<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245193</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="7.07754"
                        y3="0.41087"
                        z3="0.0295"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.91117"
                        y3="2.16509"
                        z3="-0.10401"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.5334"
                        y3="-1.42648"
                        z3="0.02885"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.32274"
                        y3="-1.81914"
                        z3="-0.02719"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.86803"
                        y3="0.35155"
                        z3="-0.08061"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.58558"
                        y3="0.68017"
                        z3="-0.02847"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.20587"
                        y3="0.33611"
                        z3="-0.03344"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.71252"
                        y3="1.39639"
                        z3="-0.06598"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.03347"
                        y3="0.47497"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.24109"
                        y3="-1.00912"
                        z3="-0.00709"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.55274"
                        y3="-0.24167"
                        z3="-0.04594"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.08581"
                        y3="1.10007"
                        z3="-0.07201"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.68327"
                        y3="-0.22641"
                        z3="0.00283"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.59557"
                        y3="-1.28174"
                        z3="-0.01337"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.14586"
                        y3="-0.55108"
                        z3="0.03042"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.97854"
                        y3="-0.49385"
                        z3="-0.05344"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.40907"
                        y3="2.4402"
                        z3="-0.08699"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.11078"
                        y3="1.16153"
                        z3="0.87423"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.12629"
                        y3="1.12544"
                        z3="-0.9001"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.78804"
                        y3="1.68561"
                        z3="-0.04971"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.48628"
                        y3="-1.82824"
                        z3="0.01813"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.9537"
                        y3="-2.31745"
                        z3="0.00713"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.11914"
                        y3="-1.22387"
                        z3="-0.84438"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.1025"
                        y3="-1.18901"
                        z3="0.93035"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.91225"
                        y3="1.90341"
                        z3="-0.10763"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.31429"
                        y3="-1.94464"
                        z3="-0.03358"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
               </bondArray>
               <formula concise="C10H10INO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.0157699999999</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/C10H10INO4/c11-4-3-9(14)12-6-1-2-7(10(15)16)8(13)5-6/h1-2,5,12-13,15H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,9,15,8,7,11,12,13,16,1,6,2,3,4,5/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:26IOO1OO1NC3C3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s6;s7;;s7;;s2s8s11;s3s6s9;s10s11;s1s9;s4s5s11;s8;s9;s9;s6;s10;s14;s15;s15;s2;s4;/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-11164.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=000245193.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000245193</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="26">5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 11 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">15 12 25 13 16 26 16 7 13 20 8 10 12 17 13 15 18 19 14 21 12 14 16 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">2.1579 1.3478 1.0347 1.2097 1.3695 0.9995 1.2274 1.422 1.424 1.0258 1.4031 1.4178 1.4049 1.0872 1.5215 1.5136 1.1144 1.1143 1.3817 1.0957 1.4209 1.4139 1.4479 1.0961 1.1039 1.