<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228368</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-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="9.69946"
                        y3="0.4946"
                        z3="-0.01589"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.59161"
                        y3="-0.39705"
                        z3="0.00373"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.04339"
                        y3="1.38089"
                        z3="-0.01597"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-6.79449"
                        y3="-0.83303"
                        z3="0.01212"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.57409"
                        y3="0.4009"
                        z3="-0.01009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.81461"
                        y3="-0.50252"
                        z3="0.00131"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2807"
                        y3="-0.42494"
                        z3="0.00181"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.10786"
                        y3="0.32364"
                        z3="-0.01073"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.95923"
                        y3="0.47917"
                        z3="-0.00973"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.3481"
                        y3="-0.57958"
                        z3="0.00098"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.24852"
                        y3="-0.34938"
                        z3="0.00224"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.64075"
                        y3="0.25438"
                        z3="-0.01107"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.47329"
                        y3="0.55782"
                        z3="-0.00954"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.85644"
                        y3="-0.64956"
                        z3="0.00061"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.8542"
                        y3="0.18018"
                        z3="-0.00159"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-8.23445"
                        y3="-0.51057"
                        z3="0.00997"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.5943"
                        y3="1.05684"
                        z3="-0.90202"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.59538"
                        y3="1.0806"
                        z3="0.86384"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.79433"
                        y3="-1.15804"
                        z3="0.89343"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.79317"
                        y3="-1.18193"
                        z3="-0.87273"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.25964"
                        y3="-1.10463"
                        z3="-0.8722"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.26064"
                        y3="-1.08073"
                        z3="0.89393"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.12793"
                        y3="1.00385"
                        z3="0.86305"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.12696"
                        y3="0.97962"
                        z3="-0.90286"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.93701"
                        y3="1.15841"
                        z3="0.86529"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.93801"
                        y3="1.13446"
                        z3="-0.90283"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.32715"
                        y3="-1.25821"
                        z3="-0.87364"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.32805"
                        y3="-1.23406"
                        z3="0.89383"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.28293"
                        y3="-1.03399"
                        z3="-0.86949"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.28204"
                        y3="-1.00993"
                        z3="0.89237"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.65327"
                        y3="0.93825"
                        z3="0.86316"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.65234"
                        y3="0.91417"
                        z3="-0.90361"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.56371"
                        y3="1.17262"
                        z3="-0.9209"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.56292"
                        y3="1.19712"
                        z3="0.8849"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.9045"
                        y3="-1.27822"
                        z3="0.90178"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.90359"
                        y3="-1.3025"
                        z3="-0.88318"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.51532"
                        y3="-1.80678"
                        z3="0.02353"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.3923"
                        y3="0.58689"
                        z3="-0.00299"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.72222"
                        y3="-0.9122"
                        z3="0.91457"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.72441"
                        y3="-0.93374"
                        z3="-0.88355"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
               </bondArray>
               <formula concise="C12H24INO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">317.0383699999999</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/C12H24INO2/c1-14-12(15)16-11-9-7-5-3-2-4-6-8-10-13/h14H,2-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,6,5,8,7,10,9,12,11,14,13,15,1,4,3,2/CRV:12.3,15.1/rA:40IOO1NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s2s11;s1s12;s2s3s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s16;s16;/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-8554.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=000228368.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228368</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">127 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">5 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">14 13 15 15 15 16 37 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 33 34 35 36 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">2.1694 1.4706 1.3883 1.2156 1.3824 1.4756 1.013 1.5347 1.5346 1.1073 1.1073 1.5347 1.1072 1.1072 1.5346 1.1074 1.1074 1.5343 1.1075 1.1075 1.5326 1.1079 1.1079 1.5384 1.1072 1.1072 1.5242 1.109 1.109 1.515 1.11 1.11 1.1031 1.1031 1.0998 1.0998 1.1088 1.1034 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">13 15 15 16 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 2 2 2 11 11 33 1 1 1 12 12 35 2 2 3 4 4 4 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">15 16 37 37 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 3 4 4 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">114.9359 120.237 121.1441 118.6189 111.3725 109.873 109.8728 109.9015 109.9013 105.7679 111.3597 109.8581 109.8585 109.9048 109.9042 105.8063 111.3388 109.8894 109.8893 109.8955 109.8957 105.7829 111.3595 109.8596 109.8591 109.9309 109.9308 105.7491 111.1712 109.8191 109.819 110.0071 110.0078 105.8812 111.1026 109.8457 109.8458 109.997 109.9967 105.9233 110.7414 110.7146 110.7141 109.6599 109.6601 105.2063 110.5338 109.7122 109.7125 110.6394 110.6394 105.4842 102.9753 107.8796 107.8914 113.8277 113.8275 109.8926 111.5296 105.6992 105.6991 112.4843 112.4843 108.4938 123.523 108.2903 128.1867 110.8069 110.526 110.5284 107.8732 107.8732 109.1467</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">15 15 15 13 13 16 16 37 37 15 15 15 37 37 37 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">11 33 34 3 4 2 3 2 3 38 39 40 38 39 40 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 2 33 34 2 33 34 2 33 34 1 35 36 1 35 36 1 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">179.9089 -59.4311 59.2437 -0.0045 179.9989 -179.9912 0.0124 -0.0083 179.9954 -0.0217 -119.55 119.5083 179.995 60.4666 -60.4751 179.9949 -58.0045 57.9949 57.9796 179.9802 -64.0204 -57.9902 64.0103 -179.9903 -179.9948 -57.9984 58.0087 -57.996 64.0004 -179.9925 58.0068 -179.9968 -63.9897 179.9874 57.9528 -57.9786 58.0139 -64.0206 -179.952 -58.039 179.9264 63.995 -179.9992 -58.022 58.0228 58.008 179.9852 -63.97 -58.0064 63.9708 -179.9844 -179.9961 58.067 -58.0596 -58.0029 -179.9397 63.9337 58.0114 -63.9255 179.9479 -179.9925 -58.1339 58.1491 58.1396 179.9982 -63.7188 -58.1242 63.7343 -179.9826 -179.9978 57.7241 -57.7193 -58.149 179.5729 64.1294 58.1536 -64.1246 -179.568 179.9866 63.4879 -63.5007 57.5115 -58.9873 174.0241 -57.5388 -174.0375 58.9739 -179.9982 -61.437 61.4408 -58.2652 60.296 -176.8262 58.2684 176.8295 -60.2927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">218</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 10296 NPrTT= 50163 LenC2= 7819 LenP2D= 24513.</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= 209 RedAO= T EigKep= 1.26D-03 NBF= 209</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209</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 218</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="114">0.00258 0.00307 0.00308 0.00308 0.00308 0.00312 0.00334 0.00446 0.00568 0.00691 0.00758 0.01165 0.01847 0.01903 0.01925 0.03427 0.03428 0.03430 0.03448 0.03484 0.03497 0.03636 0.03727 0.04401 0.04775 0.04775 0.04780 0.04787 0.04790 0.04816 0.04892 0.05055 0.05332 0.05562 0.05733 0.07156 0.07568 0.08119 0.08142 0.08244 0.08335 0.08372 0.08400 0.08405 0.08407 0.11014 0.11432 0.12012 0.12105 0.12146 0.12205 0.12239 0.12259 0.12262 0.12264 0.13493 0.15452 0.16000 0.16000 0.16006 0.16044 0.16300 0.21580 0.21883 0.21899 0.21900 0.21907 0.21908 0.21909 0.21948 0.22073 0.22199 0.23388 0.24908 0.26186 0.26818 0.28719 0.28996 0.28998 0.29003 0.29008 0.29131 0.29871 0.30787 0.31727 0.32512 0.32600 0.32711 0.32713 0.32820 0.32828 0.32862 0.32865 0.32877 0.32880 0.32883 0.32885 0.32890 0.32893 0.32896 0.32917 0.33017 0.33308 0.33346 0.33383 0.33402 0.33588 0.33700 0.35115 0.37555 0.45387 0.47660 0.48181 0.86763</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.50096737D-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">0.00190244 0.00000289 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000127 0.00000051 0.00000051</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="208">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="208">4.20705 2.81121 2.66761 2.37895 2.60397 2.76723 1.92735 2.92025 2.91986 2.09776 2.09776 2.92007 2.09791 2.09788 2.92010 2.09758 2.09762 2.92254 2.09701 2.09702 2.92215 2.09743 2.09744 2.93182 2.09700 2.09703 2.89004 2.09255 2.09257 2.89398 2.09124 2.09125 2.09030 2.09030 2.08114 2.08113 2.08198 2.09012 2.09012 2.00651 2.13006 2.04679 2.10634 1.97477 1.90767 1.90760 1.90772 1.90753 1.85471 1.97537 1.90693 1.90694 1.90778 1.90784 1.85512 1.97558 1.90779 1.90765 1.90691 1.90693 1.85510 1.97221 1.90825 1.90833 1.90752 1.90760 1.85634 1.96657 1.90617 1.90623 1.91286 1.91321 1.85546 1.96010 1.90725 1.90720 1.91352 1.91352 1.85950 1.95202 1.91763 1.91730 1.90436 1.90431 1.86614 1.93738 1.91257 1.91260 1.91724 1.91728 1.86538 1.86611 1.89970 1.89957 1.95539 1.95531 1.88652 1.95880 1.81864 1.81859 1.96765 1.96771 1.92128 2.17094 1.90420 2.20805 1.88098 1.94474 1.94469 1.89627 1.89626 1.89969 -3.14097 -1.02543 1.02685 0.00150 -3.13923 3.14143 0.00072 -0.00004 -3.14075 0.00066 -2.07820 2.07948 -3.14107 1.06326 -1.06224 -3.14051 -1.01039 1.01248 1.01252 -3.14055 -1.11768 -1.01063 1.11948 -3.14083 -3.14098 -1.01121 1.01252 -1.01084 1.11892 -3.14053 1.01230 -3.14112 -1.11739 3.14148 1.01290 -1.01295 1.01184 -1.11674 3.14059 -1.01201 -3.14059 1.11674 -3.13915 -1.00904 1.01342 1.01377 -3.13930 -1.11684 -1.00906 1.12105 -3.13967 -3.14145 1.01434 -1.01410 -1.01246 -3.13985 1.11489 1.01257 -1.11482 3.13992 -3.14030 -1.02270 1.02559 1.01655 3.13414 -1.10075 -1.01363 1.10396 -3.13093 3.14073 1.02000 -1.02165 -1.01864 -3.13937 1.10216 1.01699 -1.10374 3.13779 -3.13881 1.06452 -1.05916 1.01914 -1.06072 3.09879 -1.01402 -3.09388 1.06563 3.14149 -1.09444 1.09426 -1.02370 1.02355 -3.07093 1.02344 3.07069 -1.02380</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="208">0.00027 -0.00017 -0.00023 0.00002 -0.00026 -0.00018 0.00001 0.00007 0.00006 -0.00003 -0.00003 0.00007 -0.00004 -0.00003 0.00006 -0.00003 -0.00003 0.00009 -0.00004 -0.00004 0.00016 -0.00003 -0.00002 0.00016 -0.00004 -0.00004 -0.00001 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00001 -0.00001 -0.00006 -0.00006 -0.00007 0.00002 0.00002 0.00025 -0.00008 0.00010 -0.00002 0.00008 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00008 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00008 -0.00001 -0.00001 -0.00004 -0.00004 0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00008 0.00000 0.00001 0.00004 0.00004 -0.00001 0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00000 0.00008 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00008 -0.00008 0.00010 0.00010 -0.00002 0.00006 -0.00020 0.00014 -0.00007 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00002 0.00003 -0.00003 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00007 0.00007 -0.00002 -0.00008 0.00005 0.00002 -0.00005 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="208">0.00055 -0.00010 0.00001 0.00023 -0.00016 -0.00006 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 0.00001 -0.00003 -0.00003 0.00010 -0.00003 -0.00003 0.00001 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 -0.00012 -0.00005 -0.00005 -0.00002 -0.00002 -0.00010 -0.00009 0.00007 -0.00003 -0.00003 -0.00008 0.00013 -0.00047 0.00034 -0.00007 0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00008 0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00006 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00009 0.00004 0.00003 0.00001 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00011 0.00003 0.00002 0.00001 0.00001 0.00005 -0.00023 -0.00006 -0.00005 0.00012 0.00012 0.00012 -0.00018 0.00005 0.00004 -0.00006 -0.00006 0.00024 0.00007 0.00004 0.00005 0.00002 0.00002 -0.00020 -0.00017 -0.00025 -0.00025 0.00014 0.00014 0.00034 -0.00040 0.00033 0.00007 0.00013 0.00000 -0.00001 0.00000 0.00000 -0.00011 0.00007 0.00016 -0.00002 -0.00002 0.00005 -0.00004 0.00004 -0.00003 0.00004 0.00002 -0.00005 0.00010 0.00002 -0.00006 0.00009 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00008 -0.00004 0.00000 -0.00008 -0.00002 0.00003 -0.00006 0.00004 0.00000 0.00008 0.00005 0.00000 0.00009 0.00003 -0.00001 0.00007 -0.00003 0.00014 -0.00020 -0.00007 0.00010 -0.00024 0.00001 0.00017 -0.00017 0.00005 -0.00006 0.00017 0.00019 0.00008 0.00031 -0.00008 -0.00019 0.00003 -0.00002 -0.00036 0.00032 -0.00012 -0.00046 0.00022 0.00009 -0.00025 0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="208">0.00227 -0.00057 -0.00053 0.00012 -0.00060 -0.00060 0.00005 0.00023 0.00018 -0.00007 -0.00008 0.00023 -0.00010 -0.00009 0.00018 -0.00007 -0.00007 0.00031 -0.00011 -0.00010 0.00052 -0.00007 -0.00006 0.00059 -0.00013 -0.00013 -0.00009 -0.00010 -0.00010 -0.00013 -0.00013 -0.00013 -0.00001 0.00000 -0.00018 -0.00017 -0.00022 0.00007 0.00007 0.00088 -0.00037 0.00050 -0.00013 0.00040 -0.00006 -0.00009 -0.00006 -0.00006 -0.00016 0.00022 -0.00008 -0.00005 0.00000 0.00001 -0.00014 0.00017 -0.00004 -0.00003 0.00002 -0.00002 -0.00011 0.00039 0.00000 0.00001 -0.00018 -0.00014 -0.00011 0.00035 0.00006 0.00008 -0.00030 -0.00028 0.00007 0.00013 -0.00004 -0.00006 -0.00006 -0.00005 0.00008 -0.00049 -0.00014 -0.00013 0.00039 0.00034 0.00006 0.00007 -0.00041 -0.00042 0.00037 0.00039 -0.00001 0.00039 0.00000 -0.00009 0.00004 -0.00002 -0.00032 -0.00063 -0.00126 -0.00126 0.00095 0.00096 0.00092 0.00033 -0.00094 0.00062 -0.00065 0.00013 0.00019 -0.00003 0.00000 0.00034 0.00078 0.00106 0.00063 0.00144 -0.00186 0.00190 -0.00150 0.00168 -0.00171 0.00007 0.00044 -0.00023 0.00029 0.00066 -0.00001 0.00010 0.00020 -0.00003 -0.00005 0.00005 -0.00018 0.00022 0.00032 0.00009 -0.00015 -0.00004 -0.00022 0.00000 0.00011 -0.00006 -0.00026 -0.00015 -0.00032 -0.00025 -0.00029 -0.00016 -0.00031 -0.00034 -0.00022 -0.00015 -0.00019 -0.00006 0.00021 0.00012 0.00028 0.00013 0.00004 0.00020 0.00027 0.00017 0.00033 -0.00006 -0.00004 -0.00008 0.00007 0.00009 0.00005 -0.00024 -0.00022 -0.00026 0.00019 0.00026 0.00017 0.00008 0.00015 0.00006 0.00033 0.00040 0.00031 -0.00026 -0.00049 0.00000 -0.00027 -0.00051 -0.00001 -0.00023 -0.00047 0.00003 0.00049 0.00022 0.00062 0.00072 0.00045 0.00085 0.00024 -0.00003 0.00036 -0.00014 -0.00154 0.00126 -0.00035 -0.00176 0.00104 0.00008 -0.00132 0.00147</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="208">0.00282 -0.00067 -0.00051 0.00036 -0.00075 -0.00065 0.00008 0.00020 0.00015 -0.00010 -0.00011 0.00018 -0.00012 -0.00012 0.00016 -0.00009 -0.00010 0.00031 -0.00014 -0.00013 0.00062 -0.00010 -0.00009 0.00060 -0.00017 -0.00017 -0.00011 -0.00014 -0.00014 -0.00025 -0.00018 -0.00018 -0.00003 -0.00002 -0.00027 -0.00027 -0.00015 0.00004 0.00004 0.00079 -0.00024 0.00003 0.00021 0.00032 -0.00003 -0.00007 -0.00004 -0.00004 -0.00017 0.00014 -0.00005 -0.00002 0.00003 0.00003 -0.00015 0.00011 -0.00002 -0.00001 0.00003 0.00000 -0.00012 0.00030 0.00003 0.00004 -0.00017 -0.00013 -0.00010 0.00031 0.00007 0.00008 -0.00027 -0.00026 0.00006 0.00002 -0.00002 -0.00004 -0.00005 -0.00004 0.00013 -0.00072 -0.00020 -0.00018 0.00051 0.00046 0.00019 -0.00011 -0.00036 -0.00037 0.00031 0.00032 0.00023 0.00046 0.00004 -0.00004 0.00006 -0.00001 -0.00052 -0.00080 -0.00151 -0.00151 0.00109 0.00109 0.00125 -0.00007 -0.00061 0.00068 -0.00053 0.00013 0.00019 -0.00003 0.00000 0.00023 0.00085 0.00122 0.00061 0.00142 -0.00181 0.00186 -0.00146 0.00165 -0.00167 0.00009 0.00039 -0.00013 0.00031 0.00060 0.00008 0.00008 0.00018 -0.00004 -0.00006 0.00003 -0.00018 0.00020 0.00030 0.00008 -0.00013 -0.00004 -0.00019 0.00001 0.00011 -0.00005 -0.00024 -0.00014 -0.00030 -0.00025 -0.00027 -0.00019 -0.00030 -0.00032 -0.00024 -0.00016 -0.00017 -0.00010 0.00022 0.00013 0.00029 0.00015 0.00006 0.00022 0.00028 0.00019 0.00035 -0.00010 -0.00003 -0.00016 0.00003 0.00010 -0.00003 -0.00026 -0.00019 -0.00032 0.00023 0.00026 0.00026 0.00013 0.00016 0.00015 0.00036 0.00039 0.00039 -0.00029 -0.00036 -0.00020 -0.00033 -0.00040 -0.00025 -0.00023 -0.00030 -0.00014 0.00054 0.00016 0.00079 0.00092 0.00054 0.00116 0.00015 -0.00023 0.00040 -0.00015 -0.00189 0.00158 -0.00048 -0.00222 0.00126 0.00017 -0.00157 0.00191</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="208">4.20987 2.81054 2.66709 2.37930 2.60322 2.76657 1.92744 2.92045 2.92002 2.09766 2.09765 2.92025 2.09779 2.09776 2.92027 2.09749 2.09752 2.92285 2.09687 2.09689 2.92277 2.09733 2.09734 2.93242 2.09683 2.09686 2.88992 2.09241 2.09243 2.89373 2.09107 2.09107 2.09027 2.09029 2.08087 2.08086 2.08183 2.09016 2.09016 2.00730 2.12982 2.04681 2.10655 1.97509 1.90764 1.90753 1.90767 1.90750 1.85453 1.97552 1.90688 1.90692 1.90781 1.90787 1.85497 1.97568 1.90777 1.90765 1.90695 1.90692 1.85498 1.97252 1.90828 1.90836 1.90735 1.90747 1.85625 1.96688 1.90624 1.90631 1.91258 1.91295 1.85552 1.96012 1.90723 1.90716 1.91347 1.91348 1.85964 1.95130 1.91743 1.91712 1.90487 1.90477 1.86632 1.93728 1.91221 1.91222 1.91754 1.91761 1.86561 1.86657 1.89975 1.89953 1.95545 1.95531 1.88600 1.95799 1.81713 1.81709 1.96874 1.96880 1.92253 2.17087 1.90358 2.20873 1.88046 1.94487 1.94488 1.89623 1.89626 1.89992 -3.14012 -1.02421 1.02746 0.00292 -3.14104 -3.13990 -0.00074 0.00161 3.14077 0.00075 -2.07782 2.07935 -3.14076 1.06386 -1.06216 -3.14043 -1.01021 1.01244 1.01246 -3.14051 -1.11786 -1.01043 1.11978 -3.14075 -3.14111 -1.01124 1.01233 -1.01083 1.11904 -3.14058 1.01206 -3.14126 -1.11769 3.14123 1.01263 -1.01315 1.01154 -1.11706 3.14035 -1.01217 -3.14076 1.11664 -3.13893 -1.00891 1.01371 1.01392 -3.13924 -1.11662 -1.00878 1.12124 -3.13932 -3.14155 1.01431 -1.01426 -1.01243 -3.13975 1.11486 1.01232 -1.11501 3.13961 -3.14006 -1.02244 1.02585 1.01668 3.13430 -1.10060 -1.01327 1.10435 -3.13054 3.14044 1.01964 -1.02185 -1.01897 -3.13977 1.10191 1.01676 -1.10404 3.13765 -3.13827 1.06468 -1.05837 1.02006 -1.06018 3.09995 -1.01386 -3.09411 1.06603 3.14134 -1.09634 1.09584 -1.02418 1.02133 -3.06967 1.02361 3.06912 -1.02189</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">0.000267 0.000056 0.008508 0.001902</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">-2.101354e-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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">14 13 15 15 15 16 37 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 33 34 35 36 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">2.2263 1.4876 1.4116 1.2589 1.378 1.4644 1.0199 1.5453 1.5451 1.1101 1.1101 1.5452 1.1102 1.1102 1.5453 1.11 1.11 1.5465 1.1097 1.1097 1.5463 1.1099 1.1099 1.5515 1.1097 1.1097 1.5293 1.1073 1.1073 1.5314 1.1066 1.1066 1.1061 1.1061 1.1013 1.1013 1.1017 1.106 1.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">13 15 15 16 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 2 2 2 11 11 33 1 1 1 12 12 35 2 2 3 4 4 4 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">15 16 37 37 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 3 4 4 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">114.9644 122.0436 117.2722 120.6843 113.1459 109.3014 109.2972 109.304 109.2936 106.2668 113.1806 109.259 109.2596 109.3078 109.3111 106.2905 113.1923 109.3084 109.3005 109.2581 109.2589 106.2895 112.9995 109.3345 109.339 109.2927 109.2975 106.3607 112.6764 109.2156 109.219 109.5986 109.619 106.3101 112.3055 109.2775 109.2744 109.6368 109.6367 106.5416 111.8426 109.8721 109.8532 109.1119 109.1091 106.9217 111.0039 109.5822 109.5838 109.8497 109.8523 106.8786 106.9204 108.8448 108.8372 112.0355 112.0311 108.0896 112.2307 104.2001 104.1978 112.7382 112.7413 110.0811 124.3858 109.1025 126.5117 107.7722 111.4254 111.4228 108.6482 108.6479 108.8444</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0003|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">15 15 15 13 13 16 16 37 37 15 15 15 37 37 37 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">11 33 34 3 4 2 3 2 3 38 39 40 38 39 40 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 2 33 34 2 33 34 2 33 34 1 35 36 1 35 36 1 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-179.9643 -58.753 58.8339 0.0861 -179.8645 -180.0093 0.0414 -0.0023 180.0485 0.0376 -119.0724 119.1455 -179.9698 60.9203 -60.8618 -179.9378 -57.891 58.0107 58.0131 -179.9401 -64.0384 -57.9051 64.1417 -179.9565 -179.9648 -57.938 58.0131 -57.9171 64.1097 -179.9392 58.0005 -179.9727 -64.0216 179.9936 58.0348 -58.038 57.9741 -63.9847 179.9425 -57.9837 -179.9426 63.9847 -179.8603 -57.8137 58.0647 58.0848 -179.8686 -63.9901 -57.8149 64.2317 -179.8899 -179.992 58.1175 -58.1039 -58.0097 -179.9002 63.8784 58.0163 -63.8742 179.9044 -179.9257 -58.5967 58.7619 58.2441 179.5732 -63.0682 -58.0767 63.2523 -179.3891 179.9505 58.4417 -58.5363 -58.3638 -179.8726 63.1493 58.269 -63.2399 179.7821 -179.8405 60.9925 -60.6853 58.3922 -60.7748 177.5474 -58.099 -177.266 61.0562 179.9944 -62.7068 62.6966 -58.6536 58.6452 -175.9514 58.6387 175.9375</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</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="9.699463"
                                 y3="0.494602"
                                 z3="-0.015891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.591606"
                                 y3="-0.397049"
                                 z3="0.003726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.043392"
                                 y3="1.380886"
                                 z3="-0.015969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.794488"
                                 y3="-0.833032"
                                 z3="0.012118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.574089"
                                 y3="0.400898"
                                 z3="-0.010093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.814606"
                                 y3="-0.502518"
                                 z3="0.001306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.280702"
                                 y3="-0.424935"
                                 z3="0.001813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.107858"
                                 y3="0.323635"
                                 z3="-0.010731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.959225"
                                 y3="0.479165"
                                 z3="-0.009725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.348097"
                                 y3="-0.579578"
                                 z3="0.000979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.248521"
                                 y3="-0.349375"
                                 z3="0.002236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.64075"
                                 y3="0.254381"
                                 z3="-0.011068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.473288"
                                 y3="0.557817"
                                 z3="-0.00954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.856444"
                                 y3="-0.649561"
                                 z3="0.000609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.854201"
                                 y3="0.180175"
                                 z3="-0.001591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.234453"
                                 y3="-0.510565"
                                 z3="0.009971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.594299"
                                 y3="1.056838"
                                 z3="-0.902017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.595379"
                                 y3="1.080597"
                                 z3="0.863837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.794327"
                                 y3="-1.158036"
                                 z3="0.893427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.793165"
                                 y3="-1.181929"
                                 z3="-0.872728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.259641"
                                 y3="-1.104633"
                                 z3="-0.872202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.260639"
                                 y3="-1.080729"
                                 z3="0.893925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.127926"
                                 y3="1.003853"
                                 z3="0.863045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.126957"
                                 y3="0.979623"
                                 z3="-0.902863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.937008"
                                 y3="1.158406"
                                 z3="0.865285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.93801"
                                 y3="1.134463"
                                 z3="-0.90283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.327154"
                                 y3="-1.258207"
                                 z3="-0.873639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.328054"
                                 y3="-1.23406"
                                 z3="0.893832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.282932"
                                 y3="-1.033994"
                                 z3="-0.869487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.282042"
                                 y3="-1.009927"
                                 z3="0.892368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.653267"
                                 y3="0.938245"
                                 z3="0.863161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.652338"
                                 y3="0.914173"
                                 z3="-0.903614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.563708"
                                 y3="1.172616"
                                 z3="-0.920903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.562922"
                                 y3="1.197119"
                                 z3="0.884895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.904496"
                                 y3="-1.278224"
                                 z3="0.90178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.903589"
                                 y3="-1.302501"
                                 z3="-0.883179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.51532"
                                 y3="-1.806782"
                                 z3="0.023528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.392301"
                                 y3="0.586887"
                                 z3="-0.002987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.722218"
                                 y3="-0.912198"
                                 z3="0.914567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.724407"
                                 y3="-0.933744"
