<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000135274</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="2.2038"
                        y3="-3.9834"
                        z3="-0.2012"/>
                  <atom elementType="I"
                        id="a2"
                        x3="-2.4608"
                        y3="-3.6790"
                        z3="0.3860"/>
                  <atom elementType="O" id="a3" x3="2.6672" y3="0.8803" z3="0.0454"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.4003"
                        y3="1.2031"
                        z3="0.2332"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.5706"
                        y3="-1.4013"
                        z3="1.3107"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.8243"
                        y3="-1.4706"
                        z3="-0.2122"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1873"
                        y3="2.4030"
                        z3="-0.2372"/>
                  <atom elementType="C" id="a8" x3="1.5022" y3="2.9767" z3="0.2988"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0166"
                        y3="3.1552"
                        z3="0.3271"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.7192"
                        y3="2.2626"
                        z3="-0.2766"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.3298"
                        y3="2.5647"
                        z3="-0.1667"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.7887"
                        y3="0.1794"
                        z3="-0.4760"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.6090"
                        y3="0.5936"
                        z3="-0.2001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.6612"
                        y3="-1.2979"
                        z3="-0.1120"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.6297"
                        y3="-0.8567"
                        z3="0.2768"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.3977"
                        y3="-1.9026"
                        z3="-0.7257"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.4273"
                        y3="-1.6270"
                        z3="-0.2703"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.1213"
                        y3="1.3405"
                        z3="0.0245"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.1785"
                        y3="2.4660"
                        z3="-1.3321"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.5673"
                        y3="4.0458"
                        z3="0.0664"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.5106"
                        y3="2.8735"
                        z3="1.3908"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.9879"
                        y3="3.0979"
                        z3="1.4221"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.9644"
                        y3="4.2137"
                        z3="0.0485"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.6299"
                        y3="2.7036"
                        z3="0.1450"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.7430"
                        y3="2.3874"
                        z3="-1.3656"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.1677"
                        y3="3.1214"
                        z3="0.2683"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.3885"
                        y3="2.6352"
                        z3="-1.2591"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.6989"
                        y3="0.5889"
                        z3="-0.0221"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.8420"
                        y3="0.3026"
                        z3="-1.5637"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.6842"
                        y3="0.6372"
                        z3="-1.2940"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.4719"
                        y3="1.1313"
                        z3="0.2115"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.5554"
                        y3="-1.8412"
                        z3="-0.4357"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.6356"
                        y3="-0.8973"
                        z3="1.3724"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.4989"
                        y3="-1.3929"
                        z3="-0.3599"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.4189"
                        y3="-1.8066"
                        z3="-1.8166"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.4421"
                        y3="-1.6272"
                        z3="-1.3664"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.4850"
                        y3="-1.1734"
                        z3="0.0548"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.7949"
                        y3="-0.8894"
                        z3="1.5976"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.5773"
                        y3="-0.9782"
                        z3="0.1569"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <formula concise="C 11 H 22 I 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">449.92423999999977</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/C11H22I2O4/c12-6-10(14)8-16-4-2-1-3-5-17-9-11(15)7-13/h10-11,14-15H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,16,17,12,13,14,15,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:39IIOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s4s9;s3;s4;s5s12;s6s13;s1s14;s2s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s5;s6;/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-28914.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=000135274.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000135274</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">127 127 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">16 17 10 12 11 13 14 38 15 39 8 9 18 19 10 20 21 11 22 23 24 25 26 27 14 28 29 15 30 31 16 32 17 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">2.1546 2.1547 1.4203 1.4216 1.4209 1.4213 1.4293 0.9727 1.4294 0.9725 1.5315 1.5276 1.0962 1.0967 1.5238 1.096 1.0969 1.5222 1.0969 1.0958 1.0962 1.0964 1.096 1.0962 1.5268 1.0964 1.096 1.5268 1.0973 1.0969 1.5293 1.0952 1.5292 1.0964 1.0961 1.0953 1.0962 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">10 11 14 15 8 8 8 9 9 18 7 7 7 10 10 20 7 7 7 11 11 22 3 3 3 8 8 24 4 4 4 9 9 26 3 3 3 14 14 28 4 4 4 15 15 30 5 5 5 12 12 16 6 6 6 13 13 17 1 1 1 14 14 34 2 2 2 15 15 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">3 4 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">12 13 38 39 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 12 16 32 16 32 32 13 17 33 17 33 33 14 34 35 34 35 35 15 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">111.5816 111.5511 107.8229 107.4471 111.2785 109.3427 109.5587 109.9751 109.522 107.0684 112.2097 110.0108 108.6484 109.2451 109.0083 107.6028 111.6566 108.8096 110.1319 109.0357 109.4721 107.6394 109.9526 109.5588 109.6804 109.2536 109.8189 108.5535 108.8598 109.7011 109.8423 109.4965 110.1521 108.7781 108.8888 108.5982 110.3013 109.3901 110.453 109.1779 108.8829 110.19 110.1446 110.3757 109.7408 107.4985 108.2153 108.57 108.0621 110.8493 109.9578 111.0876 108.2062 108.5667 108.7518 110.859 110.3268 110.0656 111.0098 107.1002 109.1978 111.0809 110.428 107.9083 111.0098 107.7091 108.5064 110.3169 111.2049 107.9699</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">12 12 12 10 10 10 13 13 13 11 11 11 38 38 38 39 39 39 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 12 12 12 32 32 32 6 6 6 13 13 13 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 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 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 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">10 10 10 12 12 12 11 11 11 13 13 13 14 14 14 15 15 15 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">8 24 25 14 28 29 9 26 27 15 30 31 12 16 32 13 17 33 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 5 16 32 5 16 32 5 16 32 6 17 33 6 17 33 6 17 33 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">179.9938 -59.9226 59.1353 -179.228 61.7356 -57.8711 179.9983 60.2013 -59.3177 -179.2333 59.5786 -58.8548 58.8351 -61.5509 177.8658 -60.5484 179.0612 59.3087 -178.6485 -56.8056 60.7484 59.6667 -178.4904 -60.9364 -57.3875 64.4554 -177.9906 -178.2524 -57.8562 59.9068 -56.9363 63.4599 -178.7771 60.4652 -179.1387 -61.3757 -59.1945 -179.4631 61.5807 178.5266 58.258 -60.6982 61.2003 -59.0683 -178.0245 59.3713 179.2952 -61.1221 -60.8923 59.0315 178.6143 -178.4081 -58.4842 61.0986 -57.6723 61.2802 -175.4964 60.8681 179.8206 -56.956 -178.9365 -59.984 63.2394 -177.688 -58.7394 63.4485 -56.6135 62.3351 -175.477 61.6848 -179.3666 -57.1787 -60.7755 58.2781 177.9639 -179.5138 -60.4602 59.2255 57.9166 176.9702 -63.344 -60.7812 58.5372 178.3074 -179.5121 -60.1938 59.5764 58.1478 177.4661 -62.7637</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">208</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 10440 NPrTT= 50479 LenC2= 9440 LenP2D= 29468.</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= 216 RedAO= T EigKep= 2.50D-03 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 30 out of a maximum of 208</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="111">0.00156 0.00249 0.00288 0.00357 0.00424 0.00444 0.00493 0.00538 0.00615 0.00713 0.01091 0.01187 0.01378 0.02063 0.03555 0.03637 0.04012 0.04495 0.04579 0.04777 0.04872 0.04916 0.05042 0.05117 0.05269 0.05441 0.05489 0.05567 0.05689 0.05731 0.05775 0.05814 0.05986 0.06113 0.06206 0.06867 0.07235 0.07469 0.08390 0.08406 0.08429 0.10861 0.10976 0.11142 0.11308 0.12053 0.12269 0.12319 0.12475 0.12678 0.13323 0.13574 0.13619 0.13967 0.15151 0.15552 0.16014 0.16177 0.16250 0.16608 0.17405 0.17804 0.20318 0.21357 0.21775 0.21894 0.22012 0.22137 0.22578 0.23047 0.23422 0.23985 0.24999 0.25990 0.28819 0.29283 0.29551 0.29710 0.29998 0.30727 0.31155 0.31660 0.33819 0.33891 0.34003 0.34031 0.34038 0.34070 0.34080 0.34093 0.34109 0.34117 0.34128 0.34144 0.34147 0.34175 0.34178 0.34251 0.34364 0.34528 0.34654 0.36484 0.39302 0.39980 0.42147 0.42432 0.42525 0.44164 0.51148 0.52353 0.53786</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.54801101D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00055450 0.00000023</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="198">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="198">4.17759 4.20111 2.78613 2.77803 2.77772 2.76401 2.76366 1.88026 2.76871 1.87688 2.91723 2.91804 2.08652 2.09917 2.89584 2.09593 2.09399 2.89761 2.09284 2.09654 2.10115 2.10283 2.10180 2.10528 2.92082 2.09849 2.09936 2.90923 2.10188 2.09698 2.90873 2.08582 2.89734 2.09618 2.07944 2.08240 2.08077 2.07745 1.97789 1.98120 1.85620 1.89193 1.97182 1.90368 1.90909 1.90013 1.91015 1.86596 1.97086 1.92432 1.91794 1.89231 1.89098 1.86398 1.96978 1.91139 1.92620 1.89589 1.88987 1.86765 1.88144 1.90378 1.91096 1.94278 1.93376 1.89087 1.87479 1.91670 1.91122 1.93682 1.93511 1.88927 1.84962 1.92455 1.93113 1.89499 1.95610 1.90665 1.85725 1.94151 1.94454 1.92281 1.90271 1.89469 1.90072 1.97010 1.83733 1.93128 1.90357 1.91778 1.83332 1.96616 1.94048 1.91736 1.89418 1.90989 1.95835 1.84237 1.82260 1.95647 1.95209 1.92455 1.94467 1.82919 1.83872 1.95057 1.94297 1.95161 3.07219 -1.09925 0.96716 2.86353 0.81593 -1.29539 -3.11917 1.05596 -1.01635 3.02456 0.93002 -1.18671 0.86007 -1.29209 2.89922 -3.13265 1.06389 -1.08721 3.02361 -1.13986 0.91017 0.90796 3.02768 -1.20548 -1.12728 0.99244 3.04247 -3.13872 -1.02440 1.02730 -1.02106 1.09326 -3.13823 1.01276 3.12708 -1.10441 -1.17027 3.02573 0.92040 2.97520 0.88802 -1.21732 0.95840 -1.12878 3.04907 1.03141 3.12673 -1.05623 -1.09170 1.00362 3.10385 -3.11413 -1.01881 1.08142 -1.02606 1.14911 -3.02251 1.04124 -3.06678 -0.95521 -3.13423 -0.95906 1.15251 3.08000 -1.08429 1.00323 -1.09658 1.02232 3.10984 0.98084 3.09974 -1.09592 -1.06086 1.00882 -3.10243 3.08721 -1.12631 1.04563 0.98409 3.05376 -1.05749 -1.19450 0.84547 3.04166 3.05145 -1.19176 1.00443 0.97355 3.01352 -1.07347</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="198">0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00010 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00009 -0.00007 0.00001 0.00002 0.00000 0.00003 0.00001 0.00008 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00007 -0.00002 0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00003 0.00000 0.00003 -0.00006 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 0.00005 0.00004 -0.00006 0.00002 0.00000 0.00002 0.00000 -0.00005 0.00002 0.00001 0.00001 0.00004 0.00004 -0.00004 -0.00006 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00004 -0.00005 -0.00001 0.00000 -0.00006 0.00008 0.00015 0.00011 0.00011 -0.00039 -0.00040 -0.00039 0.00021 0.00026 0.00026 0.00003 0.00001 -0.00001 0.00032 0.00038 0.00035 -0.00001 0.00001 -0.00005 -0.00013 -0.00014 -0.00016 -0.00010 -0.00011 -0.00013 -0.00013 -0.00013 -0.00016 0.00031 0.00034 0.00030 0.00029 0.00031 0.00028 0.00031 0.00034 0.00030 0.00007 0.00009 0.00011 0.00005 0.00007 0.00009 0.00009 0.00011 0.00013 -0.00004 -0.00005 -0.00010 -0.00006 -0.00007 -0.00012 0.00000 -0.00001 -0.00006 0.00011 0.00009 0.00009 0.00014 0.00012 0.00012 0.00010 0.00008 0.00008 -0.00024 -0.00020 -0.00025 -0.00027 -0.00024 -0.00029 -0.00026 -0.00023 -0.00028 0.00003 0.00004 0.00005 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 -0.00016 -0.00019 -0.00014 -0.00017 -0.00020 -0.00015 -0.00008 -0.00011 -0.00006</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="198">0.00005 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00014 