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">12 16 7 7 13 6 6 8 7 7 12 13 13 13 15 15 18 7 7 14 12 12 14 2 2 8 3 3 6 10 10 11 1 1 1 9 9 23 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">25 26 13 20 20 8 10 10 12 17 17 15 18 19 18 19 19 14 21 21 14 16 16 8 11 11 6 9 9 11 22 22 9 23 24 23 24 24 5 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">113.1237 111.7606 126.4389 115.3774 118.1837 116.893 122.3711 120.7359 118.7202 122.9057 118.3741 109.8548 110.124 110.1554 110.5379 110.5346 105.562 119.7479 120.03 120.2222 118.2027 119.2062 122.5911 115.5975 123.05 121.3525 122.4502 124.5621 112.9877 121.2408 120.4429 118.3163 110.834 107.0383 107.0431 112.2942 112.2898 107.0299 118.9994 114.5779 126.4227</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">25 25 26 26 13 13 20 20 7 7 20 20 6 6 10 10 6 6 8 8 7 7 17 17 15 15 18 18 19 19 13 13 13 18 18 18 19 19 19 7 7 21 21 14 14 16 16 12 12 16 16 12 12 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 2 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">12 12 16 16 7 7 7 7 13 13 13 13 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">8 11 5 11 8 10 8 10 3 9 3 9 12 17 12 17 14 21 14 21 2 11 2 11 3 6 3 6 3 6 1 23 24 1 23 24 1 23 24 11 22 11 22 2 8 2 8 10 22 10 22 4 5 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">179.9845 -0.0057 -0.0076 -179.9959 179.9711 -0.0301 -0.0197 179.9791 0.0208 -179.9734 -179.9887 0.0171 179.998 0.0093 -0.0008 -179.9895 179.9962 -0.0039 -0.005 179.9949 -179.9898 0.0006 -0.0006 179.9898 0.1521 -179.8538 -121.8242 58.1699 122.1448 -57.8611 -179.9308 60.4083 -60.2667 -58.2013 -177.8622 61.4628 58.3025 -61.3584 177.9666 0.0112 -179.9794 -179.9887 0.0207 179.9949 0.0053 -0.0111 179.9993 -0.0113 179.9796 179.9949 -0.0142 179.9731 -0.0141 -0.0331 179.9797</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6670 NPrTT= 34021 LenC2= 5909 LenP2D= 19667.</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= 181 RedAO= T EigKep= 3.65D-04 NBF= 181</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181</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 8 out of a maximum of 132</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="72">0.00454 0.00585 0.01078 0.01372 0.01388 0.01401 0.01510 0.01737 0.01787 0.01849 0.01946 0.01994 0.02036 0.02073 0.02095 0.02098 0.02168 0.02211 0.04315 0.04863 0.05448 0.05751 0.06290 0.09011 0.12003 0.12702 0.15184 0.15746 0.15998 0.16000 0.16004 0.16010 0.16066 0.16945 0.20929 0.22079 0.22335 0.22568 0.23187 0.23576 0.23693 0.24773 0.24983 0.25053 0.25927 0.29908 0.31092 0.31902 0.32153 0.32219 0.33165 0.33252 0.33721 0.34122 0.35123 0.35163 0.37891 0.39783 0.40626 0.41081 0.41970 0.43408 0.43740 0.45046 0.47604 0.47886 0.48606 0.51566 0.54772 0.65879 0.79447 0.93063</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.46460508D-07.</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">0.00094759 0.00000058</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000038 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="122">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="122">4.18482 2.60380 1.93063 2.38813 2.62395 1.87968 2.41927 2.68283 2.64410 1.93501 2.67364 2.70259 2.66462 2.07010 2.91294 2.89585 2.09285 2.09281 2.64395 2.05944 2.72104 2.68797 2.75612 2.06708 2.07500 2.07497 1.88687 1.90265 2.25308 2.00922 2.02089 2.03926 2.13985 2.10407 2.10069 2.12500 2.05750 1.92689 1.91296 1.91322 1.92330 1.92344 1.86299 2.07345 2.08830 2.12144 2.07359 2.06394 2.14565 2.05939 2.13514 2.08866 2.16807 2.13944 1.97567 2.12591 2.09322 2.06405 1.92719 1.84072 1.84085 1.96457 1.96455 1.91791 2.10090 2.01648 2.16580 3.14123 -0.00034 0.00025 3.14134 -3.14142 0.00001 -0.00022 3.14121 0.00000 -3.14144 -3.14120 0.00054 3.14115 -0.00023 -0.00028 3.14152 -3.14134 0.00008 0.00008 3.14150 -3.14136 0.00021 0.00004 -3.14158 0.00737 -3.13438 -2.11438 1.02706 2.12946 -1.01228 -3.14119 1.09006 -1.08910 -1.02557 -3.07752 1.02652 1.02597 -1.02598 3.07806 0.00018 -3.14148 -3.14123 0.00029 -3.14157 0.00004 0.00030 -3.14127 -0.00024 3.14142 3.14106 -0.00046 -3.14076 0.00030 0.00112 -3.14100</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="122">0.00000 -0.00002 -0.00002 -0.00008 -0.00004 -0.00003 0.00017 0.00002 0.00008 -0.00001 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00003 0.00001 0.00007 -0.00003 -0.00005 -0.00004 0.00006 -0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00001 -0.00004 0.00005 0.00002 -0.00007 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="122">-0.00013 0.00005 -0.00010 0.00000 0.00007 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00004 -0.00006 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00006 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 0.00000 -0.00005 0.00006 -0.00001 -0.00006 0.00005 0.00002 -0.00004 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="122">0.00013 -0.00018 0.00014 -0.00014 -0.00021 -0.00008 0.00022 0.00007 0.00019 -0.00003 -0.00008 0.00004 0.00008 0.00004 -0.00001 -0.00006 0.00001 0.00000 -0.00002 -0.00002 0.00013 -0.00001 0.00008 0.00000 0.00002 0.00000 0.00029 0.00021 0.00015 -0.00008 -0.00007 -0.00010 0.00010 0.00001 0.00012 0.00003 -0.00015 0.00011 -0.00009 0.00011 -0.00006 0.00000 -0.00009 -0.00003 0.00006 -0.00003 0.00011 -0.00009 -0.00002 0.00011 0.00009 -0.00020 0.00010 0.00016 -0.00026 -0.00001 0.00005 -0.00005 0.00007 0.00000 0.00003 0.00001 -0.00004 -0.00006 0.00017 0.00004 -0.00021 -0.00047 -0.00034 -0.00081 0.00095 -0.00010 -0.00014 0.00003 -0.00002 0.00007 0.00047 -0.00006 0.00034 -0.00004 0.00004 0.00000 0.00009 0.00002 0.00003 -0.00003 -0.00001 0.00024 0.00011 0.00015 0.00003 0.00166 0.00127 0.00171 0.00132 0.00180 