                                 z3="-0.883552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C12H24INO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">317.0383699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H24INO2/c1-14-12(15)16-11-9-7-5-3-2-4-6-8-10-13/h14H,2-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,6,5,8,7,10,9,12,11,14,13,15,1,4,3,2/CRV:12.3,15.1/rA:40IOO1NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s2s11;s1s12;s2s3s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 14.318871 0.000000 15.767783 2.295457 0.000000 16.547321 2.245627 2.338026 0.000000 8.125916 6.217130 7.680262 8.459087 0.000000 6.956709 7.406963 9.056028 9.614783 1.534657 0.000000 9.463557 4.872388 6.576889 7.086957 1.534598 2.535091 0.000000 5.594220 8.729277 10.206159 10.963555 2.534947 1.534658 3.899697 0.000000 10.658701 3.736593 5.163516 5.981023 2.534523 3.899439 1.534584 5.069469 0.000000 4.482023 9.941379 11.558967 12.145235 3.899307 2.534663 5.069754 1.534315 6.395574 0.000000 11.977769 2.343570 4.170753 4.571634 3.895563 5.065443 2.530351 6.391922 1.532614 7.600105 0.000000 3.068135 11.251240 12.734068 13.479192 5.068779 3.900311 6.396237 2.533839 7.603299 1.538371 8.909761 0.000000 13.172904 1.470571 2.698688 3.600736 5.049816 6.376679 3.880512 7.584762 2.515293 8.894415 1.524201 10.118589 0.000000 2.169355 12.450611 14.047364 14.652085 6.369581 5.043982 7.579072 3.872872 8.887640 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0.000000 9.612547 4.980213 6.829287 7.114529 2.176610 2.766479 1.107400 4.194145 2.176676 5.189462 2.761509 6.580807 4.176444 7.660307 6.307754 8.560419 2.540503 3.094068 3.089487 2.534703 0.000000 9.612535 4.980377 6.828489 7.114334 2.176607 2.766558 1.107399 4.194250 2.176677 5.189483 2.761498 6.580832 4.176517 7.660298 6.307384 8.559968 3.094067 2.540426 2.534867 3.089497 1.766289 0.000000 5.663381 8.873060 10.216190 11.108436 2.765503 2.176363 4.193362 1.107512 5.188076 2.176977 6.575051 2.764067 7.664125 4.168863 10.053303 12.483974 3.088287 2.533710 2.540310 3.093887 4.735021 4.393443 0.000000 5.663461 8.873019 10.216829 11.108594 2.765700 2.176357 4.193435 1.107513 5.188198 2.176975 6.575117 2.764133 7.664181 4.168882 10.053603 12.484326 2.533835 3.088740 3.093889 2.540121 4.393313 4.735178 1.766074 0.000000 10.693532 4.064211 5.186643 6.245302 2.765088 4.192820 2.176091 5.187959 1.107928 6.578006 2.176769 7.681645 2.749317 9.018936 5.087946 7.534569 3.088881 2.533582 4.391988 4.734136 3.093893 2.539469 5.067292 5.366754 0.000000 10.693545 4.064005 5.187694 6.245518 2.765093 4.192767 2.176088 5.187877 1.107927 6.577990 2.176777 7.681627 2.749204 9.018945 5.088402 7.535078 2.533499 3.089025 4.734177 4.391838 2.539460 3.093891 5.366478 5.067333 1.768277 0.000000 4.788022 9.994657 11.704261 12.161396 4.193309 2.765772 5.189165 2.175665 6.579010 1.107218 7.680103 2.181166 9.027314 2.744461 11.307171 13.610912 4.392544 4.734445 3.089946 2.535137 5.069840 5.368925 3.093725 2.539529 6.935676 6.706564 0.000000 4.788015 9.994625 11.703652 12.161179 4.193140 2.765715 5.189041 2.175667 6.578863 1.107219 7.679980 2.181163 9.027210 2.744493 11.306842 13.610520 4.734365 4.392198 2.534867 3.090164 5.368840 5.069734 2.539588 3.093726 6.706393 6.935521 1.767636 0.000000 12.109625 2.549152 4.549857 4.601277 4.204056 5.198619 2.775308 6.589599 2.186559 7.693946 1.108958 9.056980 2.165714 10.183899 3.870583 6.038876 4.405174 4.745230 5.376040 5.078253 2.543556 3.095409 6.946480 6.718813 3.102831 2.551888 7.613389 7.815141 0.000000 12.109707 2.549390 4.548496 4.600902 4.204118 5.198776 2.775421 6.589749 2.186552 7.694075 1.108958 9.057091 2.165716 10.184007 3.869861 6.038144 4.745245 4.405167 5.078529 5.376139 3.095614 2.543667 6.718918 6.946685 2.551768 3.102832 7.815388 7.613396 1.762020 0.000000 3.201384 11.356443 12.734754 13.590578 5.181637 4.189739 6.573413 2.760532 7.676114 2.179590 9.035540 1.110001 10.171207 2.170889 12.560224 14.982363 5.359391 5.059891 4.391666 4.733797 6.932769 6.703946 2.526193 3.082660 7.593468 7.796455 3.098298 2.544806 9.313831 9.145271 0.000000 3.201416 11.356445 12.735278 13.590748 5.181741 4.189759 6.573489 2.760499 7.676207 2.179593 9.035619 1.109999 10.171266 2.170888 12.560490 14.982692 5.060051 5.359516 4.733673 4.391789 6.703964 6.932864 3.082496 2.526229 7.796591 7.593544 2.544847 3.098297 9.145248 9.314014 1.766939 0.000000 13.311290 2.091736 2.647851 3.915494 5.274664 6.658786 4.264160 7.771879 2.845075 9.129092 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15.434976 5.528669 16.605913 3.202834 1.103412 10.658687 10.508407 11.519188 11.656381 9.159878 8.984462 12.992310 13.114242 8.056012 8.251403 14.166942 14.053973 6.682970 6.440956 15.486521 15.589047 5.858807 5.573907 16.630747 16.727274 2.542564 1.788297 0.000000 18.499513 4.260909 3.646650 2.130013 10.421287 11.580922 9.062822 12.923229 7.940903 14.104723 6.562256 15.435703 5.528372 16.606840 3.202617 1.103412 10.508970 10.658749 11.657152 11.520251 8.985680 9.160354 13.114395 12.993033 8.251006 8.056415 14.055310 14.167602 6.442270 6.683095 15.589362 15.487398 5.574133 5.857381 16.728015 16.632084 2.542647 1.788297 1.798249 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.7717501 0.0356307 0.0353835</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.93994 -9.92799 -9.90551 -9.89882 -9.89284 -9.89206 -9.89116 -9.88955 -9.88861 -9.88793 -1.01369 -0.93035 -0.84376 -0.74901 -0.73591 -0.71415 -0.68553 -0.65696 -0.63461 -0.60789 -0.57533 -0.54603 -0.53373 -0.52796 -0.52109 -0.51796 -0.48555 -0.44420 -0.43998 -0.42294 -0.42148 -0.40643 -0.39179 -0.39152 -0.38612 -0.37930 -0.37089 -0.36947 -0.35233 -0.35134 -0.34866 -0.33431 -0.32703 -0.31904 -0.30701 -0.30311 -0.29846 -0.29416 -0.29127 -0.28910 -0.28128 -0.27872 -0.25857 -0.24189 -0.22477 -0.22110 -0.22095 -0.21160</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.05724 0.01469 0.03662 0.03857 0.04573 0.05336 0.07667 0.08177 0.08547 0.08965 0.09892 0.10563 0.10585 0.11591 0.12618 0.12845 0.13367 0.14024 0.14457 0.14672 0.15168 0.15862 0.16683 0.17205 0.17406 0.17770 0.17773 0.18172 0.18453 0.18918 0.19125 0.19276 0.19936 0.20668 0.22412 0.22574 0.22882 0.23046 0.23130 0.23767 0.24339 0.25187 0.26511 0.26728 0.28014 0.28392 0.28452 0.29691 0.29817 0.30151 0.30701 0.31338 0.31842 0.33252 0.33682 0.33816 0.34663 0.37061 0.37573 0.37723 0.37869 0.41121 0.41990 0.42417 0.43498 0.44680 0.46079 0.47425 0.47595 0.48578 0.50073 0.51353 0.51790 0.51961 0.53332 0.54423 0.55134 0.56554 0.59117 0.60281 0.61863 0.64765 0.73776 0.73999 0.74213 0.76412 0.78258 0.80744 0.82139 0.84178 0.84921 0.87003 0.87514 0.89614 0.91940 0.92913 0.94851 0.95954 0.96581 0.97244 0.98050 0.99423 1.00434 1.01461 1.01645 1.02241 1.06275 1.07203 1.07690 1.09575 1.09950 1.11641 1.12405 1.12728 1.16107 1.16720 1.17258 1.17526 1.18110 1.18865 1.22135 1.25242 1.29938 1.31862 1.38010 1.38292 1.45279 1.51759 1.64828 1.73457 12.69653 22.38000 22.47227 22.51733 22.54699 22.55368 22.58057 22.60947 22.63742 22.66207 22.67914 22.68816 22.69032 31.47702 41.52997 41.54163</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="209">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="209">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="209">-18.78326 -18.73729 -14.02159 -10.03276 -9.94292 -9.93994 -9.92799 -9.90551 -9.89882 -9.89284 -9.89206 -9.89116 -9.88955 -9.88861 -9.88793 -1.01369 -0.93035 -0.84376 -0.74901 -0.73591 -0.71415 -0.68553 -0.65696 -0.63461 -0.60789 -0.57533 -0.54603 -0.53373 -0.52796 -0.52109 -0.51796 -0.48555 -0.44420 -0.43998 -0.42294 -0.42148 -0.40643 -0.39179 -0.39152 -0.38612 -0.37930 -0.37089 -0.36947 -0.35233 -0.35134 -0.34866 -0.33431 -0.32703 -0.31904 -0.30701 -0.30311 -0.29846 -0.29416 -0.29127 -0.28910 -0.28128 -0.27872 -0.25857 -0.24189 -0.22477 -0.22110 -0.22095 -0.21160 -0.05724 0.01469 0.03662 0.03857 0.04573 0.05336 0.07667 0.08177 0.08547 0.08965 0.09892 0.10563 0.10585 0.11591 0.12618 0.12845 0.13367 0.14024 0.14457 0.14672 0.15168 0.15862 0.16683 0.17205 0.17406 0.17770 0.17773 0.18172 0.18453 0.18918 0.19125 0.19276 0.19936 0.20668 0.22412 0.22574 0.22882 0.23046 0.23130 0.23767 0.24339 0.25187 0.26511 0.26728 0.28014 0.28392 0.28452 0.29691 0.29817 0.30151 0.30701 0.31338 0.31842 0.33252 0.33682 0.33816 0.34663 0.37061 0.37573 0.37723 0.37869 0.41121 0.41990 0.42417 0.43498 0.44680 0.46079 0.47425 0.47595 0.48578 0.50073 0.51353 0.51790 0.51961 0.53332 0.54423 0.55134 0.56554 0.59117 0.60281 0.61863 0.64765 0.73776 0.73999 0.74213 0.76412 0.78258 0.80744 0.82139 0.84178 0.84921 0.87003 0.87514 0.89614 0.91940 0.92913 0.94851 0.95954 0.96581 0.97244 0.98050 0.99423 1.00434 1.01461 1.01645 1.02241 1.06275 1.07203 1.07690 1.09575 1.09950 1.11641 1.12405 1.12728 1.16107 1.16720 1.17258 1.17526 1.18110 1.18865 1.22135 1.25242 1.29938 1.31862 1.38010 1.38292 1.45279 1.51759 1.64828 1.73457 12.69653 22.38000 22.47227 22.51733 22.54699 22.55368 22.58057 22.60947 22.63742 22.66207 22.67914 22.68816 22.69032 31.47702 41.52997 41.54163</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="209">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="209">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="209">1.03502 0.95462 0.82232 0.95845 1.05942 0.48220 0.69864 0.85530 0.03114 0.03233 0.04146 1.13234 0.85936 0.94694 0.88042 0.97869 1.16919 1.29456 0.16148 0.38858 0.47732 1.13243 0.85928 0.96986 0.83077 1.28288 1.05855 1.07911 0.43462 0.21637 0.40023 1.15908 0.83132 0.81814 0.69044 0.94231 0.96995 1.21586 0.10173 0.15737 0.50370 1.17429 0.81420 0.72368 0.61372 0.86606 0.87970 0.91616 0.04936 0.13942 0.21639 1.17429 0.81420 0.72394 0.61315 0.86584 0.87999 0.91605 0.05035 0.14054 0.21489 1.17429 0.81420 0.72406 0.61304 0.86565 0.87932 0.91649 0.04711 0.13893 0.21635 1.17429 0.81420 0.72432 0.61414 0.86258 0.88009 0.91882 0.04742 0.13674 0.21255 1.17428 0.81423 0.72276 0.61512 0.86459 0.88231 0.91789 0.05637 0.13721 0.20749 1.17429 0.81421 0.72507 0.61456 0.85803 0.88277 0.91959 0.04816 0.13953 0.20519 1.17426 0.81419 0.72452 0.61418 0.86179 0.88151 0.92892 0.05753 0.13181 0.20484 1.17429 0.81421 0.72598 0.60070 0.84496 0.88674 0.93286 0.00341 0.12804 0.18280 1.17443 0.81411 0.74939 0.61914 0.76065 0.84597 0.97572 0.03176 0.08578 0.24302 1.17442 0.81416 0.72131 0.84240 0.77200 0.87629 0.96016 0.12040 0.19500 0.34560 1.17445 0.81438 0.80032 0.10465 0.83141 0.87793 0.79359 0.07625 0.07796 0.15005 1.17425 0.81445 0.73080 0.69757 0.76809 0.96786 0.94906 0.08041 0.22773 0.20335 0.51506 0.28438 0.51506 0.28437 0.51516 0.28528 0.51516 0.28528 0.51508 0.28434 0.51508 0.28434 0.51459 0.28400 0.51459 0.28400 0.51450 0.28522 0.51450 0.28523 0.51444 0.28445 0.51443 0.28445 0.51180 0.27470 0.51180 0.27471 0.51087 0.26099 0.51087 0.26100 0.51504 0.25671 0.51501 0.25666 0.51123 0.19862 0.51123 0.19861 0.49356 0.18343 0.50232 0.22894 0.51304 0.26037 0.51304 0.26037</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3923 -3.2284 0.0419</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0184</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-144.9857 -115.8792 -113.7829</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.0702 -0.1059 0.0268</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.1031 9.0034 11.0997 11.0702 -0.1059 0.0268</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1084.5151 -28.1565 1.6472 -142.5970 -175.4133 3.2205 -159.2576 -5.0129 0.7057 -0.1264</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-29506.9798 -462.0254 -205.8329 441.3299 8.3666 -123.2018 2.2136 13.5611 1.5261 -4466.3968 -4493.4401 -102.5314 -0.3219 2.8191 -83.2892</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="9.870524"
                                 y3="0.571768"
                                 z3="-0.007214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.71343"
                                 y3="-0.464441"
                                 z3="0.005684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.128538"
                                 y3="1.427982"
                                 z3="-0.025486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.964873"
                                 y3="-0.773491"
                                 z3="0.017753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.58717"
                                 y3="0.367206"
                                 z3="-0.011276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.862348"
                                 y3="-0.505658"
                                 z3="-0.002245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.283458"
                                 y3="-0.462051"
                                 z3="-0.002416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.166655"
                                 y3="0.322884"
                                 z3="-0.009555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.992358"
                                 y3="0.409726"
                                 z3="-0.012309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.440063"
                                 y3="-0.55469"
                                 z3="-0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.289563"
                                 y3="-0.43185"
                                 z3="0.000167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.739445"
                                 y3="0.292988"
                                 z3="-0.007619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.539555"
                                 y3="0.449208"
                                 z3="-0.011718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.980341"
                                 y3="-0.604418"
                                 z3="0.003019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.969676"
                                 y3="0.179363"
                                 z3="-0.003093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.38451"
                                 y3="-0.414385"
                                 z3="0.015038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.598332"
                                 y3="1.023864"
                                 z3="-0.906243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.598458"
                                 y3="1.042287"
                                 z3="0.869875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.849939"
                                 y3="-1.162814"
                                 z3="0.892442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.8508"
                                 y3="-1.179947"
                                 z3="-0.884082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.272144"
                                 y3="-1.137532"
                                 z3="-0.883143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.271852"
                                 y3="-1.117839"
                                 z3="0.89309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.179078"
                                 y3="0.996308"
                                 z3="0.872352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.180076"
                                 y3="0.979221"
                                 z3="-0.90424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.979173"
                                 y3="1.086508"
                                 z3="0.867292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.981036"
                                 y3="1.063732"