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00006 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00007 -0.00012 0.00002 0.00004 0.00002 0.00005 0.00000 0.00012 -0.00002 -0.00005 -0.00004 -0.00001 -0.00002 0.00012 -0.00004 -0.00002 0.00000 -0.00003 -0.00004 0.00001 0.00002 0.00001 -0.00005 0.00002 0.00000 0.00004 0.00001 0.00000 -0.00006 0.00003 -0.00002 0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00002 -0.00005 0.00003 0.00003 0.00007 -0.00008 -0.00006 0.00003 0.00000 0.00001 0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00007 -0.00003 -0.00005 0.00006 -0.00005 -0.00001 0.00005 -0.00006 0.00002 -0.00004 -0.00005 0.00008 0.00033 0.00028 0.00030 -0.00065 -0.00068 -0.00064 0.00015 0.00020 0.00021 0.00034 0.00030 0.00029 0.00053 0.00053 0.00054 -0.00011 -0.00012 -0.00014 -0.00008 -0.00006 -0.00012 -0.00004 -0.00001 -0.00008 -0.00007 -0.00004 -0.00011 0.00033 0.00038 0.00030 0.00029 0.00035 0.00027 0.00033 0.00038 0.00030 0.00016 0.00016 0.00018 0.00013 0.00013 0.00015 0.00018 0.00017 0.00020 -0.00002 -0.00002 -0.00006 -0.00005 -0.00005 -0.00010 0.00001 0.00001 -0.00003 0.00001 0.00008 0.00007 0.00002 0.00010 0.00008 -0.00002 0.00006 0.00004 -0.00009 -0.00005 -0.00008 -0.00007 -0.00003 -0.00007 -0.00006 -0.00001 -0.00005 0.00026 0.00031 0.00031 0.00021 0.00026 0.00026 0.00020 0.00025 0.00025 0.00020 0.00013 0.00017 0.00018 0.00011 0.00015 0.00023 0.00016 0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="198">4.17765 4.20114 2.78612 2.77802 2.77770 2.76404 2.76369 1.88025 2.76857 1.87685 2.91724 2.91803 2.08652 2.09916 2.89581 2.09594 2.09400 2.89759 2.09286 2.09655 2.10115 2.10283 2.10181 2.10529 2.92084 2.09848 2.09938 2.90929 2.10187 2.09698 2.90870 2.08582 2.89734 2.09620 2.07944 2.08240 2.08077 2.07745 1.97792 1.98120 1.85618 1.89200 1.97170 1.90371 1.90913 1.90015 1.91020 1.86595 1.97099 1.92430 1.91789 1.89228 1.89098 1.86396 1.96990 1.91135 1.92618 1.89589 1.88983 1.86762 1.88145 1.90380 1.91097 1.94272 1.93378 1.89087 1.87483 1.91671 1.91122 1.93676 1.93513 1.88925 1.84967 1.92454 1.93114 1.89500 1.95608 1.90663 1.85729 1.94150 1.94452 1.92283 1.90267 1.89472 1.90075 1.97017 1.83725 1.93122 1.90360 1.91778 1.83332 1.96620 1.94048 1.91735 1.89415 1.90989 1.95842 1.84234 1.82255 1.95653 1.95204 1.92454 1.94473 1.82913 1.83874 1.95053 1.94293 1.95169 3.07251 -1.09897 0.96745 2.86288 0.81525 -1.29603 -3.11901 1.05616 -1.01613 3.02490 0.93032 -1.18642 0.86060 -1.29156 2.89977 -3.13276 1.06377 -1.08735 3.02353 -1.13992 0.91005 0.90793 3.02766 -1.20555 -1.12734 0.99239 3.04236 -3.13839 -1.02401 1.02760 -1.02077 1.09361 -3.13797 1.01308 3.12746 -1.10411 -1.17010 3.02589 0.92058 2.97534 0.88815 -1.21716 0.95858 -1.12861 3.04927 1.03139 3.12671 -1.05629 -1.09175 1.00357 3.10376 -3.11412 -1.01880 1.08139 -1.02605 1.14920 -3.02243 1.04126 -3.06668 -0.95513 -3.13425 -0.95900 1.15255 3.07990 -1.08434 1.00315 -1.09666 1.02229 3.10977 0.98079 3.09973 -1.09597 -1.06060 1.00912 -3.10213 3.08741 -1.12605 1.04588 0.98429 3.05401 -1.05724 -1.19430 0.84560 3.04183 3.05163 -1.19165 1.00458 0.97377 3.01368 -1.07328</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">0.000033 0.000006 0.002769 0.000554</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">-2.603936e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">16 17 10 12 11 13 14 38 15 39 8 9 18 19 10 20 21 11 22 23 24 25 26 27 14 28 29 15 30 31 16 32 17 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">2.2107 2.2231 1.4744 1.4701 1.4699 1.4627 1.4625 0.995 1.4651 0.9932 1.5437 1.5442 1.1041 1.1108 1.5324 1.1091 1.1081 1.5333 1.1075 1.1094 1.1119 1.1128 1.1122 1.1141 1.5456 1.1105 1.1109 1.5395 1.1123 1.1097 1.5392 1.1038 1.5332 1.1093 1.1004 1.102 1.1011 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">10 11 14 15 8 8 8 9 9 18 7 7 7 10 10 20 7 7 7 11 11 22 3 3 3 8 8 24 4 4 4 9 9 26 3 3 3 14 14 28 4 4 4 15 15 30 5 5 5 12 12 16 6 6 6 13 13 17 1 1 1 14 14 34 2 2 2 15 15 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">3 4 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">12 13 38 39 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 12 16 32 16 32 32 13 17 33 17 33 33 14 34 35 34 35 35 15 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">113.325 113.5145 106.3526 108.3997 112.9771 109.073 109.3829 108.8696 109.4434 106.9114 112.922 110.2554 109.89 108.4216 108.3453 106.798 112.8598 109.5145 110.3631 108.6264 108.2813 107.0087 107.7983 109.0784 109.4902 111.3129 110.7963 108.339 107.4175 109.8191 109.5046 110.9717 110.8734 108.247 105.9757 110.2686 110.6458 108.5751 112.0764 109.2432 106.4128 111.2404 111.4142 110.1691 109.0175 108.558 108.9031 112.8785 105.2711 110.654 109.0663 109.8805 105.0414 112.6529 111.1813 109.8566 108.5287 109.4288 112.2051 105.5603 104.4273 112.0975 111.8465 110.2683 111.4216 104.8049 105.351 111.7595 111.3241 111.819</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">12 12 12 10 10 10 13 13 13 11 11 11 38 38 38 39 39 39 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 12 12 12 32 32 32 6 6 6 13 13 13 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 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 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 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">10 10 10 12 12 12 11 11 11 13 13 13 14 14 14 15 15 15 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">8 24 25 14 28 29 9 26 27 15 30 31 12 16 32 13 17 33 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 5 16 32 5 16 32 5 16 32 6 17 33 6 17 33 6 17 33 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">176.0234 -62.9826 55.414 164.0682 46.7495 -74.2204 -178.7152 60.5019 -58.2323 173.2944 53.2861 -67.9935 49.2787 -74.0311 166.1133 -179.4877 60.9566 -62.2923 173.24 -65.3093 52.149 52.0224 173.4731 -69.0687 -64.5883 56.8625 174.3207 -179.8354 -58.6936 58.8597 -58.5026 62.6392 -179.8075 58.0268 179.1687 -63.2781 -67.0513 173.3618 52.7348 170.4667 50.8798 -69.7472 54.9125 -64.6744 174.6986 59.0953 179.1483 -60.5175 -62.5496 57.5034 177.8376 -178.4266 -58.3736 61.9606 -58.7888 65.8394 -173.1768 59.6584 -175.7133 -54.7296 -179.5781 -54.9499 66.0339 176.4709 -62.1252 57.4808 -62.8294 58.5745 178.1806 56.1982 177.6022 -62.7918 -60.7826 57.801 -177.7563 176.8839 -64.5326 59.9102 56.3842 174.9678 -60.5895 -68.4398 48.4419 174.2744 174.8353 -68.283 57.5495 55.7803 172.6619</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="2.2038"
                                 y3="-3.9834"
                                 z3="-0.2012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="-2.4608"
                                 y3="-3.6790"
                                 z3="0.3860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.6672" y3="0.8803" z3="0.0454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.4003"
                                 y3="1.2031"
                                 z3="0.2332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.5706"
                                 y3="-1.4013"
                                 z3="1.3107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.8243"
                                 y3="-1.4706"
                                 z3="-0.2122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.1873"
                                 y3="2.4030"
                                 z3="-0.2372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.5022" y3="2.9767" z3="0.2988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.0166"
                                 y3="3.1552"
                                 z3="0.3271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.7192"
                                 y3="2.2626"
                                 z3="-0.2766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.3298"
                                 y3="2.5647"
                                 z3="-0.1667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.7887"
                                 y3="0.1794"
                                 z3="-0.4760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.6090"
                                 y3="0.5936"
                                 z3="-0.2001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.6612"
                                 y3="-1.2979"
                                 z3="-0.1120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.6297"
                                 y3="-0.8567"
                                 z3="0.2768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.3977"
                                 y3="-1.9026"
                                 z3="-0.7257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.4273"
                                 y3="-1.6270"
                                 z3="-0.2703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.1213"
                                 y3="1.3405"
                                 z3="0.0245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.1785"
                                 y3="2.4660"
                                 z3="-1.3321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.5673"
                                 y3="4.0458"
                                 z3="0.0664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.5106"
                                 y3="2.8735"
                                 z3="1.3908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.9879"
                                 y3="3.0979"
                                 z3="1.4221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.9644"
                                 y3="4.2137"
                                 z3="0.0485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.6299"
                                 y3="2.7036"
                                 z3="0.1450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.7430"
                                 y3="2.3874"
                                 z3="-1.3656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.1677"
                                 y3="3.1214"
                                 z3="0.2683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.3885"
                                 y3="2.6352"
                                 z3="-1.2591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.6989"
                                 y3="0.5889"
                                 z3="-0.0221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.8420"
                                 y3="0.3026"
                                 z3="-1.5637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.6842"
                                 y3="0.6372"
                                 z3="-1.2940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.4719"
                                 y3="1.1313"
                                 z3="0.2115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.5554"
                                 y3="-1.8412"
                                 z3="-0.4357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.6356"
                                 y3="-0.8973"
                                 z3="1.3724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.4989"
                                 y3="-1.3929"
                                 z3="-0.3599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.4189"
                                 y3="-1.8066"
                                 z3="-1.8166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.4421"
                                 y3="-1.6272"
                                 z3="-1.3664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.4850"
                                 y3="-1.1734"
                                 z3="0.0548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.7949"
                                 y3="-0.8894"
                                 z3="1.5976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.5773"
                                 y3="-0.9782"
                                 z3="0.1569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 22 I 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">449.92423999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22I2O4/c12-6-10(14)8-16-4-2-1-3-5-17-9-11(15)7-13/h10-11,14-15H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,16,17,12,13,14,15,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:39IIOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s4s9;s3;s4;s5s12;s6s13;s1s14;s2s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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>