0.00141 0.00019 0.00014 0.00025 0.00012 0.00007 0.00018 -0.00002 -0.00007 0.00004 -0.00005 0.00009 -0.00007 0.00007 -0.00032 -0.00019 -0.00039 -0.00026 0.00016 0.00003 0.00024 0.00010 -0.00116 0.00067 -0.00124 0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="122">0.00000 -0.00014 0.00005 -0.00014 -0.00014 -0.00008 0.00020 0.00005 0.00021 -0.00003 -0.00008 0.00005 0.00007 0.00005 0.00000 -0.00007 0.00001 0.00000 -0.00001 -0.00002 0.00012 -0.00003 0.00013 0.00000 0.00003 0.00002 0.00028 0.00021 0.00018 -0.00007 -0.00011 -0.00011 0.00013 -0.00001 0.00014 0.00004 -0.00017 0.00012 -0.00010 0.00009 -0.00005 0.00001 -0.00008 -0.00002 0.00008 -0.00006 0.00010 -0.00010 0.00000 0.00009 0.00010 -0.00020 0.00013 0.00019 -0.00032 0.00000 0.00006 -0.00005 0.00011 0.00004 0.00007 -0.00002 -0.00006 -0.00012 0.00018 0.00000 -0.00018 -0.00047 -0.00034 -0.00081 0.00095 -0.00010 -0.00015 0.00002 -0.00002 0.00006 0.00046 -0.00006 0.00034 -0.00004 0.00004 0.00000 0.00009 0.00002 0.00003 -0.00003 -0.00001 0.00024 0.00011 0.00015 0.00003 0.00161 0.00121 0.00165 0.00126 0.00175 0.00136 0.00019 0.00009 0.00031 0.00011 0.00000 0.00023 -0.00001 -0.00011 0.00011 -0.00005 0.00009 -0.00007 0.00007 -0.00032 -0.00019 -0.00039 -0.00026 0.00016 0.00003 0.00024 0.00010 -0.00116 0.00067 -0.00124 0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="122">4.18483 2.60366 1.93067 2.38799 2.62381 1.87961 2.41948 2.68288 2.64432 1.93497 2.67356 2.70264 2.66469 2.07015 2.91294 2.89578 2.09286 2.09281 2.64394 2.05941 2.72116 2.68794 2.75625 2.06708 2.07503 2.07498 1.88715 1.90287 2.25326 2.00915 2.02078 2.03915 2.13998 2.10406 2.10082 2.12504 2.05732 1.92700 1.91285 1.91331 1.92326 1.92344 1.86291 2.07343 2.08837 2.12138 2.07369 2.06384 2.14565 2.05948 2.13524 2.08846 2.16820 2.13963 1.97536 2.12591 2.09328 2.06400 1.92730 1.84076 1.84091 1.96455 1.96449 1.91779 2.10108 2.01649 2.16562 3.14076 -0.00068 -0.00056 -3.14090 -3.14152 -0.00014 -0.00019 3.14119 0.00006 -3.14097 -3.14127 0.00088 3.14111 -0.00019 -0.00028 -3.14158 -3.14132 0.00011 0.00005 3.14149 -3.14112 0.00032 0.00019 -3.14155 0.00897 -3.13317 -2.11273 1.02832 2.13121 -1.01093 -3.14099 1.09014 -1.08879 -1.02546 -3.07751 1.02674 1.02596 -1.02609 3.07817 0.00012 -3.14140 -3.14130 0.00036 3.14129 -0.00015 -0.00009 -3.14153 -0.00008 3.14144 3.14130 -0.00036 3.14126 0.00097 -0.00012 -3.14041</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">0.000174 0.000027 0.002980 0.000948</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.924443e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 11 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">15 12 25 13 16 26 16 7 13 20 8 10 12 17 13 15 18 19 14 21 12 14 16 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">2.2145 1.3779 1.0216 1.2637 1.3885 0.9947 1.2802 1.4197 1.3992 1.024 1.4148 1.4301 1.4101 1.0954 1.5415 1.5324 1.1075 1.1075 1.3991 1.0898 1.4399 1.4224 1.4585 1.0939 1.098 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">12 16 7 7 13 6 6 8 7 7 12 13 13 13 15 15 18 7 7 14 12 12 14 2 2 8 3 3 6 10 10 11 1 1 1 9 9 23 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">25 26 13 20 20 8 10 10 12 17 17 15 18 19 18 19 19 14 21 21 14 16 16 8 11 11 6 9 9 11 22 22 9 23 24 23 24 24 5 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">108.1099 109.014 129.092 115.1196 115.7884 116.841 122.6045 120.5544 120.3604 121.7536 117.886 110.4024 109.6043 109.6194 110.1971 110.205 106.7415 118.8 119.6506 121.5494 118.8081 118.2552 122.9368 117.9944 122.3344 119.6712 124.2212 122.581 113.1978 121.8059 119.9328 118.2613 110.4197 105.4653 105.4727 112.5618 112.5606 109.8883 120.3726 115.536 124.0913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">25 25 26 26 13 13 20 20 7 7 20 20 6 6 10 10 6 6 8 8 7 7 17 17 15 15 18 18 19 19 13 13 13 18 18 18 19 19 19 7 7 21 21 14 14 16 16 12 12 16 16 12 12 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 2 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">12 12 16 16 7 7 7 7 13 13 13 13 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">8 11 5 11 8 10 8 10 3 9 3 9 12 17 12 17 14 21 14 21 2 11 2 11 3 6 3 6 3 6 1 23 24 1 23 24 1 23 24 11 22 11 22 2 8 2 8 10 22 10 22 4 5 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">179.979 -0.0197 0.0146 -180.0145 -179.9901 0.0005 -0.0123 179.9783 -0.0001 -179.9911 -179.9777 0.0312 179.9748 -0.0134 -0.016 -180.0042 -179.9854 0.0044 0.0048 179.9946 -179.9866 0.0121 0.0021 -179.9992 0.4221 -179.5867 -121.1453 58.846 122.0092 -57.9996 -179.9767 62.4557 -62.4006 -58.761 -176.3286 58.8151 58.7835 -58.784 176.3596 0.0101 -179.9937 -179.9795 0.0167 180.0011 0.0024 0.017 -179.9817 -0.0137 179.9901 179.9696 -0.0266 180.0476 0.0173 0.0642</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="7.077536"
                                 y3="0.410869"
                                 z3="0.029503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.91117"
                                 y3="2.165088"
                                 z3="-0.104014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.533404"
                                 y3="-1.426484"
                                 z3="0.028852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.322742"