                                 z3="-0.909004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.428262"
                                 y3="-1.226731"
                                 z3="-0.883282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.42709"
                                 y3="-1.209625"
                                 z3="0.89541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.311004"
                                 y3="-1.103467"
                                 z3="-0.879974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.310019"
                                 y3="-1.077985"
                                 z3="0.899222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.751356"
                                 y3="0.961158"
                                 z3="0.874455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.753325"
                                 y3="0.942888"
                                 z3="-0.903214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.592687"
                                 y3="1.08197"
                                 z3="-0.917439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.58904"
                                 y3="1.111163"
                                 z3="0.873106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.051313"
                                 y3="-1.221917"
                                 z3="0.912141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.053276"
                                 y3="-1.240688"
                                 z3="-0.892902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.675387"
                                 y3="-1.751296"
                                 z3="0.035501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.453254"
                                 y3="0.685001"
                                 z3="-0.006215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.896306"
                                 y3="-0.783248"
                                 z3="0.923522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.901697"
                                 y3="-0.818351"
                                 z3="-0.875279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C12H24INO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">317.0383699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H24INO2/c1-14-12(15)16-11-9-7-5-3-2-4-6-8-10-13/h14H,2-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,6,5,8,7,10,9,12,11,14,13,15,1,4,3,2/CRV:12.3,15.1/rA:40IOO1NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s2s11;s1s12;s2s3s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 14.620725 0.000000 16.021966 2.363211 0.000000 16.889077 2.272587 2.355380 0.000000 8.285880 6.355272 7.788299 8.627831 0.000000 7.090515 7.575894 9.196496 9.830890 1.545332 0.000000 9.642646 4.996895 6.684793 7.255047 1.545124 2.579258 0.000000 5.709297 8.914932 10.354346 11.185423 2.579866 1.545235 3.961741 0.000000 10.864091 3.822416 5.236159 6.088665 2.579879 3.961917 1.545251 5.159744 0.000000 4.571426 10.153896 11.737298 12.406879 3.961666 2.578182 5.157438 1.546542 6.504328 0.000000 12.201435 2.424092 4.265836 4.687808 3.958242 5.152440 2.573200 6.500190 1.546334 7.730603 0.000000 3.143465 11.477901 12.917953 13.745776 5.152811 3.958503 6.499990 2.572965 7.732685 1.551452 9.058059 0.000000 13.410640 1.487628 2.767855 3.637123 5.127381 6.472729 3.930129 7.707246 2.547503 9.035568 1.529341 10.280188 0.000000 2.226277 12.694543 14.254541 14.946178 6.466598 5.118949 7.698201 3.924825 9.029842 2.540767 10.271355 1.531429 11.567989 0.000000 15.845060 1.411636 1.258884 1.377963 7.559185 8.858550 6.285945 10.137349 4.982655 11.433328 3.730526 12.709630 2.445072 13.972020 0.000000 18.281664 3.671433 2.912966 1.464354 10.002299 11.247242 8.668117 12.572824 7.437998 13.825294 6.094990 15.140505 4.921392 16.365959 2.486823 0.000000 8.333175 6.548664 7.787397 8.798450 1.110086 2.180456 2.180307 2.809218 2.808551 4.251050 4.249284 5.269985 5.246741 6.648917 7.668351 10.127905 0.000000 8.331731 6.546525 7.788254 8.795101 1.110085 2.180400 2.180171 2.808304 2.809041 4.250353 4.248080 5.268889 5.246726 6.647669 7.667031 10.124835 1.776213 0.000000 7.287439 7.647131 9.389775 9.861399 2.179966 1.110168 2.806896 2.180513 4.249083 2.806347 5.267347 4.249438 6.651448 5.236784 8.965993 11.293486 3.095699 2.535584 0.000000 7.287930 7.649915 9.389728 9.865391 2.179961 1.110151 2.807838 2.180544 4.249342 2.806469 5.269239 4.249622 6.652203 5.237402 8.967980 11.297198 2.534945 3.095649 1.776607 0.000000 9.788660 5.108719 6.948825 7.301955 2.180294 2.807918 1.109992 4.250081 2.179753 5.275080 2.800101 6.681236 4.219736 7.777262 6.439644 8.733117 2.535930 3.095769 3.130235 2.579005 0.000000 9.787738 5.105629 6.949099 7.297601 2.180206 2.808391 1.110011 4.249699 2.179777 5.275010 2.797988 6.680679 4.219139 7.776673 6.437589 8.729171 3.095810 2.535067 2.578480 3.132598 1.776342 0.000000 5.774636 9.053265 10.355646 11.315926 2.809725 2.180505 4.250633 1.109690 5.279248 2.181108 6.681592 2.797228 7.788338 4.215171 10.219150 12.671574 3.134392 2.581031 2.535513 3.096041 4.785308 4.442574 0.000000 5.775108 9.055748 10.355728 11.319539 2.809824 2.180566 4.251374 1.109694 5.279577 2.181175 6.683211 2.797359 7.789109 4.215809 10.221023 12.675016 2.582131 3.133083 3.096070 2.535624 4.444437 4.785632 1.776675 0.000000 10.897047 4.134306 5.237329 6.325340 2.806313 4.248337 2.179143 5.275559 1.109912 6.682280 2.185049 7.808469 2.781073 9.158553 5.146417 7.603818 3.129358 2.578011 4.440966 4.782553 3.094538 2.534733 5.159042 5.455976 0.000000 10.900074 4.135545 5.235461 6.327762 2.808335 4.249329 2.179188 5.277934 1.109916 6.683974 2.185315 7.811041 2.780069 9.160829 5.146777 7.605926 2.579678 3.133474 4.783209 4.440460 2.533119 3.094596 5.459355 5.161806 1.776442 0.000000 4.871938 10.209078 11.888774 12.434110 4.249120 2.807150 5.275383 2.180908 6.682885 1.109685 7.808787 2.189870 9.164614 2.772347 11.518022 13.865770 4.442304 4.784287 3.131299 2.577887 5.156890 5.454899 3.095903 2.534686 7.033548 6.806320 0.000000 4.871570 10.206716 11.888547 12.430657 4.248936 2.807001 5.274647 2.180881 6.682482 1.109703 7.807249 2.189882 9.163806 2.771593 11.516201 13.862459 4.784748 4.441867 2.577578 3.131253 5.453615 5.156056 2.534601 3.095938 6.805381 7.034781 1.778775 0.000000 12.327114 2.639014 4.659608 4.751136 4.255970 5.281227 2.812963 6.689706 2.186646 7.820102 1.107329 9.199006 2.161945 10.341205 3.974979 6.177650 4.450745 4.790629 5.457134 5.162372 2.583374 3.132907 7.042789 6.817059 3.102048 2.542914 7.740249 7.939859 0.000000 12.325134 2.636519 4.660048 4.747354 4.255075 5.281437 2.813973 6.688468 2.186413 7.819641 1.107342 9.197538 2.161918 10.340162 3.973436 6.174269 4.790895 4.446639 5.160659 5.461192 3.138141 2.582185 6.812620 7.043145 2.541102 3.102068 7.942319 7.738229 1.779379 0.000000 3.264685 11.585699 12.919733 13.852000 5.273151 4.247886 6.680429 2.805272 7.813805 2.186897 9.189292 1.106638 10.341676 2.172748 12.775209 15.222522 5.452383 5.153539 4.442144 4.784467 7.033765 6.804892 2.572519 3.126590 7.731548 7.936066 3.102753 2.542915 9.458704 9.288015 0.000000 3.264578 11.588492 12.920840 13.855797 5.274099 4.248498 6.681652 2.806046 7.814959 2.186919 9.191291 1.106640 10.343204 2.172782 12.777635 15.226275 5.155630 5.452190 4.784850 4.442578 6.806928 7.034401 3.127656 2.573506 7.933904 7.735308 2.542329 3.102782 9.292480 9.459223 1.777763 0.000000 13.503587 2.121228 2.710321 3.960929 5.306877 6.710114 4.271507 7.849067 2.834234 9.225527 2.198132 10.402078 1.106138 11.731417 2.702000 5.105894 5.191356 5.490360 7.058481 6.829049 4.456937 4.801233 7.975652 7.773453 3.164766 2.611728 9.311756 9.481256 2.533821 3.100145 10.498796 10.346957 0.000000 13.499102 2.121132 2.712359 3.959773 5.303655 6.708260 4.270572 7.845462 2.831736 9.222941 2.198079 10.398206 1.106141 11.728207 2.702481 5.104911 5.484754 5.187956 6.828748 7.057509 4.801018 4.458176 7.768967 7.970918 2.609990 3.159090 9.479577 9.310057 3.100202 2.535537 10.341484 10.495149 1.790787 0.000000 2.715151 12.819286 14.455770 15.049481 6.720354 5.317376 7.858332 4.280947 9.236063 2.845418 10.411034 2.204970 11.747102 1.101292 14.120531 16.480085 7.070433 6.838695 5.201748 5.502138 7.984087 7.780181 4.462769 4.809442 9.320972 9.493371 3.178673 2.624305 10.516812 10.362340 2.541087 3.109126 12.009913 11.871925 0.000000 2.715111 12.821810 14.456765 15.052986 6.721095 5.317826 7.859346 4.281459 9.237035 2.845378 10.412787 2.205004 11.748446 1.101287 14.122730 16.483566 6.840664 7.069939 5.501658 5.202839 7.781823 7.984700 4.809333 4.464282 9.492063 9.323595 2.625069 3.177401 10.365197 10.518368 3.109127 2.541256 11.875345 12.008061 1.805141 0.000000 16.708250 2.346521 3.226542 1.019911 8.529952 9.618806 7.077366 11.038755 6.080224 12.174452 4.580135 13.569770 3.831173 14.700570 2.055957 2.169988 8.777404 8.772502 9.581884 9.587508 7.034827 7.028574 11.228048 11.232983 6.418089 6.422001 12.149801 12.145073 4.506175 4.500645 13.723654 13.728442 4.294010 4.291945 14.762264 14.766725 0.000000 18.324127 3.912498 2.440635 2.083999 10.045453 11.378072 8.811690 12.625103 7.465975 13.948517 6.264062 15.197755 4.919356 16.484105 2.534529 1.101738 10.097487 10.096143 11.488436 11.490444 8.956740 8.954688 12.666673 12.668624 7.535656 7.536080 14.039959 14.038037 6.456725 6.455019 15.232597 15.235195 4.961151 4.961391 16.639725 16.642116 3.016304 0.000000 18.838690 4.294242 3.667519 2.133295 10.587760 11.798307 9.231934 13.142873 8.048066 14.367923 6.680203 15.700383 5.575697 16.902678 3.217203 1.106046 10.805143 10.652489 11.752417 11.891985 9.351472 9.174312 13.196026 13.320615 8.135118 8.331925 14.444877 14.329769 6.835301 6.592924 15.744672 15.850157 5.915788 5.635460 16.953300 17.052771 2.580345 1.793449 0.000000 18.843626 4.294524 3.668593 2.133262 10.590958 11.800539 9.233413 13.146624 8.050499 14.370844 6.681026 15.704561 5.577187 16.906224 3.217591 1.106045 10.660456 10.805591 11.888837 11.758062 9.179395 9.347236 13.321182 13.204730 8.332553 8.141268 14.335780 14.443081 6.596859 6.831288 15.850751 15.753808 5.639023 5.916435 17.051754 16.960242 2.579993 1.793444 1.799151 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.7376482 0.0343501 0.0341183</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= 190 190 190 190 190 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 10296 NPrTT= 50163 LenC2= 7737 LenP2D= 24226.</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= 209 RedAO= T EigKep= 1.27D-03 NBF= 209</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209</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= 189 189 189 190 190 MxSgAt= 40 MxSgA2= 40.</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">-687.004614215536</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.018184509765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013570294229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.314282337661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.296097827896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.192235202003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.122047135658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.391594152701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199358950698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.419966126306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028371973605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.420401630433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000435504126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.420489705925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088075493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.420499718927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010013002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.420500724406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001005478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.420500814132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.420500820967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.420500821555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.420500821600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.420500821591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-687.420500822</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">6.764080106916e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.561783481203e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.215146023532e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=245585061.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      152181 IEndB=      152181 NGot=   402653184 MDV=   161698519</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   161698519 LenY=   161654397</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=  21945 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">-9.41216566e-01 -1.27014409e+00 1.64819306e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012681232 0.005711401 -0.000075665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001909962 -0.011607230 0.000143790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016209703 0.060902528 -0.000723857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018217233 0.016080948 -0.000172448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000024931 -0.005884465 0.000085481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000481104 0.005642832 -0.000082295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000049656 0.005876268 -0.000084933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000092227 -0.004025980 0.000060396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000217912 -0.004123449 0.000064192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001801705 0.001701159 -0.000032727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000965817 0.004527665 -0.000069293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002715201 0.006849993 -0.000090534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001665065 -0.011061712 0.000155060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001645735 -0.008574394 0.000111633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003388573 -0.059931885 0.000728379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001802679 -0.000654131 0.000015006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000062173 -0.000179409 -0.001871086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000058098 -0.000147060 0.001877154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000627 0.000103044 0.001931662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003682 0.000068029 -0.001936764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000059911 0.000200811 -0.001855703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000056152 0.000231891 0.001846909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000046588 -0.000345891 0.001716470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000042679 -0.000372858 -0.001702089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000328167 -0.000184388 0.001412947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000325337 -0.000206261 -0.001407295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000326019 -0.000013608 -0.001871074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000323160 0.000020046 0.001868327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000351587 0.003030424 -0.000897634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000348912 0.003041478 0.000813916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000484697 -0.002349110 -0.000304530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000486521 -0.002328737 0.000371616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003960473 0.003145731 -0.000060947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003951989 0.003128409 -0.000035529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000276834 0.000296314 0.001845749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000276877 0.000255788 -0.001859846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006498773 -0.002676660 0.000022649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005872929 -0.004449974 0.000040930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001935954 -0.000836980 0.000995045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001939845 -0.000860581 -0.000973063</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060902528</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008738665</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">-687.428858650710</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428972620921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113970211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428931265743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041355178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428978906057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047640314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428981082559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002176502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428981169669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428981173684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428981173999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428981174025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428981174019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-687.428981174</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">6.759173067422e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.536520998048e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.202777746012e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=245585061.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      152181 IEndB=      152181 NGot=   402653184 MDV=   161698519</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   161698519 LenY=   161654397</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=  21945 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="209">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209</array>
                     <array dataType="xsd:string" dictRef="x:label" size="209">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.759173067422D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1033.099S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 19:50:32 2018</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="40">I O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">0.029112 -0.288884 -0.264102 -0.389913 -0.392997 -0.393245 -0.389442 -0.385156 -0.392241 -0.381397 -0.393550 -0.293986 -0.299974 -0.821742 0.299008 -0.613567 0.200559 0.200567 0.199555 0.199562 0.200573 0.200582 0.201409 0.201415 0.200286 0.200271 0.201116 0.201116 0.213493 0.213493 0.228133 0.228131 0.228252 0.228326 0.290156 0.290155 0.323006 0.268748 0.226585 0.226586</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="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="209">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="209">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="209">1.03597 0.95319 0.81403 0.95822 1.05800 0.49488 0.71146 0.86038 0.03040 0.03288 0.04272 1.13238 0.85935 0.94789 0.89170 0.96410 1.16181 1.29556 0.17499 0.39904 0.47949 1.13252 0.85921 0.97262 0.85265 1.27907 1.02640 1.07901 0.44990 0.23016 0.41407 1.15908 0.83131 0.81927 0.68878 0.94723 0.97262 1.20872 0.08936 0.16868 0.49441 1.17431 0.81421 0.72332 0.62072 0.85789 0.87811 0.91611 0.04853 0.14121 0.20952 1.17431 0.81421 0.72355 0.62014 0.85789 0.87814 0.91577 0.04907 0.14247 0.20732 1.17431 0.81422 0.72367 0.61978 0.85729 0.87782 0.91663 0.04638 0.14059 0.20916 1.17431 0.81422 0.72398 0.62097 0.85433 0.87837 0.91874 0.04627 0.13844 0.20875 1.17430 0.81424 0.72261 0.62226 0.85479 0.88017 0.91884 0.05606 0.13961 0.19591 1.17432 0.81422 0.72471 0.62206 0.84921 0.88019 0.91945 0.04793 0.14075 0.19981 1.17427 0.81421 0.72444 0.61628 0.85416 0.88318 0.93078 0.05339 0.13281 0.21078 1.17431 0.81422 0.72640 0.60788 0.83575 0.88544 0.93606 0.00521 0.12935 0.18249 1.17444 0.81415 0.74705 0.61883 0.74889 0.84944 0.97563 0.02274 0.09501 0.22660 1.17448 0.81417 0.72453 0.83529 0.75652 0.86149 0.95920 0.13375 0.20055 0.32947 1.17454 0.81440 0.80093 0.12716 0.81779 0.86320 0.78257 0.07307 0.07331 0.16045 1.17424 0.81445 0.73170 0.69599 0.77091 0.96984 0.94929 0.07885 0.21820 0.20424 0.51365 0.29054 0.51365 0.29061 0.51371 0.29158 0.51371 0.29150 0.51373 0.29067 0.51372 0.29080 0.51348 0.28872 0.51348 0.28868 0.51335 0.29106 0.51334 0.29101 0.51320 0.28878 0.51319 0.28887 0.51233 0.27710 0.51230 0.27717 0.51184 0.26161 0.51183 0.26159 0.51347 0.26300 0.51349 0.26314 0.51038 0.20282 0.51038 0.20281 0.49124 0.18450 0.50445 0.22436 0.51156 0.26165 0.51156 0.26166</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">I O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">0.007869 -0.306313 -0.295626 -0.379469 -0.383930 -0.382877 -0.379841 -0.378378 -0.378773 -0.372648 -0.394299 -0.297103 -0.272784 -0.789447 0.312583 -0.607719 0.195812 0.195746 0.194714 0.194789 0.195606 0.195487 0.197805 0.197844 0.195595 0.195654 0.198013 0.197933 0.210571 0.210530 0.226553 0.226577 0.223530 0.223365 0.286799 0.286812 0.324260 0.271191 0.226793 0.226778</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.61683861e-01 -1.34768053e+00 2.24814414e-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">-2.4444 -3.4255 0.0571</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2086</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.2660 -117.2054 -113.8257</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.3733 -0.3309 0.0446</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.8336 8.2269 11.6066 11.3733 -0.3309 0.0446</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1140.6324 -31.5427 1.2157 -142.3102 -192.3209 3.8025 -160.2356 -6.6131 0.6733 -0.1699</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-30566.1941 -467.8890 -206.5106 379.5805 -9.5214 -173.6465 2.1765 8.0123 1.6011 -4663.3180 -4655.6333 -103.3810 0.5403 0.6037 -100.4889</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">-687.4289812</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.621E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.026E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.7457836,6.1165281,8.6292555,8.4557469,-0.2460211,0.0331952</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H24I1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9616839 -1.3476805 0.0224814</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="9.87052361"
                        y3="0.57176843"
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000232988 0.000130056 -0.000000038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000162106 0.000308539 -0.000020683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000029400 0.000023347 -0.000039587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000206239 0.000129129 -0.000030769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000015023 -0.000013733 0.000003629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000016382 0.000000424 0.000000007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012396 0.000012545 -0.000001237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000039557 0.000024959 0.000001712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000119539 0.000104615 0.000003274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000058282 -0.000114753 0.000000959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000227390 -0.000098372 0.000001095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000369870 0.000151874 -0.000001707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000029438 -0.000239821 -0.000013008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000591563 -0.000398175 0.000003333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000141805 -0.000157313 0.000111750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000136652 -0.000031577 -0.000011833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000482 -0.000006883 0.000031501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001533 -0.000013343 -0.000027879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004495 0.000009523 -0.000037889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003884 0.000014356 0.000030587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003630 0.000010460 0.000022983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000713 0.000005532 -0.000030344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010422 -0.000021924 -0.000031698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009859 -0.000014996 0.000035881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000022103 -0.000026957 -0.000012166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000023795 -0.000019258 0.000017309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000789 0.000034755 0.000027373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000238 0.000029368 -0.000034386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000034482 0.000019371 0.000027925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000026320 0.000012966 -0.000034368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000051910 -0.000024727 -0.000030250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000051698 -0.000018911 0.000035917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003336 0.000021050 0.000028569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001088 0.000013494 -0.000015777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000129631 0.000099906 -0.000018058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000128224 0.000102235 0.000010910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000053701 -0.000027600 -0.000007241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000044273 -0.000062639 0.000004026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002730 0.000015936 0.000028880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000006579 0.000016543 -0.000028703</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.71342994"
                        y3="-0.46444099"
                        z3="0.00568421"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.12853781"
                        y3="1.42798247"
                        z3="-0.02548638"/>
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                        x3="-6.96487305"
                        y3="-0.77349129"
                        z3="0.01775273"/>
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                        y3="0.36720558"
                        z3="-0.01127573"/>
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                        x3="2.86234785"
                        y3="-0.50565828"
                        z3="-0.00224453"/>
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                        x3="0.2834582"
                        y3="-0.46205103"
                        z3="-0.0024159"/>
                  <atom elementType="C"
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                        x3="4.16665464"
                        y3="0.32288425"
                        z3="-0.00955453"/>
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                        x3="-0.99235809"
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                        z3="-0.01230944"/>
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                        x3="5.44006325"
                        y3="-0.5546899"
                        z3="-0.00032032"/>
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                        x3="-2.28956341"
                        y3="-0.43185011"
                        z3="0.00016721"/>
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                        y3="0.29298804"
                        z3="-0.00761925"/>
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                        x3="-3.53955541"
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                        z3="-0.01171813"/>
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                        z3="0.00301853"/>
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                        z3="-0.00309277"/>
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                        id="a33"
                        x3="-3.59268738"
                        y3="1.08196974"
                        z3="-0.91743889"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.58903991"
                        y3="1.11116308"
                        z3="0.87310613"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.05131342"
                        y3="-1.22191666"
                        z3="0.91214054"/>
                  <atom elementType="H"
                        id="a36"
                        x3="8.05327643"
                        y3="-1.24068803"
                        z3="-0.89290175"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.67538704"
                        y3="-1.75129558"
                        z3="0.03550125"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.45325381"
                        y3="0.6850008"
                        z3="-0.00621467"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.89630617"
                        y3="-0.78324757"
                        z3="0.92352176"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.90169732"
                        y3="-0.81835141"
                        z3="-0.87527898"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">317.0383699999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H24INO2/c1-14-12(15)16-11-9-7-5-3-2-4-6-8-10-13/h14H,2-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,6,5,8,7,10,9,12,11,14,13,15,1,4,3,2/CRV:12.3,15.1/rA:40IOO1NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s2s11;s1s12;s2s3s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s16;s16;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228368</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H24INO2)]</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="9.87052"