                     </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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="216">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">1.03477 0.95311 1.06434 0.72457 1.04758 0.85281 0.32411 0.81085 0.03969 0.02486 0.03893 1.03433 0.95314 1.07407 0.73802 1.02597 0.84621 0.35060 0.79802 0.04098 0.03084 0.03783 1.13223 0.85953 0.93236 0.90160 1.16188 1.00878 1.29392 0.35071 0.19752 0.44636 1.13227 0.85947 0.93644 0.90356 1.12203 1.03262 1.30186 0.31776 0.21275 0.44494 1.13228 0.85954 0.94287 0.90183 1.17902 1.28050 1.00862 0.37373 0.46130 0.27218 1.13231 0.85949 0.94531 0.90987 0.96570 1.21663 1.27731 0.18562 0.44459 0.46981 1.17424 0.81426 0.72553 0.59602 0.85624 0.92314 0.90171 0.03748 0.16798 0.15945 1.17424 0.81417 0.72536 0.61463 0.86282 0.90471 0.91601 0.05204 0.16070 0.18888 1.17424 0.81417 0.72580 0.61267 0.86170 0.90475 0.91890 0.04649 0.16254 0.18892 1.17435 0.81414 0.74625 0.58894 0.94694 0.72493 0.94462 0.14128 0.00736 0.17624 1.17434 0.81414 0.74632 0.58921 0.94280 0.73551 0.93956 0.13236 0.02257 0.17494 1.17434 0.81411 0.74906 0.58113 0.81610 0.87306 0.93516 0.09220 0.03803 0.18613 1.17436 0.81408 0.75115 0.58739 0.79313 0.88262 0.94506 0.10399 0.05048 0.17739 1.17440 0.81405 0.74540 0.52835 0.93057 0.90308 0.73527 0.14421 0.09090 0.00097 1.17439 0.81405 0.74610 0.52105 0.77555 0.85375 0.93900 0.00381 0.04665 0.15626 1.17438 0.81419 0.72074 0.82542 0.92229 0.76335 0.94137 0.19073 0.16361 0.29940 1.17437 0.81418 0.72004 0.83534 0.93103 0.76184 0.93601 0.20846 0.14865 0.26991 0.51400 0.24049 0.51953 0.30052 0.51696 0.28911 0.51635 0.26832 0.51612 0.26998 0.51719 0.28870 0.52293 0.27215 0.52208 0.29084 0.52349 0.27579 0.52209 0.29214 0.51878 0.25362 0.52053 0.29506 0.51807 0.27192 0.52245 0.29209 0.51866 0.22212 0.52049 0.24047 0.50942 0.19536 0.51257 0.21503 0.50983 0.20520 0.50770 0.18923 0.49148 0.15416 0.49929 0.15628</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0583 8.2182 -2.1937</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.5716</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.6869 -145.2682 -134.2652</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1786 -12.7608 -0.1334</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.0532 -10.5281 0.4749 -3.1786 -12.7608 -0.1334</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-54.2775 383.2051 -5.4413 13.3193 201.7270 -17.2057 -2.2555 115.3469 5.5969 20.2500</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5889.5264 -5688.1057 -375.6138 -103.7489 -233.8883 -14.3154 -62.8666 62.6826 28.1736 -2240.9690 -1181.8025 -1066.1186 23.0119 -4.6101 17.2474</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="2.445732"
                                 y3="-4.004762"
                                 z3="1.221506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="-2.070072"
                                 y3="-3.453603"
                                 z3="-0.786378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.60139"
                                 y3="0.804771"
                                 z3="-0.101272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.449351"
                                 y3="1.279465"
                                 z3="0.33784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.109621"
                                 y3="-0.976952"
                                 z3="1.419183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.888328"
                                 y3="-1.374672"
                                 z3="-0.28137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.12817"
                                 y3="2.528758"
                                 z3="-0.261129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.546091"
                                 y3="2.978638"
                                 z3="0.151443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.983402"
                                 y3="3.190618"
                                 z3="0.581948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.652378"
                                 y3="2.201649"
                                 z3="-0.570158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.390353"
                                 y3="2.73886"
                                 z3="0.172599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.557559"
                                 y3="-0.075211"
                                 z3="-0.788642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.73594"
                                 y3="0.700091"
                                 z3="-0.047348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.661045"
                                 y3="-1.350622"
                                 z3="0.078306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.563881"
                                 y3="-0.828062"
                                 z3="0.024719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.323504"
                                 y3="-2.112317"
                                 z3="0.085348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.493208"
                                 y3="-1.279333"
                                 z3="-0.975646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.052217"
                                 y3="1.432399"
                                 z3="-0.154616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.034414"
                                 y3="2.761103"
                                 z3="-1.335155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.682448"
                                 y3="4.059111"
                                 z3="-0.05861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.681259"
                                 y3="2.845084"
                                 z3="1.243123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.830964"
                                 y3="2.947278"
                                 z3="1.651558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.931945"
                                 y3="4.295029"
                                 z3="0.489851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.655864"
                                 y3="2.624212"
                                 z3="-0.344923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.50019"
                                 y3="2.229171"
                                 z3="-1.672128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.164368"
                                 y3="3.221984"
                                 z3="0.808632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.598193"
                                 y3="3.001606"
                                 z3="-0.889905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.558173"
                                 y3="0.404287"
                                 z3="-0.833328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.212233"
                                 y3="-0.298705"
                                 z3="-1.820619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.023139"
                                 y3="1.005517"
                                 z3="-1.077576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.543158"
                                 y3="1.006358"
                                 z3="0.649772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.459152"
                                 y3="-1.997332"
                                 z3="-0.32555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.246222"
                                 y3="-1.098945"
                                 z3="1.052412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.519492"
                                 y3="-1.532559"
                                 z3="0.563165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.021451"
                                 y3="-2.419945"
                                 z3="-0.928774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.825822"
                                 y3="-1.147021"
                                 z3="-2.016933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.53303"
                                 y3="-0.778448"
                                 z3="-0.786638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.528623"
                                 y3="-0.222983"
                                 z3="1.708978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.835698"
                                 y3="-2.365618"
                                 z3="-0.240085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 22 I 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">449.92423999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22I2O4/c12-6-10(14)8-16-4-2-1-3-5-17-9-11(15)7-13/h10-11,14-15H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,16,17,12,13,14,15,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:39IIOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s4s9;s3;s4;s5s12;s6s13;s1s14;s2s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.972711 0.000000 4.990548 6.358118 0.000000 7.257117 4.879513 5.091968 0.000000 3.460525 7.013337 2.785872 7.020031 0.000000 7.935014 3.538298 7.802454 3.657386 9.165869 0.000000 7.089159 6.395060 3.019024 2.926279 5.564657 6.356290 0.000000 7.121956 7.438405 2.429654 4.345744 4.881142 7.780770 1.543732 0.000000 7.996342 6.870141 4.360022 2.420971 6.633890 6.069237 1.544159 2.574608 0.000000 6.463149 7.370899 1.474355 5.263319 4.023001 8.350792 2.564007 1.532414 3.940090 0.000000 8.364470 6.274457 5.360336 1.469905 7.590184 4.833954 2.564219 3.943797 1.533350 5.125371 0.000000 4.551728 6.563823 1.470069 6.259958 2.447939 8.560311 4.338160 3.775679 5.758861 2.459913 6.649859 0.000000 7.871385 4.535907 6.338424 1.462653 8.155735 2.384828 4.280312 5.755966 3.764997 6.583208 2.452664 7.371956 0.000000 3.135020 6.165704 2.408492 6.657451 1.462464 8.556969 5.257947 4.818804 6.515167 3.749205 7.304257 1.545633 7.677017 0.000000 6.902114 3.127748 6.379074 2.404557 7.800599 1.465139 4.998119 6.373291 4.808239 6.940815 3.757921 7.207167 1.539497 7.243997 0.000000 2.210688 4.675731 2.936230 5.860723 2.501676 7.258728 5.145786 5.150394 6.269239 4.375859 6.764760 2.537036 6.681625 1.539235 6.026134 0.000000 6.053806 2.223132 5.573414 2.876563 7.030220 2.495538 4.678003 5.976335 4.968508 6.225650 4.180301 6.172249 2.514804 6.244255 1.533205 5.002028 0.000000 6.097978 5.364349 2.625842 2.554162 4.974369 5.683722 1.104137 2.171679 2.169416 2.743221 2.789275 3.868113 3.859782 4.563233 4.268256 4.216792 3.808775 0.000000 7.646212 6.562593 3.506731 3.290302 6.223541 6.463403 1.110833 2.180663 2.181821 2.849046 2.797189 4.609297 4.428038 5.706187 5.214260 5.597127 4.743421 1.779503 0.000000 8.200448 8.429231 3.381865 4.995535 5.782472 8.529404 2.190611 1.109116 2.875996 2.156992 4.287684 4.598000 6.375114 5.761840 7.170452 6.206304 6.839302 3.092974 2.502400 0.000000 6.892407 7.606893 2.610923 4.509173 4.531656 7.955495 2.185160 1.108094 2.767123 2.155243 4.211334 4.022026 5.967610 4.783336 6.518283 5.131155 6.273750 2.569657 3.098081 1.779992 0.000000 7.697567 6.960617 4.409513 2.669575 6.313713 6.235195 2.180244 2.811000 1.107482 4.198293 2.159271 5.860815 4.046605 6.412894 4.936460 6.164672 5.246856 2.517366 3.096709 3.236988 2.547259 0.000000 8.990581 7.935073 5.001579 3.379239 7.353560 6.956526 2.192607 2.826318 1.109439 4.284068 2.156215 6.394465 4.590703 7.289602 5.778365 7.198309 5.971494 3.094926 2.547379 2.681701 3.081980 1.782188 0.000000 6.918194 8.361881 2.116991 6.288733 4.035635 9.433893 3.529980 2.196164 4.764735 1.111879 6.069408 2.737414 7.643923 3.997306 8.011214 4.939132 7.310716 3.800383 3.823277 2.456681 2.543568 4.921578 4.953430 0.000000 6.872990 7.346139 2.122910 5.425851 4.735578 8.337391 2.776175 2.190300 4.259184 1.112769 5.251686 2.684911 6.623240 4.150484 6.999923 4.687052 6.142370 2.988354 2.611650 2.573096 3.090095 4.760163 4.552085 1.803639 0.000000 9.158031 6.950179 6.317817 2.122799 8.421090 5.028855 3.530688 4.762304 2.192939 6.064379 1.112226 7.655526 2.723846 8.247931 4.144515 7.687304 4.888349 3.804850 3.821629 4.994449 4.879646 2.496149 2.497351 6.942880 6.263152 0.000000 8.887543 6.477603 5.699447 2.120207 8.133608 4.976629 2.837604 4.273175 2.193086 5.320778 1.114067 6.882611 2.702099 7.684880 4.054065 7.164246 4.283084 3.166660 2.613246 4.487010 4.784143 3.095978 2.520526 6.289091 5.215557 1.803926 0.000000 5.303250 7.669365 2.127274 7.158419 2.680080 9.628382 4.946284 4.082854 6.362052 2.632835 7.398928 1.110470 8.336521 2.171549 8.259703 3.488698 7.250987 4.671328 5.186354 4.714628 4.306481 6.456335 6.857848 2.445561 2.875601 8.382905 7.613333 0.000000 4.855606 6.239054 2.132356 6.261238 3.429525 8.315413 4.465200 4.172054 5.962471 2.851115 6.677476 1.110935 7.240111 2.216727 7.042814 2.777002 5.850442 3.969634 4.487629 4.943226 4.649066 6.240181 6.604156 3.304229 2.630439 7.743982 6.746802 1.811214 0.000000 8.499115 4.876784 6.699093 2.134304 8.735318 2.654768 4.496689 6.034900 4.094958 6.800789 2.689499 7.662795 1.112267 8.119983 2.188146 7.166112 2.751657 4.200310 4.365588 6.551065 6.427271 4.626941 4.778409 7.881880 6.663680 3.034467 2.459687 8.605815 7.389433 0.000000 8.618746 5.298107 7.186743 2.134460 8.910449 2.579820 4.996874 6.420061 4.177015 7.395451 2.804252 8.298219 1.109674 8.555166 2.171353 7.562788 3.473998 4.684658 5.229516 6.969884 6.517389 4.307102 4.886900 8.416106 7.516332 2.614439 3.183474 9.241012 8.243308 1.803927 0.000000 3.236821 6.705509 3.369475 7.674952 2.051204 9.368300 6.264747 5.785648 7.573624 4.577740 8.342385 2.172988 8.632093 1.103770 8.115352 2.177854 7.019505 5.586891 6.622246 6.667972 5.798829 7.506228 8.326021 4.690877 4.849137 9.308367 8.666833 2.456710 2.583675 9.029502 9.540178 0.000000 6.393019 3.210745 6.256971 2.608151 7.365991 2.133428 5.125635 6.356469 4.872580 6.951269 4.029309 7.122425 2.164677 6.980154 1.109251 5.743168 2.170850 4.329471 5.560230 7.220229 6.314413 4.750197 5.896381 7.965754 7.177793 4.328574 4.583345 8.168495 7.113813 3.093414 2.505288 7.879001 0.000000 2.720867 4.289131 2.659904 4.869288 2.783924 6.465163 4.371445 4.530024 5.345393 4.063516 5.803830 2.846922 5.742562 2.203279 5.160128 1.100393 4.305093 3.385126 4.945076 5.628493 4.433088 5.174764 6.322634 4.761035 4.484296 6.678658 6.294870 3.864602 3.173358 6.313051 6.573380 3.106031 4.810344 0.000000 2.704693 4.222474 3.379331 5.939530 3.457685 7.018318 5.340405 5.526078 6.541394 4.678226 6.876795 2.806607 6.607503 2.201347 5.885506 1.101960 4.656753 4.395197 5.588827 6.546013 5.705559 6.603141 7.471675 5.334389 4.732445 7.857650 7.122910 3.797414 2.590948 6.949317 7.571358 2.546540 5.780875 1.807014 0.000000 6.814943 2.721350 6.077325 3.402135 7.741847 2.705168 5.031925 6.390348 5.381803 6.581598 4.481490 6.588249 2.849457 6.819891 2.194267 5.645081 1.101098 4.290075 4.850796 7.159843 6.846799 5.848125 6.283840 7.683103 6.315375 5.214081 4.305010 7.637465 6.100516 2.636168 3.833745 7.526928 3.098375 5.068264 5.128400 0.000000 5.502026 2.728528 4.479926 2.517757 6.061729 3.445113 3.738096 4.947391 4.234218 5.142517 3.745210 5.138934 2.754168 5.296595 2.187492 4.172819 1.099341 2.792903 3.882673 5.854170 5.251817 4.507630 5.266014 6.220758 5.108495 4.605389 3.928619 6.205143 4.880245 3.076982 3.782814 6.132253 2.533742 3.421775 3.917787 1.822302 0.000000 3.963853 6.928859 2.278825 6.314550 0.994992 8.725419 4.797550 4.075135 5.768990 3.441091 6.794649 2.502155 7.530646 1.987007 7.314811 2.767321 6.677240 4.277694 5.555785 4.986889 3.611483 5.390719 6.464934 3.513007 4.301465 7.581197 7.395272 2.813674 3.544558 8.142678 8.233277 2.855434 6.862719 2.657909 3.749126 7.423963 5.670712 0.000000 7.605410 3.021727 8.085846 4.394915 9.203277 0.993201 6.971036 8.333163 6.810850 8.777253 5.675008 8.717433 3.262696 8.563073 2.012888 7.171070 2.684832 6.190634 7.108782 9.154033 8.474790 6.916868 7.754761 9.849671 8.773715 5.925744 5.851135 9.811684 8.458098 3.567379 3.499664 9.302536 2.408618 6.459694 6.891861 2.946484 3.704787 8.851644 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1721065 0.1326878 0.0799758</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= 212 212 212 212 212 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 10440 NPrTT= 50479 LenC2= 9417 LenP2D= 29285.