                                 y3="-1.819137"
                                 z3="-0.02719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.868028"
                                 y3="0.35155"
                                 z3="-0.080605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.585577"
                                 y3="0.680173"
                                 z3="-0.028468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.20587"
                                 y3="0.336107"
                                 z3="-0.033435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.712519"
                                 y3="1.396385"
                                 z3="-0.065977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.033473"
                                 y3="0.474973"
                                 z3="-0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.241089"
                                 y3="-1.009117"
                                 z3="-0.007093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.55274"
                                 y3="-0.241671"
                                 z3="-0.045938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.085808"
                                 y3="1.100074"
                                 z3="-0.072011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.683266"
                                 y3="-0.226413"
                                 z3="0.002827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.595566"
                                 y3="-1.281737"
                                 z3="-0.013366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.145859"
                                 y3="-0.551084"
                                 z3="0.030418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.97854"
                                 y3="-0.493853"
                                 z3="-0.053444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.409072"
                                 y3="2.440199"
                                 z3="-0.086986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.110779"
                                 y3="1.161526"
                                 z3="0.874228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.126292"
                                 y3="1.125441"
                                 z3="-0.900098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.788041"
                                 y3="1.685609"
                                 z3="-0.049712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.486276"
                                 y3="-1.828239"
                                 z3="0.018128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.953701"
                                 y3="-2.317448"
                                 z3="0.007126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.119139"
                                 y3="-1.223871"
                                 z3="-0.844375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.102505"
                                 y3="-1.189008"
                                 z3="0.930353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.912248"
                                 y3="1.903407"
                                 z3="-0.107627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.314294"
                                 y3="-1.94464"
                                 z3="-0.033584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H10INO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.0157699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10INO4/c11-4-3-9(14)12-6-1-2-7(10(15)16)8(13)5-6/h1-2,5,12-13,15H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,9,15,8,7,11,12,13,16,1,6,2,3,4,5/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:26IOO1OO1NC3C3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s6;s7;;s7;;s2s8s11;s3s6s9;s10s11;s1s9;s4s5s11;s8;s9;s9;s6;s10;s14;s15;s15;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 10.142453 0.000000 4.901531 6.523835 0.000000 11.616474 4.227586 6.867609 0.000000 11.946219 2.668101 7.612791 2.238766 0.000000 5.498863 4.736181 2.310772 6.415200 6.462177 0.000000 6.872361 3.614705 2.920278 5.015321 5.074141 1.421970 0.000000 7.852727 2.329467 4.302743 4.834749 4.284874 2.407408 1.403099 0.000000 3.044882 7.148101 2.422103 8.665449 8.902721 2.456645 3.830266 4.835057 0.000000 7.455198 4.149012 2.805940 4.161301 4.823420 2.488145 1.417778 2.451969 4.524870 0.000000 9.652653 2.433995 5.222857 2.371003 2.390329 4.239784 2.818495 2.463746 6.625246 2.436024 0.000000 9.189787 1.347776 5.266003 3.677999 2.881165 3.695576 2.415972 1.404905 6.151546 2.802836 1.420910 0.000000 4.440321 6.085097 1.209672 7.184833 7.573839 1.424008 2.540715 3.764248 1.521516 3.027305 5.236255 4.950680 0.000000 8.836824 3.690479 4.131722 2.779654 3.658026 3.737511 2.421362 2.820439 5.896803 1.381654 1.413853 2.432447 4.407082 0.000000 2.157946 8.503610 2.755222 9.553307 10.055099 3.767634 5.019430 6.174344 1.513647 5.406516 7.705193 7.418478 2.484057 6.781046 0.000000 11.093341 2.865624 6.578905 1.369504 1.227450 5.686683 4.265972 3.773599 8.070553 3.773087 1.447949 