                        y3="0.57177"
                        z3="-0.00721"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.71343"
                        y3="-0.46444"
                        z3="0.00568"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.12854"
                        y3="1.42798"
                        z3="-0.02549"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-6.96487"
                        y3="-0.77349"
                        z3="0.01775"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.58717"
                        y3="0.36721"
                        z3="-0.01128"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.86235"
                        y3="-0.50566"
                        z3="-0.00225"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.28346"
                        y3="-0.46205"
                        z3="-0.00242"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.16666"
                        y3="0.32288"
                        z3="-0.00956"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.99236"
                        y3="0.40973"
                        z3="-0.01231"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.44006"
                        y3="-0.55469"
                        z3="-0.00032"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.28956"
                        y3="-0.43185"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.73944"
                        y3="0.29299"
                        z3="-0.00762"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.53956"
                        y3="0.44921"
                        z3="-0.01172"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.98034"
                        y3="-0.60442"
                        z3="0.00302"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.96968"
                        y3="0.17936"
                        z3="-0.00309"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-8.38451"
                        y3="-0.41439"
                        z3="0.01504"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.59833"
                        y3="1.02386"
                        z3="-0.90624"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.59846"
                        y3="1.04229"
                        z3="0.86988"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.84994"
                        y3="-1.16281"
                        z3="0.89244"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.8508"
                        y3="-1.17995"
                        z3="-0.88408"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.27214"
                        y3="-1.13753"
                        z3="-0.88314"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.27185"
                        y3="-1.11784"
                        z3="0.89309"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.17908"
                        y3="0.99631"
                        z3="0.87235"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.18008"
                        y3="0.97922"
                        z3="-0.90424"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.97917"
                        y3="1.08651"
                        z3="0.86729"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.98104"
                        y3="1.06373"
                        z3="-0.9090"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.42826"
                        y3="-1.22673"
                        z3="-0.88328"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.42709"
                        y3="-1.20963"
                        z3="0.89541"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.3110"
                        y3="-1.10347"
                        z3="-0.87997"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.31002"
                        y3="-1.07798"
                        z3="0.89922"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.75136"
                        y3="0.96116"
                        z3="0.87446"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.75333"
                        y3="0.94289"
                        z3="-0.90321"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.59269"
                        y3="1.08197"
                        z3="-0.91744"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.58904"
                        y3="1.11116"
                        z3="0.87311"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.05131"
                        y3="-1.22192"
                        z3="0.91214"/>
                  <atom elementType="H"
                        id="a36"
                        x3="8.05328"
                        y3="-1.24069"
                        z3="-0.8929"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.67539"
                        y3="-1.7513"
                        z3="0.0355"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.45325"
                        y3="0.6850"
                        z3="-0.00622"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.89631"
                        y3="-0.78325"
                        z3="0.92352"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.9017"
                        y3="-0.81835"
                        z3="-0.87528"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <formula concise="C12H24INO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">317.0383699999999</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/C12H24INO2/c1-14-12(15)16-11-9-7-5-3-2-4-6-8-10-13/h14H,2-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,6,5,8,7,10,9,12,11,14,13,15,1,4,3,2/CRV:12.3,15.1/rA:40IOO1NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s2s11;s1s12;s2s3s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s16;s16;/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-9035.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=000228368-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228368</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">127 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">5 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000568 0.000101 0.020044 0.006035</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">-2.670226e-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">970.3969687845</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">209</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">475</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">209</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="9.870524"
                                 y3="0.571768"
                                 z3="-0.007214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.71343"
                                 y3="-0.464441"
                                 z3="0.005684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.128538"
                                 y3="1.427982"
                                 z3="-0.025486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.964873"
                                 y3="-0.773491"
                                 z3="0.017753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.58717"
                                 y3="0.367206"
                                 z3="-0.011276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.862348"
                                 y3="-0.505658"
                                 z3="-0.002245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.283458"
                                 y3="-0.462051"
                                 z3="-0.002416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.166655"
                                 y3="0.322884"
                                 z3="-0.009555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.992358"
                                 y3="0.409726"
                                 z3="-0.012309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.440063"
                                 y3="-0.55469"
                                 z3="-0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.289563"
                                 y3="-0.43185"
                                 z3="0.000167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.739445"
                                 y3="0.292988"
                                 z3="-0.007619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.539555"
                                 y3="0.449208"
                                 z3="-0.011718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.980341"
                                 y3="-0.604418"
                                 z3="0.003019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.969676"
                                 y3="0.179363"
                                 z3="-0.003093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.38451"
                                 y3="-0.414385"
                                 z3="0.015038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.598332"
                                 y3="1.023864"
                                 z3="-0.906243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.598458"
                                 y3="1.042287"
                                 z3="0.869875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.849939"
                                 y3="-1.162814"
                                 z3="0.892442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.8508"
                                 y3="-1.179947"
                                 z3="-0.884082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.272144"
                                 y3="-1.137532"
                                 z3="-0.883143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.271852"
                                 y3="-1.117839"
                                 z3="0.89309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.179078"
                                 y3="0.996308"
                                 z3="0.872352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.180076"
                                 y3="0.979221"
                                 z3="-0.90424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.979173"
                                 y3="1.086508"
                                 z3="0.867292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.981036"
                                 y3="1.063732"
                                 z3="-0.909004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.428262"
                                 y3="-1.226731"
                                 z3="-0.883282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.42709"
                                 y3="-1.209625"
                                 z3="0.89541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.311004"
                                 y3="-1.103467"
                                 z3="-0.879974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.310019"
                                 y3="-1.077985"
                                 z3="0.899222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.751356"
                                 y3="0.961158"
                                 z3="0.874455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.753325"
                                 y3="0.942888"
                                 z3="-0.903214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.592687"
                                 y3="1.08197"
                                 z3="-0.917439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.58904"
                                 y3="1.111163"
                                 z3="0.873106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.051313"
                                 y3="-1.221917"
                                 z3="0.912141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.053276"
                                 y3="-1.240688"
                                 z3="-0.892902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.675387"
                                 y3="-1.751296"
                                 z3="0.035501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.453254"
                                 y3="0.685001"
                                 z3="-0.006215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.896306"
                                 y3="-0.783248"
                                 z3="0.923522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.901697"
                                 y3="-0.818351"