</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= 216 RedAO= T EigKep= 2.88D-03 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 212 212 212 212 212 MxSgAt= 39 MxSgA2= 39.</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">-754.796488235331</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-754.851155547610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054667312280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.105534409828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254378862218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.113735378204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008200968376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.117060489703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003325111498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.117231575177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171085474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.117251373719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019798542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.117251958893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000585174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.117252026983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.117252029733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.117252030879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.117252030890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.117252030882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-755.117252031</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.366788193952e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.190712014047e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.481098886217e+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=279905002.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161188 IEndB=      161188 NGot=   402653184 MDV=   127857231</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857231 LenY=   127810134</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=  23436 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">-4.16377435e-01 3.23329814e+00 -8.63086308e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">53 53 8 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002445547 -0.012047687 -0.000778311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002270596 -0.011558065 0.003061339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022462179 -0.015034550 0.012914964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015050752 -0.013524437 0.014078421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021806182 -0.013983267 0.020008321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009123934 -0.016327963 -0.016606067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002916339 0.002725232 0.002707292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001430233 -0.008680224 -0.001431374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000429641 -0.007040403 -0.001201734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004985931 0.022384010 0.003056161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007982262 0.020304067 0.002216141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013972987 -0.007898381 -0.009002145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002017858 -0.006927094 -0.001183144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012583612 0.005135803 -0.002178935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015825397 0.000819189 0.001452663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001927123 0.008935560 -0.011095381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003155875 0.011754545 -0.002880036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000914669 -0.004166001 0.000863239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005378 0.000072159 -0.009035353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002166301 0.007321966 -0.001641674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001374902 0.000718325 0.007168218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001231290 0.000853776 0.007106664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000878612 0.007674116 -0.001851015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010834072 0.005020682 0.002210116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001260804 0.002307552 -0.011664497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010248080 0.006584759 0.002280105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001591900 0.002212448 -0.011941553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010944881 0.000452304 0.002007535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002677875 0.001715139 -0.011885708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002627030 -0.002611161 -0.010849224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011294166 0.005207200 0.005028676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004095454 -0.002448471 0.000808624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005752700 0.003278726 0.009256980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002802531 0.000935914 0.002937155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000929666 -0.005437668 -0.006123196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002449987 -0.003332039 -0.004307057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001419463 0.000224178 0.004878502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012078671 0.010568097 0.006818570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016591303 0.003811666 0.004796721</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.022462179</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008421831</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">-755.140821726463</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.140830374725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008648262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.140830395446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.140830429334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.140830435716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.140830436419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.140830436443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-755.140830436</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.355673818251e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.154688805717e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.463839789323e+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=279905002.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161188 IEndB=      161188 NGot=   402653184 MDV=   127857231</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857231 LenY=   127810134</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=  23436 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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-18.780820 -18.772326 -18.769332 -18.755952 -9.970828 -9.967285 -9.960113 -9.956760 -9.954063 -9.952175 -9.948043 -9.939051 -9.905803 -9.903343 -9.895617 -0.953592 -0.947104 -0.935861 -0.923925 -0.742205 -0.728650 -0.716067 -0.691477 -0.661839 -0.646544 -0.612438 -0.592249 -0.583459 -0.551654 -0.540403 -0.537642 -0.524867 -0.480558 -0.462826 -0.444781 -0.441882 -0.440826 -0.428146 -0.421053 -0.419354 -0.406205 -0.402962 -0.393043 -0.387330 -0.375106 -0.364657 -0.351337 -0.349401 -0.338872 -0.330709 -0.316202 -0.309863 -0.302504 -0.300447 -0.297240 -0.289128 -0.282154 -0.276394 -0.272583 -0.239825 -0.232525 -0.229561 -0.225895 -0.222884 -0.214805 -0.212931 -0.210696 -0.075629 -0.061534 0.010869 0.024705 0.028659 0.038471 0.041827 0.051089 0.053020 0.059018 0.072675 0.079294 0.085158 0.088211 0.094068 0.100483 0.107496 0.109211 0.120873 0.127196 0.128362 0.132138 0.134386 0.136623 0.142567 0.148148 0.153241 0.156065 0.160173 0.160890 0.165358 0.172894 0.178918 0.183926 0.186012 0.190084 0.203994 0.205863 0.215912 0.218207 0.220315 0.224474 0.233850 0.244392 0.260795 0.262249 0.274386 0.281156 0.289708 0.297124 0.316461 0.316809 0.322354 0.327069 0.329629 0.338000 0.344896 0.351746 0.364034 0.369702 0.375743 0.382619 0.397970 0.407879 0.413037 0.414447 0.425134 0.436340 0.440990 0.444741 0.472431 0.480468 0.496184 0.500974 0.533420 0.539762 0.626168 0.637806 0.647273 0.675820 0.701773 0.736054 0.761269 0.764349 0.774433 0.784971 0.798376 0.808836 0.823056 0.826547 0.835886 0.847265 0.852422 0.853597 0.880884 0.890572 0.899110 0.913815 0.926971 0.942897 0.961374 0.971263 0.974022 0.999255 1.002002 1.029900 1.036260 1.043537 1.047450 1.056516 1.072924 1.077228 1.087041 1.092877 1.111316 1.129630 1.136837 1.155789 1.171790 1.178454 1.187863 1.249596 1.261156 1.269210 1.307576 1.332519 1.357914 1.468400 1.652322 1.673861 1.740567 1.752265 12.618517 12.664514 22.440180 22.449924 22.482853 22.526664 22.553301 22.570332 22.590579 22.603638 22.612284 22.652451 22.674950 41.489213 41.499298 41.513917 41.523155</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">29.118300 29.118083 29.118590 29.118425 15.959726 15.959846 15.958379 15.959438 15.958133 15.959447 15.957607 15.958039 15.957237 15.957313 15.958045 2.402402 2.430749 2.554834 2.582029 1.433476 1.521730 1.475656 1.387597 1.203036 1.263201 1.401056 1.136608 1.076998 1.518923 1.516750 1.460618 1.262087 1.403438 1.341377 1.300009 1.208264 1.202352 1.417440 1.139105 1.246727 1.183751 1.214324 1.173597 1.331087 1.190058 1.348810 1.270766 1.264882 1.406192 1.305427 1.178278 1.260143 1.563041 1.342528 1.415411 1.709829 1.775049 1.924907 1.890447 1.044942 0.864126 1.507818 2.039604 2.093279 2.108731 0.793734 0.679862 1.190093 1.159443 1.058164 1.484477 0.370565 0.847141 0.959833 0.361559 0.776361 0.894083 1.209654 1.193571 1.409099 1.527021 1.323553 1.151627 1.506069 1.161658 1.173979 1.286409 1.128833 1.423437 1.202388 1.246706 1.339717 1.207301 1.315481 1.377181 1.262324 1.420589 1.381115 1.393982 1.258324 1.415464 1.406329 1.417045 1.426223 1.289657 1.522411 1.684176 1.539137 1.584526 1.668702 1.506804 1.345253 1.605566 1.566448 1.332963 1.393159 1.730448 1.513855 1.689461 1.462666 1.834210 1.831572 1.880654 1.741883 1.787891 1.724392 1.548279 1.729929 1.526732 2.029271 2.108016 2.088176 2.502796 1.930554 2.169708 1.971686 1.973566 2.028812 2.270309 2.277945 1.806830 1.947075 1.893481 1.786203 2.300443 2.237216 2.248881 2.046980 2.063847 1.486938 1.731394 2.398067 1.513451 2.157861 2.172522 2.443238 2.779714 2.569954 2.621428 2.578356 2.599086 2.852905 2.782198 2.829907 2.928014 2.753656 2.874974 2.873973 2.838468 2.691050 2.824843 2.727041 2.721160 2.737723 2.632623 2.714759 2.682529 2.737593 2.727047 2.805655 2.772540 2.676442 2.655810 2.654441 2.676865 2.764883 2.745630 2.739293 2.699575 2.655371 2.907148 2.947257 2.968824 3.135636 2.981821 4.834744 4.851106 5.131061 5.077378 2.770749 2.783110 57.403230 57.406478 57.412626 57.399514 57.393971 57.398655 57.387223 57.376421 57.384520 57.386372 57.373377 105.850472 105.850853 105.847370 105.847197</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.355673818251D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9453.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T08:57:04.