2.474547 6.667410 2.510166 9.124964 0.000000 7.757645 2.517235 4.860331 5.784663 4.923899 2.660778 2.192766 1.087230 4.858587 3.454328 3.433573 2.146533 4.084292 3.907172 6.310215 4.620702 0.000000 3.174696 7.160437 3.146517 8.990060 9.065690 2.724556 4.093102 4.919690 1.114361 4.942385 6.871547 6.268719 2.173363 6.270545 2.171736 8.308907 4.794579 0.000000 3.175628 7.158246 3.148422 8.989921 9.064671 2.722726 4.091926 4.917648 1.114316 4.942450 6.870812 6.267101 2.173731 6.270603 2.171661 8.308263 4.791583 1.774761 0.000000 5.441507 4.723921 3.201072 7.044531 6.788514 1.025838 2.079588 2.517283 2.551483 3.373534 4.749400 3.917915 2.111875 4.500584 4.035363 6.164700 2.323381 2.554103 2.550365 0.000000 6.961210 5.244446 2.086206 4.809240 5.781851 2.739117 2.183044 3.441276 4.229388 1.095745 3.428837 3.898558 2.718979 2.152608 4.831458 4.660503 4.362598 4.775838 4.776723 3.747842 0.000000 9.434376 4.585000 4.574757 2.421125 3.952790 4.638263 3.421512 3.916431 6.606355 2.155220 2.161137 3.420990 5.086640 1.096074 7.316033 2.725645 5.002993 7.045072 7.045769 5.479811 2.488561 0.000000 2.696545 8.747516 2.736714 9.495854 10.139467 4.095992 5.218368 6.440488 2.185755 5.429476 7.775599 7.609765 2.765167 6.766180 1.103911 9.161128 6.675340 3.108135 2.551101 4.493637 4.751062 7.207359 0.000000 2.696643 8.748649 2.733016 9.494695 10.139373 4.096579 5.218419 6.441385 2.185732 5.428182 7.775176 7.610287 2.763985 6.764862 1.103952 9.160594 6.677095 2.551799 3.108089 4.495511 4.748720 7.205260 1.775148 0.000000 11.091520 1.034721 7.256255 3.745972 1.822774 5.632819 4.406907 3.239918 8.073814 4.687250 2.540360 1.995619 6.931749 3.939675 9.385781 2.398788 3.544124 8.116858 8.114886 5.704742 5.769576 4.654535 9.585855 9.586772 0.000000 12.613875 4.761284 7.865033 0.999483 2.339627 7.382269 5.972773 5.686812 9.655900 5.158809 3.244447 4.437892 8.180134 3.777405 10.552767 1.972160 6.579580 9.965159 9.964984 7.976348 5.801968 3.381454 10.489681 10.488558 4.096179 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7301316 0.0769803 0.0737694</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-10.04710 -10.03338 -9.98876 -9.97623 -9.95494 -9.94099 -9.92794 -9.92191 -9.91663 -9.90567 -1.04615 -1.01099 -0.98840 -0.95509 -0.88376 -0.79524 -0.75571 -0.71952 -0.69204 -0.66452 -0.62628 -0.58653 -0.58380 -0.56902 -0.53924 -0.51346 -0.49434 -0.47680 -0.45757 -0.44561 -0.43706 -0.42532 -0.42212 -0.40365 -0.40173 -0.39853 -0.37406 -0.37276 -0.37037 -0.35265 -0.34260 -0.33981 -0.32813 -0.32494 -0.30849 -0.28824 -0.28310 -0.25089 -0.24388 -0.23443 -0.22947 -0.22171 -0.21010</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.09178 -0.06932 -0.04465 -0.03866 0.01364 0.01826 0.02999 0.03184 0.03721 0.04485 0.07196 0.09611 0.10439 0.11216 0.11388 0.13776 0.14516 0.14988 0.15213 0.16130 0.16798 0.17527 0.18267 0.18888 0.19642 0.21170 0.22010 0.23800 0.24338 0.25071 0.25990 0.26865 0.27020 0.27980 0.28941 0.29328 0.31281 0.31296 0.33871 0.34361 0.34756 0.36230 0.36976 0.37136 0.37896 0.38946 0.40676 0.41001 0.41802 0.42145 0.42545 0.43262 0.44152 0.45161 0.48758 0.50205 0.51045 0.53088 0.53327 0.55576 0.56062 0.59849 0.60633 0.62546 0.63754 0.64746 0.66548 0.67707 0.70643 0.71677 0.71916 0.74973 0.75079 0.76447 0.76982 0.78143 0.78269 0.80550 0.82495 0.84471 0.85852 0.90688 0.92553 0.94760 0.95986 0.96102 0.97006 0.98499 0.99820 1.02411 1.03723 1.03846 1.07023 1.07568 1.10416 1.13178 1.17008 1.19997 1.28622 1.31761 1.36073 1.42384 1.46020 1.56547 1.68046 1.71724 1.74541 12.65897 22.24620 22.40742 22.48261 22.52234 22.55223 22.57297 22.63004 22.66391 22.71805 22.78316 31.48590 41.45438 41.52507 41.52982 41.53825</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="181">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</array>
                     <array dataType="xsd:string"
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                        <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>
                     </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="181">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="181">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="181">1.03515 0.95639 0.78797 0.98957 1.06415 0.42259 0.73527 0.85421 0.02401 0.03107 0.03601 1.13223 0.85952 0.94233 0.89151 1.05203 1.15592 1.26975 0.23892 0.37299 0.50363 1.13242 0.85925 0.97112 0.83970 1.32648 1.07925 1.01500 0.42244 0.19145 0.36669 1.13229 0.85946 0.94825 0.88118 1.08582 1.11049 1.27381 0.30448 0.32301 0.51335 1.13240 0.85931 0.96221 0.85540 1.17875 1.17801 1.06529 0.32466 0.34613 0.39954 1.15917 0.83109 0.82243 0.76829 0.96400 0.98110 1.16380 0.12209 0.17904 0.49191 1.17443 0.81404 0.77187 0.28996 0.82127 0.96230 0.78187 -0.10442 -0.26024 0.19424 1.17422 0.81409 0.74059 0.56129 0.90394 0.93241 0.83693 0.20157 0.18163 0.26899 1.17423 0.81415 0.72346 0.64976 0.85506 0.90304 0.93765 0.07346 0.16211 0.19932 1.17427 0.81408 0.74544 0.55291 0.94756 0.91708 0.79278 0.06303 0.10840 0.24119 1.17416 0.81400 0.74309 0.42264 0.88966 0.91386 0.87523 -0.03169 -0.15483 0.27272 1.17443 0.81384 0.77871 0.30257 0.90473 0.85847 0.78135 0.01084 -0.00467 0.17640 1.17452 0.81407 0.79354 0.23720 0.89594 0.86493 0.73602 0.06056 0.04189 0.14694 1.17439 0.81393 