                                 z3="-0.875279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C12H24INO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">317.0383699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H24INO2/c1-14-12(15)16-11-9-7-5-3-2-4-6-8-10-13/h14H,2-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,6,5,8,7,10,9,12,11,14,13,15,1,4,3,2/CRV:12.3,15.1/rA:40IOO1NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s2s11;s1s12;s2s3s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 14.620725 0.000000 16.021967 2.363211 0.000000 16.889077 2.272587 2.355379 0.000000 8.285880 6.355272 7.788299 8.627831 0.000000 7.090515 7.575894 9.196496 9.830890 1.545332 0.000000 9.642647 4.996895 6.684792 7.255047 1.545125 2.579259 0.000000 5.709297 8.914933 10.354347 11.185424 2.579866 1.545235 3.961741 0.000000 10.864092 3.822417 5.236159 6.088665 2.579879 3.961917 1.545251 5.159745 0.000000 4.571426 10.153896 11.737297 12.406879 3.961666 2.578182 5.157437 1.546541 6.504328 0.000000 12.201435 2.424092 4.265837 4.687809 3.958242 5.152440 2.573200 6.500190 1.546333 7.730602 0.000000 3.143465 11.477901 12.917953 13.745776 5.152811 3.958503 6.499991 2.572964 7.732686 1.551452 9.058059 0.000000 13.410640 1.487629 2.767855 3.637123 5.127381 6.472729 3.930128 7.707246 2.547503 9.035568 1.529341 10.280188 0.000000 2.226277 12.694543 14.254541 14.946178 6.466598 5.118948 7.698201 3.924825 9.029842 2.540767 10.271354 1.531429 11.567988 0.000000 15.845060 1.411635 1.258884 1.377963 7.559185 8.858550 6.285944 10.137349 4.982655 11.433328 3.730526 12.709630 2.445072 13.972019 0.000000 18.281665 3.671433 2.912966 1.464354 10.002299 11.247242 8.668117 12.572824 7.437998 13.825293 6.094990 15.140505 4.921392 16.365959 2.486823 0.000000 8.333175 6.548664 7.787398 8.798451 1.110086 2.180456 2.180307 2.809218 2.808551 4.251050 4.249283 5.269986 5.246741 6.648917 7.668351 10.127905 0.000000 8.331731 6.546525 7.788254 8.795101 1.110085 2.180400 2.180172 2.808304 2.809041 4.250353 4.248079 5.268889 5.246725 6.647669 7.667031 10.124835 1.776214 0.000000 7.287439 7.647131 9.389774 9.861399 2.179966 1.110168 2.806896 2.180513 4.249083 2.806347 5.267347 4.249438 6.651447 5.236784 8.965993 11.293486 3.095698 2.535584 0.000000 7.287930 7.649916 9.389728 9.865391 2.179962 1.110151 2.807838 2.180544 4.249343 2.806468 5.269239 4.249622 6.652203 5.237401 8.967980 11.297198 2.534946 3.095650 1.776607 0.000000 9.788660 5.108719 6.948825 7.301956 2.180294 2.807918 1.109992 4.250081 2.179753 5.275080 2.800101 6.681236 4.219736 7.777261 6.439644 8.733117 2.535930 3.095770 3.130235 2.579005 0.000000 9.787738 5.105630 6.949099 7.297601 2.180206 2.808391 1.110011 4.249699 2.179777 5.275009 2.797988 6.680679 4.219139 7.776672 6.437589 8.729171 3.095810 2.535067 2.578479 3.132598 1.776342 0.000000 5.774637 9.053265 10.355646 11.315926 2.809725 2.180504 4.250634 1.109691 5.279247 2.181109 6.681591 2.797228 7.788337 4.215171 10.219149 12.671574 3.134391 2.581031 2.535512 3.096041 4.785308 4.442574 0.000000 5.775108 9.055748 10.355729 11.319539 2.809824 2.180566 4.251374 1.109693 5.279578 2.181174 6.683210 2.797359 7.789109 4.215809 10.221023 12.675016 2.582131 3.133084 3.096069 2.535624 4.444437 4.785632 1.776674 0.000000 10.897047 4.134306 5.237329 6.325339 2.806313 4.248337 2.179143 5.275560 1.109912 6.682280 2.185049 7.808470 2.781073 9.158553 5.146416 7.603817 3.129358 2.578012 4.440966 4.782554 3.094539 2.534734 5.159042 5.455977 0.000000 10.900074 4.135545 5.235462 6.327762 2.808335 4.249329 2.179188 5.277934 1.109916 6.683974 2.185315 7.811041 2.780069 9.160829 5.146777 7.605926 2.579678 3.133474 4.783209 4.440460 2.533119 3.094596 5.459355 5.161806 1.776443 0.000000 4.871939 10.209077 11.888774 12.434110 4.249120 2.807149 5.275383 2.180908 6.682885 1.109685 7.808786 2.189870 9.164613 2.772347 11.518022 13.865769 4.442304 4.784287 3.131299 2.577887 5.156889 5.454899 3.095903 2.534686 7.033549 6.806319 0.000000 4.871570 10.206716 11.888547 12.430657 4.248936 2.807001 5.274648 2.180881 6.682482 1.109703 7.807248 2.189882 9.163805 2.771593 11.516200 13.862459 4.784748 4.441867 2.577578 3.131253 5.453615 5.156056 2.534602 3.095938 6.805382 7.034781 1.778775 0.000000 12.327114 2.639014 4.659608 4.751136 4.255969 5.281227 2.812962 6.689706 2.186646 7.820101 1.107329 9.199006 2.161945 10.341204 3.974978 6.177650 4.450745 4.790629 5.457134 5.162372 2.583375 3.132907 7.042788 6.817059 3.102048 2.542914 7.740248 7.939859 0.000000 12.325134 2.636519 4.660048 4.747354 4.255075 5.281437 2.813974 6.688469 2.186413 7.819641 1.107343 9.197539 2.161918 10.340162 3.973435 6.174268 4.790896 4.446640 5.160660 5.461192 3.138142 2.582186 6.812620 7.043146 2.541102 3.102068 7.942319 7.738230 1.779379 0.000000 3.264686 11.585699 12.919733 13.851999 5.273150 4.247886 6.680429 2.805271 7.813804 2.186896 9.189291 1.106638 10.341675 2.172748 12.775208 15.222521 5.452382 5.153539 4.442143 4.784467 7.033764 6.804891 2.572519 3.126590 7.731549 7.936065 3.102753 2.542915 9.458703 9.288016 0.000000 3.264579 11.588492 12.920840 13.855796 5.274099 4.248498 6.681652 2.806046 7.814959 2.186919 9.191291 1.106640 10.343204 2.172782 12.777634 15.226274 5.155630 5.452190 4.784849 4.442578 6.806927 7.034401 3.127657 2.573506 7.933905 7.735307 2.542329 3.102783 9.292479 9.459223 1.777764 0.000000 13.503587 2.121228 2.710322 3.960929 5.306876 6.710113 4.271507 7.849067 2.834234 9.225526 2.198132 10.402078 1.106138 11.731416 2.702000 5.105895 5.191356 5.490360 7.058481 6.829049 4.456937 4.801233 7.975652 7.773453 3.164766 2.611728 9.311755 9.481256 2.533821 3.100145 10.498795 10.346957 0.000000 13.499103 2.121132 2.712359 3.959772 5.303655 6.708260 4.270572 7.845462 2.831736 9.222941 2.198079 10.398206 1.106140 11.728207 2.702481 5.104910 5.484755 5.187956 6.828748 7.057509 4.801019 4.458176 7.768967 7.970918 2.609990 3.159090 9.479577 9.310057 3.100202 2.535537 10.341484 10.495149 1.790787 0.000000 2.715152 12.819286 14.455770 15.049480 6.720354 5.317376 7.858332 4.280946 9.236063 2.845418 10.411034 2.204970 11.747102 1.101292 14.120530 16.480084 7.070433 6.838695 5.201747 5.502137 7.984086 7.780181 4.462769 4.809441 9.320972 9.493371 3.178673 2.624305 10.516811 10.362340 2.541087 3.109126 12.009912 11.871925 0.000000 2.715111 12.821809 14.456765 15.052985 6.721095 5.317826 7.859346 4.281458 9.237034 2.845378 10.412786 2.205003 11.748445 1.101287 14.122729 16.483566 6.840663 7.069939 5.501657 5.202838 7.781822 7.984699 4.809333 4.464281 9.492063 9.323594 2.625069 3.177401 10.365196 10.518368 3.109127 2.541256 11.875344 12.008060 1.805142 0.000000 16.708250 2.346521 3.226542 1.019912 8.529952 9.618806 7.077366 11.038756 6.080224 12.174452 4.580135 13.569771 3.831173 14.700570 2.055958 2.169989 8.777404 8.772502 9.581884 9.587508 7.034828 7.028574 11.228048 11.232983 6.418089 6.422002 12.149800 12.145073 4.506175 4.500644 13.723654 13.728442 4.294011 4.291945 14.762264 14.766725 0.000000 18.324128 3.912498 2.440634 2.083999 10.045453 11.378072 8.811690 12.625104 7.465975 13.948517 6.264063 15.197756 4.919356 16.484105 2.534529 1.101738 10.097488 10.096143 11.488437 11.490445 8.956740 8.954689 12.666673 12.668624 7.535656 7.536080 14.039959 14.038037 6.456726 6.455019 15.232597 15.235195 4.961152 4.961391 16.639725 16.642116 3.016305 0.000000 18.838690 4.294242 3.667519 2.133295 10.587760 11.798307 9.231933 13.142873 8.048066 14.367923 6.680203 15.700383 5.575698 16.902678 3.217204 1.106046 10.805143 10.652489 11.752417 11.891985 9.351472 9.174312 13.196026 13.320615 8.135118 8.331926 14.444877 14.329768 6.835301 6.592923 15.744672 15.850156 5.915788 5.635460 16.953299 17.052770 2.580345 1.793449 0.000000 18.843626 4.294523 3.668592 2.133262 10.590957 11.800539 9.233413 13.146624 8.050499 14.370844 6.681026 15.704561 5.577187 16.906223 3.217591 1.106045 10.660456 10.805591 11.888837 11.758062 9.179395 9.347236 13.321181 13.204730 8.332552 8.141268 14.335779 14.443080 6.596859 6.831287 15.850750 15.753808 5.639023 5.916435 17.051753 16.960241 2.579993 1.793444 1.799152 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H24INO2</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="-7.283862"
                                 y3="0.235746"
                                 z3="-0.003409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.323341"
                                 y3="-0.392922"
                                 z3="-0.001129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="8.685049"
                                 y3="1.538525"
                                 z3="0.004401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="9.58254"
                                 y3="-0.639122"
                                 z3="-0.008826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.001972"
                                 y3="0.262628"
                                 z3="0.00405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.248336"
                                 y3="-0.645544"
                                 z3="0.006799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.328331"
                                 y3="-0.529947"
                                 z3="0.006568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.575269"
                                 y3="0.146279"
                                 z3="0.002741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.579306"
                                 y3="0.377167"
                                 z3="0.004696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.823676"
                                 y3="-0.766554"
                                 z3="0.00535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.899507"
                                 y3="-0.427951"
                                 z3="0.003765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.146221"
                                 y3="0.044533"
                                 z3="0.001021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.124408"
                                 y3="0.487746"
                                 z3="0.003756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.361574"
                                 y3="-0.887233"
                                 z3="0.002499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="8.561119"
                                 y3="0.285768"
                                 z3="-0.001017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="10.991597"
                                 y3="-0.240513"
                                 z3="-0.010891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.972075"
                                 y3="0.930825"
                                 z3="0.890001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.972241"
                                 y3="0.925088"
                                 z3="-0.886204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.217179"
                                 y3="-1.3142"
                                 z3="-0.878865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.218367"
                                 y3="-1.307196"
                                 z3="0.897727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.358099"
                                 y3="-1.192812"
                                 z3="0.896403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.358648"
                                 y3="-1.19727"
                                 z3="-0.879934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.606088"
                                 y3="0.807041"
                                 z3="-0.888246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.607415"
                                 y3="0.814088"
                                 z3="0.888414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.547631"
                                 y3="1.041296"
                                 z3="-0.884031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.549323"
                                 y3="1.042733"
                                 z3="0.89241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.793518"
                                 y3="-1.425937"
                                 z3="0.897373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.792017"
                                 y3="-1.432989"
                                 z3="-0.881387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.939291"
                                 y3="-1.08668"
                                 z3="0.892962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.938402"
                                 y3="-1.085427"
                                 z3="-0.886416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.176381"
                                 y3="0.700056"
                                 z3="-0.890062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.178646"
                                 y3="0.705908"
                                 z3="0.887691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.159442"
                                 y3="1.1340"
                                 z3="0.90079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.155795"
                                 y3="1.138733"
                                 z3="-0.889987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.414866"
                                 y3="-1.518776"
                                 z3="-0.898144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.417123"
                                 y3="-1.513052"
                                 z3="0.906987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="9.320474"
                                 y3="-1.62478"
                                 z3="-0.013292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="11.029611"
                                 y3="0.860551"
                                 z3="-0.004589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="11.513904"
                                 y3="-0.607259"
                                 z3="-0.914235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="11.519456"
                                 y3="-0.617738"
                                 z3="0.884878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C12H24INO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">317.0383699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H24INO2/c1-14-12(15)16-11-9-7-5-3-2-4-6-8-10-13/h14H,2-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,6,5,8,7,10,9,12,11,14,13,15,1,4,3,2/CRV:12.3,15.1/rA:40IOO1NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s2s11;s1s12;s2s3s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.7376492 0.0343501 0.0341183</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= 10296 NPrTT= 50163 LenC2= 7737 LenP2D= 24226.</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= 209 RedAO= T EigKep= 1.27D-03 NBF= 209</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209</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= 188 189 189 190 190 MxSgAt= 40 MxSgA2= 40.</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">-687.023052032491</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.986187077631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.036864954860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.289182720317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.302995642686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.129986548735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.159196171583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.388964527433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.258977978699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428376150979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039411623546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428808462741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000432311762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428973114542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164651801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428989214617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016100075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428990912081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001697463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428991116050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428991126305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428991127865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428991127951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.428991127958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-687.428991128</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">6.759172649711e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.536520955639e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.202777730755e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=245585413.