524691 0.000194017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000575923 0.000140112 -0.000069247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000108265 -0.000075856 0.000037519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000107776 -0.000311352 -0.000040030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000185008 -0.000091184 -0.000068989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000079339 0.000024087 -0.000021765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000008453 0.000084449 -0.000060148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000073126 -0.000108760 -0.000029130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000164385 0.000055267 0.000048991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000064789 -0.000226022 0.000018961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000052759 -0.000047879 0.000052528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000043144 0.000118563 0.000061238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000053586 -0.000022443 -0.000087732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000188841 0.000078794 0.000027110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000196720 0.000090789 -0.000033641</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.547091"
                        y3="-1.614123"
                        z3="-0.102003"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.183941"
                        y3="0.660614"
                        z3="0.356027"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.351047"
                        y3="-0.498809"
                        z3="-0.654967"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.908137"
                        y3="-0.09102"
                        z3="-0.403019"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.116589"
                        y3="-0.83936"
                        z3="0.654474"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.415385"
                        y3="-0.763987"
                        z3="-0.140759"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.094395"
                        y3="-1.114403"
                        z3="-0.407821"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.789107"
                        y3="0.568305"
                        z3="0.127676"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.497243"
                        y3="1.239392"
                        z3="-0.126935"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.853687"
                        y3="1.601894"
                        z3="0.142231"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.582965"
                        y3="-1.23506"
                        z3="0.383684"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.701166"
                        y3="-0.72852"
                        z3="0.217475"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.891961"
                        y3="0.310106"
                        z3="-1.181107"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.371656"
                        y3="-1.385385"
                        z3="-1.318052"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.591117"
                        y3="-1.663095"
                        z3="1.17697"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.083339"
                        y3="0.036196"
                        z3="1.331147"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.185456"
                        y3="-2.149955"
                        z3="-0.621503"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.146472"
                        y3="2.633257"
                        z3="0.346516"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.131115"
                        y3="-0.40972"
                        z3="-0.108754"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.644433"
                        y3="-2.121288"
                        z3="-0.276503"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.110441"
                        y3="-1.477003"
                        z3="1.324315"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.142138"
                        y3="-1.04579"
                        z3="1.178224"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.42171"
                        y3="-0.76226"
                        z3="-0.617846"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.0102699999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11IO2/c1-2-3-7-4-9-10(5-8(7)11)13-6-12-9/h4-5H,2-3,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,4,8,11,13,5,10,7,9,1,2,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:24IOOCC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s2;s5s7;s3s7;s1s5;s9s10;s6;s2s3;s4;s4;s6;s6;s8;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