0.75370 0.58259 0.93396 0.95178 0.72777 0.01046 0.15015 0.21882 1.17437 0.81424 0.71895 0.83090 0.75585 0.88904 0.97549 0.11287 0.15752 0.33954 1.17452 0.81384 0.80616 0.16598 0.94392 0.79919 0.74911 0.14246 0.07809 0.16467 0.51281 0.22660 0.50280 0.23259 0.50284 0.23275 0.49532 0.18813 0.50269 0.18744 0.51044 0.21630 0.50588 0.18804 0.50584 0.18791 0.43618 0.16423 0.46660 0.14359</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2936 0.6620 -0.0208</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7245</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.4400 -106.5134 -109.1693</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.2666 -0.3887 0.0655</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.3990 3.5275 0.8716 15.2666 -0.3887 0.0655</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-492.4681 -19.4770 6.3697 -115.8031 -46.1796 1.6794 -112.1316 -6.7549 1.9980 -0.6668</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11780.7889 -824.6321 -141.6310 266.7860 -47.7481 -73.7866 7.2940 -39.7140 6.9860 -1922.0317 -1932.1369 -164.6073 4.7600 -14.0409 -55.7381</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="7.144407"
                                 y3="0.579663"
                                 z3="0.021209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.93758"
                                 y3="2.193996"
                                 z3="-0.107479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.624449"
                                 y3="-1.521832"
                                 z3="0.035298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.434987"
                                 y3="-1.787651"
                                 z3="-0.028307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.889917"
                                 y3="0.482612"
                                 z3="-0.088144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.59002"
                                 y3="0.592423"
                                 z3="-0.024403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.208577"
                                 y3="0.265149"
                                 z3="-0.030236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.703828"
                                 y3="1.345923"
                                 z3="-0.064722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.044037"
                                 y3="0.491826"
                                 z3="0.002173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.263755"
                                 y3="-1.08448"
                                 z3="-0.003192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.582672"
                                 y3="-0.248241"
                                 z3="-0.046331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.09324"
                                 y3="1.105673"
                                 z3="-0.073223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.698695"
                                 y3="-0.260598"
                                 z3="0.006444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.643559"
                                 y3="-1.315999"
                                 z3="-0.011568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.211324"
                                 y3="-0.500724"
                                 z3="0.026488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.025484"
                                 y3="-0.46117"
                                 z3="-0.05643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.363755"
                                 y3="2.387036"
                                 z3="-0.085756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.096126"
                                 y3="1.164927"
                                 z3="0.880095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.107527"
                                 y3="1.135007"
                                 z3="-0.897146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.799427"
                                 y3="1.594506"
                                 z3="-0.046216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.452098"
                                 y3="-1.905784"
                                 z3="0.023149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.025163"
                                 y3="-2.340924"
                                 z3="0.008843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.234156"
                                 y3="-1.14608"
                                 z3="-0.861597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.222163"
                                 y3="-1.116108"
                                 z3="0.935799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.899472"
                                 y3="1.849735"
                                 z3="-0.109527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.429095"
                                 y3="-1.820186"