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">I I O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.084378 0.069975 -0.284881 -0.263704 -0.411848 -0.406649 -0.356047 -0.413571 -0.410182 -0.265051 -0.271742 -0.259322 -0.279648 -0.067193 -0.030618 -0.815481 -0.799817 0.245505 0.179950 0.193931 0.215334 0.213901 0.194114 0.204919 0.187078 0.200724 0.185772 0.227608 0.184409 0.210010 0.185459 0.259217 0.239045 0.295215 0.272391 0.284964 0.303072 0.354357 0.344427</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.96729 -9.96011 -9.95676 -9.95406 -9.95218 -9.94804 -9.93905 -9.90580 -9.90334 -9.89562 -0.95359 -0.94710 -0.93586 -0.92392 -0.74220 -0.72865 -0.71607 -0.69148 -0.66184 -0.64654 -0.61244 -0.59225 -0.58346 -0.55165 -0.54040 -0.53764 -0.52487 -0.48056 -0.46283 -0.44478 -0.44188 -0.44083 -0.42815 -0.42105 -0.41935 -0.40621 -0.40296 -0.39304 -0.38733 -0.37511 -0.36466 -0.35134 -0.34940 -0.33887 -0.33071 -0.31620 -0.30986 -0.30250 -0.30045 -0.29724 -0.28913 -0.28215 -0.27639 -0.27258 -0.23983 -0.23252 -0.22956 -0.22590 -0.22288 -0.21481 -0.21293 -0.21070</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.07563 -0.06153 0.01087 0.02470 0.02866 0.03847 0.04183 0.05109 0.05302 0.05902 0.07267 0.07929 0.08516 0.08821 0.09407 0.10048 0.10750 0.10921 0.12087 0.12720 0.12836 0.13214 0.13439 0.13662 0.14257 0.14815 0.15324 0.15607 0.16017 0.16089 0.16536 0.17289 0.17892 0.18393 0.18601 0.19008 0.20399 0.20586 0.21591 0.21821 0.22032 0.22447 0.23385 0.24439 0.26079 0.26225 0.27439 0.28116 0.28971 0.29712 0.31646 0.31681 0.32235 0.32707 0.32963 0.33800 0.34490 0.35175 0.36403 0.36970 0.37574 0.38262 0.39797 0.40788 0.41304 0.41445 0.42513 0.43634 0.44099 0.44474 0.47243 0.48047 0.49618 0.50097 0.53342 0.53976 0.62617 0.63781 0.64727 0.67582 0.70177 0.73605 0.76127 0.76435 0.77443 0.78497 0.79838 0.80884 0.82306 0.82655 0.83589 0.84726 0.85242 0.85360 0.88088 0.89057 0.89911 0.91382 0.92697 0.94290 0.96137 0.97126 0.97402 0.99926 1.00200 1.02990 1.03626 1.04354 1.04745 1.05652 1.07292 1.07723 1.08704 1.09288 1.11132 1.12963 1.13684 1.15579 1.17179 1.17845 1.18786 1.24960 1.26116 1.26921 1.30758 1.33252 1.35791 1.46840 1.65232 1.67386 1.74057 1.75226 12.61852 12.66451 22.44018 22.44992 22.48285 22.52666 22.55330 22.57033 22.59058 22.60364 22.61228 22.65245 22.67495 41.48921 41.49930 41.51392 41.52316</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="216">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="216">-18.78082 -18.77233 -18.76933 -18.75595 -9.97083 -9.96729 -9.96011 -9.95676 -9.95406 -9.95218 -9.94804 -9.93905 -9.90580 -9.90334 -9.89562 -0.95359 -0.94710 -0.93586 -0.92392 -0.74220 -0.72865 -0.71607 -0.69148 -0.66184 -0.64654 -0.61244 -0.59225 -0.58346 -0.55165 -0.54040 -0.53764 -0.52487 -0.48056 -0.46283 -0.44478 -0.44188 -0.44083 -0.42815 -0.42105 -0.41935 -0.40621 -0.40296 -0.39304 -0.38733 -0.37511 -0.36466 -0.35134 -0.34940 -0.33887 -0.33071 -0.31620 -0.30986 -0.30250 -0.30045 -0.29724 -0.28913 -0.28215 -0.27639 -0.27258 -0.23983 -0.23252 -0.22956 -0.22590 -0.22288 -0.21481 -0.21293 -0.21070 -0.07563 -0.06153 0.01087 0.02470 0.02866 0.03847 0.04183 0.05109 0.05302 0.05902 0.07267 0.07929 0.08516 0.08821 0.09407 0.10048 0.10750 0.10921 0.12087 0.12720 0.12836 0.13214 0.13439 0.13662 0.14257 0.14815 0.15324 0.15607 0.16017 0.16089 0.16536 0.17289 0.17892 0.18393 0.18601 0.19008 0.20399 0.20586 0.21591 0.21821 0.22032 0.22447 0.23385 0.24439 0.26079 0.26225 0.27439 0.28116 0.28971 0.29712 0.31646 0.31681 0.32235 0.32707 0.32963 0.33800 0.34490 0.35175 0.36403 0.36970 0.37574 0.38262 0.39797 0.40788 0.41304 0.41445 0.42513 0.43634 0.44099 0.44474 0.47243 0.48047 0.49618 0.50097 0.53342 0.53976 0.62617 0.63781 0.64727 0.67582 0.70177 0.73605 0.76127 0.76435 0.77443 0.78497 0.79838 0.80884 0.82306 0.82655 0.83589 0.84726 0.85242 0.85360 0.88088 0.89057 0.89911 0.91382 0.92697 0.94290 0.96137 0.97126 0.97402 0.99926 1.00200 1.02990 1.03626 1.04354 1.04745 1.05652 1.07292 1.07723 1.08704 1.09288 1.11132 1.12963 1.13684 1.15579 1.17179 1.17845 1.18786 1.24960 1.26116 1.26921 1.30758 1.33252 1.35791 1.46840 1.65232 1.67386 1.74057 1.75226 12.61852 12.66451 22.44018 22.44992 22.48285 22.52666 22.55330 22.57033 22.59058 22.60364 22.61228 22.65245 22.67495 41.48921 41.49930 41.51392 41.52316</array>
                        <matrix cols="216"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.03532 0.95102 1.06215 0.79423 0.97225 0.86134 0.45905 0.71426 0.03978 0.02807 0.03594 1.03712 0.95452 1.04060 0.73110 1.05868 0.84031 0.35104 0.85648 0.03920 0.02761 0.03671 1.13237 0.85943 0.93891 0.92224 1.21235 0.97967 1.22150 0.40471 0.20371 0.43699 1.13237 0.85942 0.94022 0.92109 1.08563 1.00128 1.32865 0.32569 0.23859 0.46737 1.13237 0.85945 0.94807 0.91560 1.21965 1.17300 1.04181 0.44646 0.37421 0.31164 1.13235 0.85948 0.94410 0.92342 1.06787 1.03078 1.33878 0.36869 0.25678 0.52404 1.17428 0.81427 0.72468 0.60923 0.84796 0.92679 0.88618 0.03866 0.17833 0.14189 1.17428 0.81420 0.72482 0.62506 0.85990 0.89817 0.90710 0.05636 0.16218 0.17969 1.17428 0.81420 0.72496 0.62508 0.85181 0.90450 0.90796 0.04490 0.17094 0.18122 1.17445 0.81416 0.74610 0.61755 0.94046 0.71143 0.92046 0.15936 0.01588 0.15248 1.17444 0.81416 0.74523 0.61410 0.92836 0.69905 0.94635 0.11749 0.02727 0.18743 1.17443 0.81415 0.74750 0.61105 0.85662 0.83331 0.89198 0.14123 0.05750 0.15062 1.17442 0.81412 0.74867 0.60160 0.77779 0.85676 0.94994 0.07509 0.04693 0.20705 1.17446 0.81408 0.74464 0.53382 0.90457 0.89123 0.74705 0.14258 0.06458 0.02092 1.17446 0.81406 0.74693 0.52503 0.74514 0.86543 0.93054 -0.00523 0.11471 0.12824 1.17446 0.81419 0.72505 0.81858 0.91694 0.78041 0.89595 0.16452 0.20312 0.27802 1.17448 0.81415 0.72878 0.82012 0.94048 0.71309 0.93396 0.25388 0.18230 0.22209 0.51049 0.24932 0.51367 0.31034 0.51157 0.29480 0.51074 0.27740 0.51136 0.27392 0.51156 0.29901 0.51535 0.27922 0.51453 0.30046 0.51541 0.28336 0.51429 0.30144 0.51219 0.26639 0.51293 0.28928 0.51194 0.29185 0.51227 0.26088 0.51490 0.23766 0.51301 0.24784 0.50658 0.19110 0.50850 0.21436 0.50698 0.20165 0.50491 0.18148 0.47977 0.17112 0.48197 0.16196</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">I I O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.046583 0.026619 -0.311877 -0.300301 -0.422253 -0.446306 -0.342273 -0.401771 -0.399864 -0.252326 -0.253875 -0.278410 -0.252383 -0.037905 -0.039315 -0.771243 -0.783330 0.240186 0.175995 0.193622 0.211856 0.214717 0.189435 0.205422 0.185009 0.201228 0.184270 0.221428 0.197782 0.196210 0.226853 0.247438 0.239144 0.302323 0.277149 0.291370 0.313610 0.349115 0.356069</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.31793186e-01 2.31086620e+00 -1.28444392e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5892 5.8736 -3.2647</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7458</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.3630 -133.5580 -134.8092</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.3831 -13.5295 3.1606</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.4529 4.3521 3.1009 7.3831 -13.5295 3.1606</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.6008 342.8499 -20.8345 -41.8153 150.6630 -51.3296 -15.4672 111.0210 -6.8501 23.7163</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7086.7261 -5553.5055 -679.3784 359.5182 -645.5710 323.1089 57.9768 -357.6538 107.9780 -1968.8445 -1235.4944 -1076.1827 99.8697 -157.7113 89.4346</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">-755.1408304</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.382E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.958E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.5410639,3.2356437,2.3054202,5.4891556,-10.0588521,2.3498589</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H22I2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2317932 2.3108662 -1.2844439</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="2.4457319"
                        y3="-4.00476165"
                        z3="1.2215056">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001549 0.000000003 0.000003347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004462 -0.000003464 -0.000001231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009708 0.000007219 -0.000018580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003182 0.000008538 0.000001449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000016237 0.000013616 0.000007728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000037580 -0.000009074 0.000013010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008067 0.000004168 -0.000001452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008727 -0.000007452 -0.000010520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009268 -0.000006549 -0.000011529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002282 0.000005350 0.000011109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003364 -0.000003293 0.000003949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001401 0.000007610 0.000009772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008782 0.000007724 -0.000008900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005026 -0.000003103 -0.000009046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000029198 -0.000023866 -0.000014306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000014716 0.000018478 -0.000000011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012523 -0.000004666 0.000002681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001429 -0.000000022 -0.000003029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001914 -0.000003209 0.000001316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004155 0.000003441 -0.000003698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005000 0.000002920 0.000001549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000972 0.000000646 0.000003068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003472 -0.000000222 -0.000001893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003154 0.000007281 -0.000001889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003796 0.000002937 -0.000000085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000625 -0.000001328 0.000001652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005623 -0.000004628 0.000001469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003974 0.000005358 -0.000005543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001692 -0.000000847 -0.000001155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002438 -0.000009082 0.000004965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005084 -0.000007156 0.000003727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001231 0.000006087 0.000005598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000374 -0.000002061 0.000008031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000590 -0.000004111 -0.000002204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000004953 0.000001127 0.000001899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004330 -0.000007258 0.000003411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003732 -0.000003166 0.000005035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001337 -0.000004751 -0.000001907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001516 0.000006804 0.000002212</array>
                     </property>
                  </atom>
                  <atom elementType="I"
                        id="a2"
                        x3="-2.07007201"
                        y3="-3.45360276"
                        z3="-0.78637758"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.60138982"
                        y3="0.80477052"
                        z3="-0.10127182"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.44935104"
                        y3="1.27946477"
                        z3="0.33783951"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.10962102"
                        y3="-0.97695233"
                        z3="1.41918297"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.88832829"
                        y3="-1.37467171"
                        z3="-0.28136998"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.12816953"
                        y3="2.52875826"
                        z3="-0.26112869"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.54609107"
                        y3="2.97863806"
                        z3="0.15144326"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.98340234"
                        y3="3.19061775"
                        z3="0.58194766"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.65237838"
                        y3="2.20164863"
                        z3="-0.57015841"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.39035299"
                        y3="2.73885996"
                        z3="0.17259874"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.55755868"
                        y3="-0.07521051"
                        z3="-0.78864218"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.7359403"
                        y3="0.70009104"
                        z3="-0.0473476"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.6610445"
                        y3="-1.35062193"
                        z3="0.0783056"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.56388141"
                        y3="-0.82806209"
                        z3="0.02471879"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.32350391"
                        y3="-2.11231681"
                        z3="0.08534828"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.49320822"
                        y3="-1.27933276"
                        z3="-0.97564627"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.05221682"
                        y3="1.43239886"
                        z3="-0.1546159"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.03441378"
                        y3="2.76110322"
                        z3="-1.33515477"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.68244821"
                        y3="4.05911145"
                        z3="-0.05860978"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.68125925"
                        y3="2.84508445"
                        z3="1.24312343"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.83096437"
                        y3="2.94727797"
                        z3="1.65155768"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.93194547"
                        y3="4.29502928"
                        z3="0.48985085"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.65586384"
                        y3="2.62421228"
                        z3="-0.34492293"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.50018971"
                        y3="2.22917075"
                        z3="-1.67212754"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.16436848"
                        y3="3.22198353"
                        z3="0.80863245"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.59819344"
                        y3="3.00160563"