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      152533 IEndB=      152533 NGot=   402653184 MDV=   161698167</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   161698167 LenY=   161654045</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=  21945 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 402652571 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=245444760.</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= 21945 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 9.20D-15 1.00D-09 XBig12= 2.35D+02 6.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 9.20D-15 1.00D-09 XBig12= 7.25D+01 3.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 9.20D-15 1.00D-09 XBig12= 1.88D-01 5.00D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">119 vectors produced by pass 3 Test12= 9.20D-15 1.00D-09 XBig12= 8.08D-05 1.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 9.20D-15 1.00D-09 XBig12= 7.70D-09 1.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 9.20D-15 1.00D-09 XBig12= 7.67D-13 7.36D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.20D-15 1.00D-09 XBig12= 1.36D-16 1.31D-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 540 with 123 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 171.00 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">261.779 -18.502 139.553 -0.011 0.030 111.681</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">316.814 -40.450 257.713 0.068 0.142 190.175</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">PT1811S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 19:58:18 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.78989 -18.73656 -14.02752 -10.03617 -9.94617 -9.94548 -9.93010 -9.90897 -9.90319 -9.89682 -9.89645 -9.89628 -9.89381 -9.89315 -9.89235 -0.99576 -0.91534 -0.84713 -0.74484 -0.73309 -0.71139 -0.68312 -0.65706 -0.63658 -0.60883 -0.57690 -0.54764 -0.53349 -0.52718 -0.52017 -0.51760 -0.48637 -0.44310 -0.43812 -0.42516 -0.42145 -0.40677 -0.39247 -0.39010 -0.38424 -0.37976 -0.36958 -0.36896 -0.35159 -0.34993 -0.34882 -0.33395 -0.32873 -0.31875 -0.30691 -0.30582 -0.29523 -0.29356 -0.29241 -0.28593 -0.28349 -0.27936 -0.26669 -0.23994 -0.22204 -0.22149 -0.22024 -0.21407</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.06803 0.00304 0.03731 0.03946 0.04338 0.04759 0.07387 0.07960 0.08159 0.08501 0.09857 0.10548 0.10783 0.11368 0.12514 0.12977 0.13120 0.13557 0.14608 0.14915 0.14925 0.15442 0.16771 0.16795 0.16993 0.17293 0.17327 0.17657 0.17790 0.18651 0.18801 0.18993 0.19459 0.19836 0.21782 0.21905 0.22155 0.22826 0.22941 0.23357 0.23914 0.24309 0.25844 0.26086 0.27825 0.27963 0.28090 0.29270 0.29642 0.30118 0.30366 0.30895 0.31402 0.32744 0.33288 0.33407 0.34685 0.36414 0.37147 0.37318 0.37476 0.40379 0.41706 0.41890 0.42993 0.44246 0.45973 0.46410 0.46650 0.47720 0.48951 0.50041 0.50527 0.51287 0.51784 0.53275 0.54236 0.56356 0.57968 0.59025 0.61725 0.65353 0.73417 0.73886 0.74547 0.76413 0.78176 0.80201 0.81517 0.84145 0.84224 0.86564 0.86587 0.88985 0.91201 0.92596 0.94335 0.96072 0.96522 0.96796 0.97723 0.98718 0.99885 1.01359 1.01812 1.01853 1.05789 1.06160 1.07673 1.09409 1.10025 1.11113 1.11411 1.12072 1.14338 1.15025 1.16432 1.16671 1.16722 1.17385 1.20749 1.24561 1.28358 1.30344 1.36790 1.38240 1.45541 1.54410 1.65236 1.72378 12.50511 22.36296 22.46592 22.51107 22.54338 22.54861 22.57621 22.60522 22.63180 22.65382 22.67049 22.68016 22.68548 31.47095 41.52153 41.53877</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">I O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">0.007873 -0.306313 -0.295635 -0.379468 -0.383929 -0.382876 -0.379841 -0.378379 -0.378764 -0.372637 -0.394305 -0.297108 -0.272778 -0.789448 0.312589 -0.607726 0.195812 0.195744 0.194714 0.194787 0.195604 0.195488 0.197803 0.197844 0.195593 0.195652 0.198010 0.197932 0.210571 0.210531 0.226551 0.226578 0.223527 0.223365 0.286798 0.286811 0.324261 0.271190 0.226797 0.226780</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">I O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.007873 -0.306313 -0.295635 -0.055208 0.007627 0.006626 0.011251 0.017268 0.012482 0.023304 0.026798 0.156021 0.174114 -0.215838 0.312589 0.117042</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.98919685e-01 -1.32046751e+00 -4.05074297e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.61779137e+02 -1.85019778e+01 1.39552668e+02 -1.08033380e-02 3.03376072e-02 1.11681136e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0011 0.0007 0.0009 1.4586 4.1183 11.5955 17.8485 20.1411 28.7540</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">13.2991 17.8438 24.8514 43.5739 52.2656 55.9656 76.5593 89.6550 93.0477 105.0513 112.3275 118.2028 129.2637 139.3802 157.3722 157.9965 172.3338 182.0938 218.1441 261.1996 301.2041 355.6696 376.2074 460.1396 470.9313 529.0899 571.8941 584.7123 670.8758 699.8340 725.0550 730.5256 736.6204 751.2681 780.3310 826.8432 871.3864 886.2548 949.0842 949.5848 983.5994 991.1257 1006.7447 1029.0883 1035.9353 1047.9820 1064.5310 1073.2049 1079.1104 1080.9156 1106.2044 1109.1511 1126.0853 1144.4924 1153.8463 1190.0037 1193.1794 1203.4839 1215.4734 1220.9866 1249.0855 1249.4664 1270.1828 1279.4125 1280.3349 1286.8702 1291.5949 1300.0748 1301.6638 1309.4901 1332.8766 1347.3632 1356.6861 1359.4845 1374.6928 1428.9795 1446.8370 1461.9561 1462.3403 1462.4943 1466.2506 1467.7405 1470.7906 1476.8700 1483.1091 1484.8946 1488.2171 1492.2810 1518.4500 1672.7743 2952.6063 2953.5213 2956.9593 2958.9725 2964.1758 2969.0465 2976.1982 2987.0692 2987.6313 2993.4658 2995.8252 2998.6164 3001.5838 3012.6832 3027.5001 3039.1149 3045.5316 3049.0745 3052.2861 3059.0298 3072.3086 3109.8822 3133.5632 3579.2953</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">4.7447 5.5095 4.6128 2.5308 4.9199 2.8760 2.0290 8.3687 2.1216 1.2528 1.8627 4.9119 1.9154 2.4896 1.9704 2.2554 4.5381 3.7968 4.7447 3.8786 4.5341 3.9895 3.8024 3.5147 3.3863 4.1242 1.1090 4.3535 5.7012 11.6293 1.0624 1.0714 1.0881 1.1222 1.1647 1.2222 4.6727 1.2449 6.7993 1.2220 5.2431 5.4063 1.1456 4.0425 4.1388 1.0357 2.8159 3.1212 2.4706 2.2020 4.8761 3.8002 1.2791 1.7185 1.4288 1.1760 1.6565 2.2166 1.2529 1.4343 1.2815 1.3098 1.1776 1.0755 1.2895 1.0900 1.0843 1.1117 1.1046 1.3163 1.3726 1.4679 1.5893 1.6262 1.5077 1.1646 1.1034 1.2434 1.0891 1.1086 1.0658 1.0753 1.0905 1.0963 1.0956 1.0444 1.0974 1.0927 1.4417 8.8573 1.0588 1.0588 1.0592 1.0590 1.0592 1.0585 1.0355 1.0967 1.0596 1.0985 1.0595 1.0566 1.1008 1.1033 1.1045 1.1046 1.1050 1.0561 1.1026 1.1044 1.1080 1.0979 1.1104 1.0772</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0005 0.0010 0.0017 0.0028 0.0079 0.0053 0.0070 0.0396 0.0108 0.0081 0.0138 0.0404 0.0189 0.0285 0.0288 0.0332 0.0794 0.0742 0.1330 0.1559 0.2424 0.2973 0.3171 0.4384 0.4425 0.6802 0.2137 0.8769 1.5118 3.3558 0.3291 0.3369 0.3479 0.3732 0.4178 0.4923 2.0905 0.5761 3.6085 0.6492 2.9886 3.1290 0.6841 2.5223 2.6169 0.6701 1.8801 2.1181 1.6951 1.5158 3.5156 2.7545 0.9557 1.3263 1.1207 0.9812 1.3895 1.8916 1.0906 1.2598 1.1781 1.2048 1.1194 1.0372 1.2454 1.0635 1.0658 1.1071 1.1027 1.3299 1.4367 1.5700 1.7236 1.7708 1.6788 1.4011 1.3609 1.5657 1.3722 1.3970 1.3500 1.3648 1.3899 1.4088 1.4199 1.3568 1.4320 1.4337 1.9585 14.6025 5.4386 5.4416 5.4566 5.4631 5.4832 5.4978 5.4039 5.7655 5.5724 5.7998 5.6027 5.5975 5.8435 5.9001 5.9648 6.0108 6.0386 5.7851 6.0524 6.0887 6.1618 6.2562 6.4238 8.1309</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.0596 0.1532 0.2479 0.8663 1.4688 0.8515 2.8319 0.1525 0.0158 0.5078 2.9690 0.3434 0.5594 4.3077 0.1115 0.9300 4.5292 0.2785 4.1758 0.1322 10.6419 7.7083 7.6131 0.2437 6.6555 1.9055 139.6037 31.1806 12.0176 23.3712 13.1746 1.1847 13.9660 0.0014 1.5486 0.4436 16.6003 0.4404 50.5858 1.0340 0.6554 27.7342 0.4665 1.4104 0.6719 1.4102 0.7717 14.5310 7.2086 8.1853 187.6379 109.3657 0.0205 14.6655 0.6495 11.2450 0.3856 293.2934 62.1327 0.2288 5.2545 0.1350 1.4693 0.0233 20.3958 0.0248 0.1566 0.1256 0.0849 5.8461 3.1201 0.1998 2.4946 0.5798 18.9136 30.2479 3.2591 106.2248 14.8901 28.1152 0.3147 0.4654 2.2076 1.3836 0.5799 14.7836 12.9853 22.9749 159.8361 273.0357 0.3053 0.1046 0.7214 1.7235 7.4882 163.8813 87.1267 0.0149 20.1069 0.7195 27.7642 52.5079 0.0153 2.7521 0.7843 36.3902 89.3352 20.3865 39.1937 78.6812 97.7252 3.9115 14.3683 32.7118</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="114">19.13 25.67 35.76 62.69 75.20 80.52 110.15 128.99 133.87 151.15 161.61 170.07 185.98 200.54 226.42 227.32 247.95 261.99 313.86 375.81 433.37 511.73 541.28 662.04 677.56 761.24 822.83 841.27 965.24 1006.90 1043.19 1051.06 1059.83 1080.91 1122.72 1189.64 1253.73 1275.12 1365.52 1366.24 1415.18 1426.01 1448.48 1480.63 1490.48 1507.81 1531.62 1544.10 1552.60 1555.19 1591.58 1595.82 1620.18 1646.67 1660.13 1712.15 1716.72 1731.54 1748.79 1756.73 1797.15 1797.70 1827.51 1840.79 1842.11 1851.52 1858.31 1870.52 1872.80 1884.06 1917.71 1938.55 1951.97 1955.99 1977.87 2055.98 2081.67 2103.43 2103.98 2104.20 2109.60 2111.75 2116.14 2124.88 2133.86 2136.43 2141.21 2147.06 2184.71 2406.75 4248.14 4249.45 4254.40 4257.30 4264.78 4271.79 4282.08 4297.72 4298.53 4306.92 4310.32 4314.33 4318.60 4334.57 4355.89 4372.60 4381.84 4386.93 4391.55 4401.26 4420.36 4474.42 4508.49 5149.80</array>
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-687.138551</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">229.164</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">86.363</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.445</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.939</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.894</scalar>
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               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000228368</scalar>
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               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2085</scalar>
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               </property>
            </propertyList>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.008E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3468562</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3680293</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H24I1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9616595 -1.3476639 0.0224564</array>
                  <array dataType="xsd:double"
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                        x3="5.440063"
                        y3="-0.55469"
                        z3="-0.00032"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.289563"
                        y3="-0.43185"
                        z3="0.000167"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.739445"
                        y3="0.292988"
                        z3="-0.007619"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.539555"
                        y3="0.449208"
                        z3="-0.011718"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.980341"
                        y3="-0.604418"
                        z3="0.003019"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.969676"
                        y3="0.179363"
                        z3="-0.003093"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-8.38451"
                        y3="-0.414385"
                        z3="0.015038"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.598332"
                        y3="1.023864"
                        z3="-0.906243"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.598458"
                        y3="1.042287"
                        z3="0.869875"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.849939"
                        y3="-1.162814"
                        z3="0.892442"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.8508"
                        y3="-1.179947"
                        z3="-0.884082"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.272144"
                        y3="-1.137532"
                        z3="-0.883143"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.271852"
                        y3="-1.117839"
                        z3="0.89309"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.179078"
                        y3="0.996308"
                        z3="0.872352"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.180076"
                        y3="0.979221"
                        z3="-0.90424"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.979173"
                        y3="1.086508"
                        z3="0.867292"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.981036"
                        y3="1.063732"
                        z3="-0.909004"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.428262"
                        y3="-1.226731"
                        z3="-0.883282"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.42709"
                        y3="-1.209625"
                        z3="0.89541"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.311004"
                        y3="-1.103467"
                        z3="-0.879974"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.310019"
                        y3="-1.077985"
                        z3="0.899222"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.751356"
                        y3="0.961158"
                        z3="0.874455"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.753325"
                        y3="0.942888"
                        z3="-0.903214"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.592687"
                        y3="1.08197"
                        z3="-0.917439"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.58904"
                        y3="1.111163"
                        z3="0.873106"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.051313"
                        y3="-1.221917"
                        z3="0.912141"/>
                  <atom elementType="H"
                        id="a36"
                        x3="8.053276"
                        y3="-1.240688"
                        z3="-0.892902"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.675387"
                        y3="-1.751296"
                        z3="0.035501"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.453254"
                        y3="0.685001"
                        z3="-0.006215"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.896306"
                        y3="-0.783248"
                        z3="0.923522"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.901697"
                        y3="-0.818351"
                        z3="-0.875279"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">317.0383699999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H24INO2/c1-14-12(15)16-11-9-7-5-3-2-4-6-8-10-13/h14H,2-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,6,5,8,7,10,9,12,11,14,13,15,1,4,3,2/CRV:12.3,15.1/rA:40IOO1NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s2s11;s1s12;s2s3s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