                                 z3="-0.037821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H10INO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.0157699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10INO4/c11-4-3-9(14)12-6-1-2-7(10(15)16)8(13)5-6/h1-2,5,12-13,15H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,9,15,8,7,11,12,13,16,1,6,2,3,4,5/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:26IOO1OO1NC3C3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s6;s7;;s7;;s2s8s11;s3s6s9;s10s11;s1s9;s4s5s11;s8;s9;s9;s6;s10;s14;s15;s15;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 10.211224 0.000000 4.984626 6.690585 0.000000 11.819009 4.254645 7.064725 0.000000 12.035213 2.596310 7.778094 2.316168 0.000000 5.554589 4.803238 2.354503 6.478076 6.481181 0.000000 6.943148 3.691168 3.005667 5.077073 5.103459 1.419692 0.000000 7.886022 2.389707 4.394480 4.872592 4.274248 2.414773 1.414831 0.000000 3.101672 7.186959 2.463969 8.780136 8.934416 2.456222 3.842289 4.824540 0.000000 7.592815 4.231858 2.921384 4.230160 4.885118 2.499787 1.430150 2.470691 4.587139 0.000000 9.762482 2.468647 5.361232 2.408562 2.420594 4.256590 2.838116 2.464093 6.668083 2.465468 0.000000 9.253093 1.377871 5.401125 3.722515 2.865280 3.719168 2.450855 1.410056 6.168360 2.854591 1.439914 0.000000 4.524446 6.148626 1.263746 7.295376 7.625506 1.399199 2.545278 3.763395 1.541462 3.074896 5.281645 4.983541 0.000000 8.990159 3.742159 4.273225 2.831043 3.712103 3.754766 2.435321 2.823429 5.968012 1.399117 1.422410 2.463841 4.468709 0.000000 2.214514 8.583945 2.781126 9.731932 10.149639 3.783042 5.061349 6.197375 1.532418 5.506192 7.798425 7.479780 2.524157 6.903300 0.000000 11.218548 2.869851 6.734614 1.388537 1.280225 5.713577 4.295987 3.781409 8.125811 3.813391 1.458474 2.487739 6.727463 2.531070 9.237265 0.000000 7.723376 2.581146 4.921713 5.831486 4.910497 2.653607 2.198419 1.095448 4.798769 3.473937 3.445263 2.152479 4.049329 3.918657 6.279591 4.639116 0.000000 3.220596 7.176859 3.177765 9.073191 9.063775 2.725151 4.092840 4.895406 1.107487 4.984836 6.889242 6.262633 2.179037 6.316173 2.178694 8.335576 4.724082 0.000000 3.220935 7.167884 3.182414 9.070355 9.057268 2.719177 4.087786 4.887387 1.107469 4.983310 6.884477 6.255335 2.179219 6.314005 2.178781 8.330693 4.713628 1.777530 0.000000 5.440888 4.775184 3.224728 7.092758 6.781253 1.023962 2.073222 2.515636 2.501304 3.381648 4.753790 3.923333 2.062248 4.508480 4.004537 6.177014 2.304131 2.513447 2.502508 0.000000 7.138939 5.321200 2.206054 4.888783 5.852688 2.745572 2.185201 3.452171 4.318680 1.089807 3.458628 3.944224 2.784620 2.177344 4.962302 4.705527 4.371015 4.841752 4.843089 3.751285 0.000000 9.623460 4.627259 4.721282 2.472800 4.023503 4.655660 3.432599 3.917164 6.697739 2.163643 2.166375 3.448246 5.161646 1.093850 7.466820 2.745727 5.012267 7.107760 7.107235 5.487999 2.515228 0.000000 2.721505 8.860140 2.784992 9.726166 10.283372 4.123472 5.285752 6.488818 2.201185 5.564862 7.910347 7.706015 2.822435 6.932127 1.098044 9.319782 6.664941 3.109559 2.544388 4.469119 4.922195 7.408309 0.000000 2.721605 8.867166 2.779143 9.728361 10.288758 4.127170 5.289342 6.494615 2.201157 5.565789 7.914116 7.711651 2.821966 6.933657 1.098026 9.323757 6.672186 2.544441 3.109601 4.475143 4.920370 7.408317 1.797686 0.000000 11.117439 1.021644 7.345065 3.677492 1.688331 5.632282 4.403779 3.235425 8.059512 4.673260 2.477793 1.953822 6.928403 3.888523 9.410089 2.314947 3.576389 8.085660 8.077327 5.704963 5.749581 4.592240 9.641768 9.648480 0.000000 12.800614 4.725056 8.059400 0.994686 2.365613 7.422185 6.010992 5.687980 9.751268 5.217585 3.251646 4.437323 8.276185 3.819055 10.722110 1.953816 6.584883 10.024136 10.020916 7.994481 5.882132 3.443849 10.716247 10.718814 3.976583 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6662588 0.0752858 0.0720975</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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6670 NPrTT= 34021 LenC2= 5884 LenP2D= 19549.</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= 181 RedAO= T EigKep= 3.98D-04 NBF= 181</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181</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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26.</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">-752.939294735698</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.858163757529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.081130978169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.154512396456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.296348638927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.165540873421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011028476964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.259701261349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094160387928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.263959409196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004258147847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.264529003669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000569594473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.264591475620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062471950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.264604332977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