                        z3="-0.88990459"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.5581732"
                        y3="0.40428748"
                        z3="-0.83332834"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.21223338"
                        y3="-0.29870461"
                        z3="-1.82061946"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.02313888"
                        y3="1.0055173"
                        z3="-1.07757554"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.54315823"
                        y3="1.00635808"
                        z3="0.64977234"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.45915166"
                        y3="-1.99733246"
                        z3="-0.32554983"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.24622166"
                        y3="-1.09894542"
                        z3="1.05241181"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.51949198"
                        y3="-1.53255875"
                        z3="0.56316526"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.02145145"
                        y3="-2.41994488"
                        z3="-0.92877439"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.82582212"
                        y3="-1.14702131"
                        z3="-2.01693313"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.53303"
                        y3="-0.77844841"
                        z3="-0.78663822"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.528623"
                        y3="-0.2229831"
                        z3="1.70897759"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.83569829"
                        y3="-2.36561778"
                        z3="-0.24008489"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">449.92423999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H22I2O4/c12-6-10(14)8-16-4-2-1-3-5-17-9-11(15)7-13/h10-11,14-15H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,16,17,12,13,14,15,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:39IIOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s4s9;s3;s4;s5s12;s6s13;s1s14;s2s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s5;s6;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000135274</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H22I2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="2.44573"
                        y3="-4.00476"
                        z3="1.22151"/>
                  <atom elementType="I"
                        id="a2"
                        x3="-2.07007"
                        y3="-3.4536"
                        z3="-0.78638"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.60139"
                        y3="0.80477"
                        z3="-0.10127"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.44935"
                        y3="1.27947"
                        z3="0.33784"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.10962"
                        y3="-0.97695"
                        z3="1.41918"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.88833"
                        y3="-1.37467"
                        z3="-0.28137"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.12817"
                        y3="2.52876"
                        z3="-0.26113"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.54609"
                        y3="2.97864"
                        z3="0.15144"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9834"
                        y3="3.19062"
                        z3="0.58195"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.65238"
                        y3="2.20165"
                        z3="-0.57016"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.39035"
                        y3="2.73886"
                        z3="0.1726"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.55756"
                        y3="-0.07521"
                        z3="-0.78864"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.73594"
                        y3="0.70009"
                        z3="-0.04735"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.66105"
                        y3="-1.35062"
                        z3="0.07831"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.56388"
                        y3="-0.82806"
                        z3="0.02472"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.3235"
                        y3="-2.11232"
                        z3="0.08535"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.49321"
                        y3="-1.27933"
                        z3="-0.97565"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.05222"
                        y3="1.4324"
                        z3="-0.15462"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.03441"
                        y3="2.7611"
                        z3="-1.33516"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.68245"
                        y3="4.05911"
                        z3="-0.05861"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.68126"
                        y3="2.84508"
                        z3="1.24312"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.83096"
                        y3="2.94728"
                        z3="1.65156"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.93195"
                        y3="4.29503"
                        z3="0.48985"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.65586"
                        y3="2.62421"
                        z3="-0.34492"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.50019"
                        y3="2.22917"
                        z3="-1.67213"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.16437"
                        y3="3.22198"
                        z3="0.80863"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.59819"
                        y3="3.00161"
                        z3="-0.88991"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.55817"
                        y3="0.40429"
                        z3="-0.83333"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.21223"
                        y3="-0.29871"
                        z3="-1.82062"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.02314"
                        y3="1.00552"
                        z3="-1.07758"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.54316"
                        y3="1.00636"
                        z3="0.64977"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.45915"
                        y3="-1.99733"
                        z3="-0.32555"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.24622"
                        y3="-1.09895"
                        z3="1.05241"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.51949"
                        y3="-1.53256"
                        z3="0.56317"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.02145"
                        y3="-2.41995"
                        z3="-0.92877"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.82582"
                        y3="-1.14702"
                        z3="-2.01693"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.53303"
                        y3="-0.77845"
                        z3="-0.78664"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.52862"
                        y3="-0.22298"
                        z3="1.70898"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.8357"
                        y3="-2.36562"
                        z3="-0.24009"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <formula concise="C 11 H 22 I 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">449.92423999999977</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/C11H22I2O4/c12-6-10(14)8-16-4-2-1-3-5-17-9-11(15)7-13/h10-11,14-15H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,16,17,12,13,14,15,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:39IIOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s4s9;s3;s4;s5s12;s6s13;s1s14;s2s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s5;s6;/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-30287.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=000135274-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">000135274</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">127 127 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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">0.000330 0.000073 0.104896 0.027726</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.700218e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1200.1407948387</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">486</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="2.445732"
                                 y3="-4.004762"
                                 z3="1.221506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="-2.070072"
                                 y3="-3.453603"
                                 z3="-0.786378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.60139"
                                 y3="0.804771"
                                 z3="-0.101272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.449351"
                                 y3="1.279465"
                                 z3="0.33784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.109621"
                                 y3="-0.976952"
                                 z3="1.419183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.888328"
                                 y3="-1.374672"
                                 z3="-0.28137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.12817"
                                 y3="2.528758"
                                 z3="-0.261129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.546091"
                                 y3="2.978638"
                                 z3="0.151443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.983402"
                                 y3="3.190618"
                                 z3="0.581948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.652378"
                                 y3="2.201649"
                                 z3="-0.570158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.390353"
                                 y3="2.73886"
                                 z3="0.172599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.557559"
                                 y3="-0.075211"
                                 z3="-0.788642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.73594"
                                 y3="0.700091"
                                 z3="-0.047348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.661045"
                                 y3="-1.350622"
                                 z3="0.078306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.563881"
                                 y3="-0.828062"
                                 z3="0.024719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.323504"
                                 y3="-2.112317"
                                 z3="0.085348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.493208"
                                 y3="-1.279333"
                                 z3="-0.975646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.052217"
                                 y3="1.432399"
                                 z3="-0.154616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.034414"
                                 y3="2.761103"
                                 z3="-1.335155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.682448"
                                 y3="4.059111"
                                 z3="-0.05861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.681259"
                                 y3="2.845084"
                                 z3="1.243123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.830964"
                                 y3="2.947278"
                                 z3="1.651558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.931945"
                                 y3="4.295029"
                                 z3="0.489851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.655864"
                                 y3="2.624212"
                                 z3="-0.344923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.50019"
                                 y3="2.229171"
                                 z3="-1.672128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.164368"
                                 y3="3.221984"
                                 z3="0.808632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.598193"
                                 y3="3.001606"
                                 z3="-0.889905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.558173"
                                 y3="0.404287"
                                 z3="-0.833328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.212233"
                                 y3="-0.298705"
                                 z3="-1.820619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.023139"
                                 y3="1.005517"
                                 z3="-1.077576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.543158"
                                 y3="1.006358"
                                 z3="0.649772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.459152"
                                 y3="-1.997332"
                                 z3="-0.32555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.246222"
                                 y3="-1.098945"
                                 z3="1.052412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.519492"
                                 y3="-1.532559"
                                 z3="0.563165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.021451"
                                 y3="-2.419945"
                                 z3="-0.928774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.825822"
                                 y3="-1.147021"
                                 z3="-2.016933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.53303"
                                 y3="-0.778448"
                                 z3="-0.786638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.528623"
                                 y3="-0.222983"
                                 z3="1.708978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.835698"
                                 y3="-2.365618"
                                 z3="-0.240085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 22 I 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">449.92423999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22I2O4/c12-6-10(14)8-16-4-2-1-3-5-17-9-11(15)7-13/h10-11,14-15H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,16,17,12,13,14,15,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:39IIOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s4s9;s3;s4;s5s12;s6s13;s1s14;s2s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.972712 0.000000 4.990549 6.358119 0.000000 7.257118 4.879513 5.091968 0.000000 3.460525 7.013338 2.785872 7.020031 0.000000 7.935014 3.538298 7.802454 3.657386 9.165869 0.000000 7.089160 6.395060 3.019023 2.926279 5.564657 6.356290 0.000000 7.121956 7.438405 2.429654 4.345744 4.881142 7.780770 1.543732 0.000000 7.996342 6.870141 4.360022 2.420971 6.633889 6.069237 1.544160 2.574608 0.000000 6.463149 7.370900 1.474355 5.263319 4.023001 8.350791 2.564006 1.532413 3.940089 0.000000 8.364470 6.274457 5.360336 1.469904 7.590184 4.833954 2.564219 3.943797 1.533350 5.125370 0.000000 4.551728 6.563823 1.470070 6.259958 2.447938 8.560311 4.338160 3.775680 5.758861 2.459915 6.649860 0.000000 7.871385 4.535907 6.338424 1.462654 8.155735 2.384828 4.280312 5.755966 3.764997 6.583207 2.452664 7.371956 0.000000 3.135020 6.165704 2.408492 6.657451 1.462464 8.556969 5.257947 4.818804 6.515167 3.749206 7.304257 1.545633 7.677018 0.000000 6.902113 3.127748 6.379074 2.404556 7.800598 1.465139 4.998119 6.373291 4.808239 6.940814 3.757921 7.207166 1.539497 7.243997 0.000000 2.210688 4.675731 2.936231 5.860724 2.501676 7.258727 5.145786 5.150394 6.269239 4.375860 6.764760 2.537036 6.681625 1.539235 6.026134 0.000000 6.053806 2.223132 5.573414 2.876563 7.030220 2.495538 4.678003 5.976335 4.968508 6.225649 4.180302 6.172249 2.514804 6.244256 1.533205 5.002028 0.000000 6.097979 5.364350 2.625842 2.554162 4.974369 5.683722 1.104136 2.171678 2.169416 2.743220 2.789276 3.868113 3.859782 4.563233 4.268256 4.216792 3.808775 0.000000 7.646213 6.562593 3.506731 3.290302 6.223541 6.463403 1.110833 2.180663 2.181822 2.849046 2.797189 4.609298 4.428037 5.706187 5.214259 5.597127 4.743420 1.779503 0.000000 8.200448 8.429230 3.381864 4.995535 5.782471 8.529403 2.190610 1.109116 2.875996 2.156991 4.287683 4.598000 6.375113 5.761840 7.170451 6.206303 6.839301 3.092974 2.502400 0.000000 6.892407 7.606893 2.610922 4.509173 4.531655 7.955495 2.185159 1.108094 2.767122 2.155242 4.211333 4.022026 5.967609 4.783336 6.518282 5.131154 6.273749 2.569656 3.098081 1.779992 0.000000 7.697567 6.960618 4.409513 2.669575 6.313712 6.235196 2.180245 2.811000 1.107482 4.198292 2.159271 5.860815 4.046606 6.412894 4.936460 6.164672 5.246856 2.517366 3.096709 3.236987 2.547259 0.000000 8.990581 7.935073 5.001578 3.379239 7.353559 6.956526 2.192608 2.826317 1.109438 4.284067 2.156215 6.394465 4.590703 7.289602 5.778364 7.198309 5.971494 3.094925 2.547379 2.681700 3.081979 1.782188 0.000000 6.918195 8.361881 2.116990 6.288733 4.035635 9.433893 3.529980 2.196165 4.764734 1.111879 6.069408 2.737414 7.643923 3.997306 8.011214 4.939132 7.310716 3.800382 3.823277 2.456681 2.543568 4.921578 4.953430 0.000000 6.872991 7.346140 2.122910 5.425852 4.735578 8.337391 2.776175 2.190301 4.259184 1.112770 5.251687 2.684912 6.623240 4.150484 6.999923 4.687052 6.142370 2.988354 2.611651 2.573096 3.090095 4.760163 4.552084 1.803639 0.000000 9.158032 6.950180 6.317817 2.122799 8.421090 5.028856 3.530688 4.762304 2.192939 6.064378 1.112226 7.655526 2.723847 8.247931 4.144515 7.687304 4.888349 3.804850 3.821629 4.994448 4.879645 2.496149 2.497350 6.942880 6.263151 0.000000 8.887543 6.477604 5.699446 2.120208 8.133608 4.976630 2.837605 4.273175 2.193086 5.320777 1.114068 6.882611 2.702100 7.684880 4.054066 7.164247 4.283084 3.166660 2.613245 4.487010 4.784142 3.095979 2.520526 6.289091 5.215557 1.803926 0.000000 5.303250 7.669364 2.127274 7.158419 2.680079 9.628382 4.946283 4.082854 6.362052 2.632836 7.398928 1.110470 8.336521 2.171548 8.259703 3.488697 7.250986 4.671328 5.186354 4.714628 4.306480 6.456335 6.857847 2.445561 2.875601 8.382905 7.613333 0.000000 4.855606 6.239053 2.132356 6.261238 3.429525 8.315412 4.465199 4.172054 5.962471 2.851116 6.677476 1.110935 7.240110 2.216727 7.042813 2.777002 5.850442 3.969633 4.487629 4.943225 4.649065 6.240181 6.604156 3.304229 2.630439 7.743982 6.746802 1.811214 0.000000 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5.560230 7.220228 6.314412 4.750197 5.896381 7.965754 7.177794 4.328574 4.583345 8.168495 7.113813 3.093414 2.505287 7.879002 0.000000 2.720868 4.289131 2.659904 4.869288 2.783924 6.465162 4.371445 4.530024 5.345394 4.063516 5.803831 2.846922 5.742562 2.203279 5.160128 1.100393 4.305093 3.385127 4.945076 5.628493 4.433088 5.174764 6.322634 4.761035 4.484297 6.678658 6.294870 3.864602 3.173357 6.313051 6.573380 3.106031 4.810344 0.000000 2.704693 4.222474 3.379332 5.939530 3.457685 7.018317 5.340405 5.526078 6.541394 4.678227 6.876795 2.806607 6.607502 2.201347 5.885505 1.101959 4.656752 4.395197 5.588827 6.546012 5.705558 6.603141 7.471675 5.334389 4.732446 7.857650 7.122909 3.797414 2.590947 6.949317 7.571357 2.546540 5.780875 1.807014 0.000000 6.814943 2.721350 6.077325 3.402135 7.741846 2.705168 5.031925 6.390347 5.381803 6.581597 4.481490 6.588249 2.849457 6.819892 2.194267 5.645081 1.101098 4.290075 4.850795 7.159842 6.846798 5.848125 6.283840 7.683103 6.315375 5.214081 4.305010 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9.811683 8.458097 3.567379 3.499664 9.302536 2.408618 6.459693 6.891860 2.946484 3.704787 8.851644 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H22I2O4</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="-3.380686"
                                 y3="-1.276279"
                                 z3="-0.609303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="1.213929"
                                 y3="-2.771198"
                                 z3="0.566534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.252112"
                                 y3="3.089138"
                                 z3="0.538687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.364402"
                                 y3="1.395654"
                                 z3="-0.783453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.610383"
                                 y3="2.17655"
                                 z3="-0.630424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.51428"
                                 y3="-2.064293"
                                 z3="-0.495314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.705432"
                                 y3="3.594641"
                                 z3="0.204163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.564404"
                                 y3="4.619052"
                                 z3="0.025993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.82925"
                                 y3="3.755999"
                                 z3="-0.842464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.624445"
                                 y3="4.356108"
                                 z3="0.956472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.959173"
                                 y3="2.734666"
                                 z3="-0.665502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.357045"
                                 y3="2.670739"
                                 z3="1.413426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.329037"
                                 y3="0.310813"
                                 z3="-0.604691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.139098"
                                 y3="1.594982"
                                 z3="0.625948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.515711"
                                 y3="-0.996202"
                                 z3="-0.588453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.273996"
                                 y3="0.33917"
                                 z3="0.416711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.544629"
                                 y3="-0.990591"
                                 z3="0.598005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.289774"
                                 y3="2.574612"
                                 z3="0.127437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.13343"
                                 y3="3.693263"
                                 z3="1.224477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.937445"
                                 y3="5.646186"
                                 z3="0.215657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.19963"
                                 y3="4.598908"
                                 z3="-1.020146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.406372"
                                 y3="3.642952"
                                 z3="-1.85977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.26762"
                                 y3="4.773506"
                                 z3="-0.784459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.376306"
                                 y3="5.172712"
                                 z3="0.89216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.287723"
                                 y3="4.272683"
                                 z3="2.013787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.742718"
                                 y3="2.869109"
                                 z3="-1.443337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.438316"
                                 y3="2.842076"
                                 z3="0.334515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.035739"
                                 y3="3.526909"
                                 z3="1.61215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.967077"
                                 y3="2.281107"
                                 z3="2.37794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.89128"
                                 y3="0.424495"
                                 z3="0.34825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.056599"
                                 y3="0.27358"
                                 z3="-1.441735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.0534"
                                 y3="1.331958"
                                 z3="1.185571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.941467"
                                 y3="-1.065819"
                                 z3="-1.534938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.395566"
                                 y3="0.54205"
                                 z3="-0.214212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.961251"
                                 y3="-0.107544"
                                 z3="1.374286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.075758"
                                 y3="-1.053243"
                                 z3="1.560499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.870721"
                                 y3="-0.122909"
                                 z3="0.558927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.824006"
                                 y3="2.624105"
                                 z3="-1.044328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.040219"
                                 y3="-2.937036"
                                 z3="-0.4896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 22 I 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">449.92423999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22I2O4/c12-6-10(14)8-16-4-2-1-3-5-17-9-11(15)7-13/h10-11,14-15H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,16,17,12,13,14,15,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:39IIOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s4s9;s3;s4;s5s12;s6s13;s1s14;s2s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1721065 0.1326878 0.0799758</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= 10440 NPrTT= 50479 LenC2= 9417 LenP2D= 29285.</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= 216 RedAO= T EigKep= 2.88D-03 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 212 212 212 212 212 MxSgAt= 39 MxSgA2= 39.</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">-754.846959241139</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-754.889531913584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042572672446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.128266036622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.238734123038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.136394504881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008128468259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.140356782181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003962277300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.140651541183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000294759002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.140675760352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024219169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.140676343116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000582764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.140676414834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.140676417590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.140676419694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.140676419763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.140676419690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000074</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">-755.140676420</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.355678390784e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.154689531683e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.463840221347e+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=279905362.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161548 IEndB=      161548 NGot=   402653184 MDV=   127856871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127856871 LenY=   127809774</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=  23436 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652574 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=279755405.</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= 23436 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 2.05D+02 4.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 2.73D+01 7.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 6.30D-02 2.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 1.90D-05 5.06D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 1.02D-09 3.01D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 5.20D-14 2.73D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 531 with 120 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 177.72 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">185.464 33.791 216.593 -2.263 10.000 131.110</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">276.181 68.437 326.001 12.290 22.761 220.179</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">PT2680.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T09:08:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.78079 -18.77231 -18.76932 -18.75595 -9.97082 -9.96728 -9.96010 -9.95676 -9.95406 -9.95217 -9.94804 -9.93905 -9.90580 -9.90334 -9.89561 -0.95358 -0.94710 -0.93585 -0.92392 -0.74220 -0.72865 -0.71607 -0.69147 -0.66183 -0.64654 -0.61244 -0.59224 -0.58347 -0.55165 -0.54040 -0.53764 -0.52487 -0.48056 -0.46282 -0.44477 -0.44187 -0.44082 -0.42814 -0.42105 -0.41935 -0.40620 -0.40296 -0.39304 -0.38733 -0.37511 -0.36465 -0.35134 -0.34939 -0.33887 -0.33071 -0.31620 -0.30987 -0.30251 -0.30045 -0.29724 -0.28913 -0.28215 -0.27639 -0.27258 -0.23981 -0.23249 -0.22955 -0.22589 -0.22288 -0.21479 -0.21296 -0.21070</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.07561 -0.06154 0.01088 0.02472 0.02867 0.03848 0.04183 0.05108 0.05302 0.05903 0.07268 0.07929 0.08516 0.08822 0.09407 0.10049 0.10750 0.10923 0.12089 0.12721 0.12836 0.13214 0.13439 0.13663 0.14256 0.14815 0.15325 0.15607 0.16018 0.16090 0.16537 0.17290 0.17891 0.18393 0.18601 0.19008 0.20399 0.20587 0.21591 0.21822 0.22032 0.22448 0.23385 0.24440 0.26083 0.26228 0.27445 0.28116 0.28972 0.29715 0.31647 0.31682 0.32236 0.32707 0.32966 0.33803 0.34496 0.35177 0.36405 0.36971 0.37576 0.38261 0.39797 0.40790 0.41304 0.41445 0.42514 0.43636 0.44099 0.44477 0.47245 0.48050 0.49619 0.50098 0.53344 0.53978 0.62615 0.63781 0.64727 0.67584 0.70181 0.73609 0.76126 0.76439 0.77446 0.78497 0.79848 0.80890 0.82311 0.82656 0.83593 0.84728 0.85246 0.85363 0.88089 0.89061 0.89912 0.91382 0.92701 0.94290 0.96138 0.97126 0.97403 0.99926 1.00200 1.02991 1.03628 1.04354 1.04746 1.05653 1.07292 1.07723 1.08704 1.09287 1.11132 1.12963 1.13683 1.15579 1.17178 1.17845 1.18786 1.24961 1.26116 1.26921 1.30758 1.33253 1.35792 1.46839 1.65232 1.67387 1.74058 1.75226 12.61850 12.66456 22.44018 22.44993 22.48285 22.52666 22.55330 22.57034 22.59058 22.60364 22.61229 22.65245 22.67495 41.48922 41.49930 41.51394 41.52317</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">I I O O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">0.046602 0.026655 -0.311953 -0.300530 -0.422305 -0.446333 -0.342103 -0.401835 -0.399920 -0.252399 -0.253762 -0.278147 -0.251964 -0.037742 -0.039409 -0.771328 -0.783364 0.240100 0.175970 0.193624 0.211866 0.214724 0.189432 0.205473 0.184997 0.201240 0.184237 0.221369 0.197721 0.196101 0.226798 0.247399 0.239163 0.302352 0.277142 0.291356 0.313593 0.349116 0.356064</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">I I O O O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.046602 0.026655 -0.311953 -0.300530 -0.073189 -0.090269 0.073968 0.003655 0.004236 0.138071 0.131715 0.140943 0.170934 0.209657 0.199753 -0.191834 -0.178415</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.40710098e+00 1.94184608e+00 1.13756605e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.85463739e+02 3.37906320e+01 2.16592618e+02 -2.26348656e+00 1.00001903e+01 1.31110238e+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">-15.0697 -11.1155 -5.0805 -1.8296 -0.0002 0.0001 0.0004 8.4682 9.6225</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">-12.1737 -4.6540 9.1292 15.2152 28.5973 43.7588 53.3779 59.8727 97.6165 100.1058 115.0548 125.9910 143.8388 145.6423 157.4502 177.2052 194.8371 218.8700 237.0579 257.2001 308.5080 339.4976 357.0097 383.4019 407.5187 423.0572 447.3279 456.4547 501.5679 529.5603 540.0015 602.5467 662.6107 732.8724 784.9789 795.7096 809.6753 844.1814 859.1109 879.1925 890.5855 919.8696 924.7084 944.8413 977.5442 982.2132 1002.7727 1028.8430 1034.7735 1053.6392 1076.0732 1081.7956 1089.5400 1094.3250 1103.2188 1122.7623 1126.0934 1138.6324 1167.4841 1182.7813 1195.3892 1203.0844 1207.4872 1211.2408 1222.3338 1241.7342 1257.6599 1277.2330 1281.6186 1290.4583 1318.8327 1327.8115 1333.2630 1338.8746 1348.7039 1364.8271 1367.9991 1377.8027 1390.8791 1399.7136 1421.6514 1431.8697 1449.7881 1454.1411 1461.6879 1471.9284 1481.7002 1483.7877 1486.3397 2916.8939 2926.2887 2941.3468 2944.7904 2964.0670 2967.1966 2971.0141 2983.6074 2988.0660 2988.7255 3003.5007 3010.2297 3031.2784 3035.9755 3048.8234 3057.3747 3059.6420 3071.2783 3137.6032 3152.7895 3506.6780 3523.0792</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">8.0384 4.6238 29.5432 13.5315 4.1245 5.7871 3.4125 3.3374 3.5165 2.5294 4.5491 4.7186 5.0713 4.4854 3.4014 3.0905 2.3406 3.8005 3.0228 3.2369 2.4908 2.7824 1.0872 3.4671 3.4444 2.4212 2.4679 1.4217 2.4657 3.5160 2.9825 3.4549 3.3271 1.2155 1.7738 2.3437 2.1101 2.2455 1.8499 1.7453 2.2226 2.0339 2.3289 1.9711 2.0590 2.0792 2.5238 2.3848 2.2269 3.4346 3.0941 1.5793 2.4557 2.6134 2.3620 1.6153 1.7298 1.3913 1.2931 1.2600 1.1917 1.1969 1.2307 1.2220 1.2197 1.2144 1.4651 1.2235 1.2386 1.0816 1.1953 1.3600 1.2593 1.2865 1.4219 1.5942 1.4546 1.1876 1.3591 1.4983 1.1431 1.1136 1.0899 1.0727 1.0839 1.0841 1.0866 1.0857 1.0772 1.0563 1.0555 1.0571 1.0547 1.0676 1.0907 1.0784 1.0774 1.0855 1.0870 1.1075 1.1028 1.0945 1.1005 1.0576 1.0561 1.0863 1.0987 1.1085 1.1102 1.0648 1.0656</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0007 0.0001 0.0015 0.0018 0.0020 0.0065 0.0057 0.0070 0.0197 0.0149 0.0355 0.0441 0.0618 0.0561 0.0497 0.0572 0.0524 0.1073 0.1001 0.1262 0.1397 0.1890 0.0816 0.3003 0.3370 0.2553 0.2910 0.1745 0.3655 0.5809 0.5124 0.7390 0.8607 0.3846 0.6440 0.8743 0.8151 0.9428 0.8044 0.7949 1.0386 1.0140 1.1733 1.0368 1.1593 1.1819 1.4952 1.4873 1.4049 2.2465 2.1109 1.0890 1.7176 1.8440 1.6938 1.1997 1.2924 1.0628 1.0385 1.0385 1.0033 1.0207 1.0572 1.0563 1.0737 1.1032 1.3654 1.1760 1.1987 1.0612 1.2249 1.4127 1.3189 1.3588 1.5239 1.7496 1.6038 1.3283 1.5491 1.7295 1.3611 1.3452 1.3497 1.3364 1.3644 1.3839 1.4055 1.4083 1.4021 5.2953 5.3254 5.3883 5.3888 5.5261 5.6576 5.6085 5.6507 5.7103 5.7208 5.8863 5.8879 5.9254 5.9761 5.7920 5.8164 5.9917 6.1060 6.4296 6.5022 7.7148 7.7928</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.5244 0.7458 0.0376 0.2145 1.4681 0.0337 0.1826 1.2329 1.6497 5.5720 0.8897 3.7966 5.4935 9.6291 1.0990 9.6514 0.5557 2.2576 0.4671 3.3015 2.2159 7.3230 158.3242 12.0245 25.5769 1.3455 18.5191 121.3716 17.5064 30.7486 2.6994 21.0242 4.0734 3.9905 5.1185 4.1719 2.7551 20.8517 3.7452 15.3213 19.2205 12.4573 8.6924 20.3053 39.5537 56.4057 35.4403 33.0265 41.7032 32.7211 147.4294 40.6660 53.3896 38.5271 4.3175 6.9647 12.9709 17.8873 1.1729 10.8482 11.0423 70.0101 2.1634 21.6329 7.8309 23.7789 34.0302 1.5756 4.9751 5.3454 11.9220 6.9371 20.7007 5.7549 0.2229 4.5754 20.7565 28.4796 3.6162 0.8494 12.4701 9.8072 1.5694 10.2839 11.1857 9.5280 17.3458 4.7227 5.8859 57.1727 46.6877 65.4025 75.2284 20.6270 23.9212 10.2006 59.8600 132.2896 15.8584 34.6995 56.8384 46.1913 4.7799 16.2316 6.7195 22.1148 68.5215 6.3276 2.3887 15.0045 5.7578</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">53 53 8 8 8 8 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</array>
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                        y3="-0.075211"
                        z3="-0.788642"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.73594"
                        y3="0.700091"
                        z3="-0.047348"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.661045"
                        y3="-1.350622"
                        z3="0.078306"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.563881"
                        y3="-0.828062"
                        z3="0.024719"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.323504"
                        y3="-2.112317"
                        z3="0.085348"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.493208"
                        y3="-1.279333"
                        z3="-0.975646"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.052217"
                        y3="1.432399"
                        z3="-0.154616"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.034414"
                        y3="2.761103"
                        z3="-1.335155"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.682448"
                        y3="4.059111"
                        z3="-0.05861"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.681259"
                        y3="2.845084"
                        z3="1.243123"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.830964"
                        y3="2.947278"
                        z3="1.651558"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.931945"
                        y3="4.295029"
                        z3="0.489851"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.655864"
                        y3="2.624212"
                        z3="-0.344923"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.50019"
                        y3="2.229171"
                        z3="-1.672128"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.164368"
                        y3="3.221984"
                        z3="0.808632"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.598193"
                        y3="3.001606"
                        z3="-0.889905"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.558173"
                        y3="0.404287"
                        z3="-0.833328"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.212233"
                        y3="-0.298705"
                        z3="-1.820619"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.023139"
                        y3="1.005517"
                        z3="-1.077576"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.543158"
                        y3="1.006358"
                        z3="0.649772"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.459152"
                        y3="-1.997332"
                        z3="-0.32555"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.246222"
                        y3="-1.098945"
                        z3="1.052412"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.519492"
                        y3="-1.532559"
                        z3="0.563165"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.021451"
                        y3="-2.419945"
                        z3="-0.928774"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.825822"
                        y3="-1.147021"
                        z3="-2.016933"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.53303"
                        y3="-0.778448"
                        z3="-0.786638"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.528623"
                        y3="-0.222983"
                        z3="1.708978"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.835698"
                        y3="-2.365618"
                        z3="-0.240085"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">449.92423999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H22I2O4/c12-6-10(14)8-16-4-2-1-3-5-17-9-11(15)7-13/h10-11,14-15H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,16,17,12,13,14,15,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:39IIOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s4s9;s3;s4;s5s12;s6s13;s1s14;s2s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