012857357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.264605637048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001304071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.264605741628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.264605752181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.264605752893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.264605753003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.264605752998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.264605753034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-753.264605753</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.425173651857e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.756021310005e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.260611640779e+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=138788406.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      119057 IEndB=      119057 NGot=   939524096 MDV=   803749884</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   803749884 LenY=   803716682</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=  16471 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">-1.15505470e-01 2.60442347e-01 -8.18862655e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012032466 0.004738517 0.000018734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036745035 0.023339238 -0.000877099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001128466 -0.075549839 0.001726153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003290865 -0.028014705 0.000603137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044705148 0.057268511 -0.001706924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004017750 -0.005519040 0.000157771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013517128 0.006897388 -0.000028160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001560372 -0.006205945 0.000126305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001905136 0.014477963 -0.000260586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013419819 -0.015196491 0.000471330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003807662 -0.004540613 0.000164023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006236669 -0.002313242 0.000094403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011386117 0.078698269 -0.001930971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010495015 -0.006938820 0.000057306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002103144 -0.017203953 0.000344064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030689166 -0.033511097 0.001015545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001377351 0.004478242 -0.000080294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000901677 -0.003098176 -0.002562730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000976047 -0.002989482 0.002667250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001867617 -0.003066493 0.000089070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003138692 0.004707641 -0.000135051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000911664 0.001708604 -0.000039923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000760581 0.003352318 0.000807251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000790936 0.003334368 -0.000946891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019129578 -0.003398447 0.000270550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005967055 0.004545283 -0.000044264</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078698269</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017646444</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">-753.278328758646</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278375985522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047226876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278375156404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000829118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278376345543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001189139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278376394292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278376420295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278376420931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278376420953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278376420958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-753.278376421</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.418891585508e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.733712949486e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.249699267883e+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=138788406.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      119057 IEndB=      119057 NGot=   939524096 MDV=   803749884</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   803749884 LenY=   803716682</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=  16471 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="181">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="181">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="181">-18.828549 -18.792703 -18.785915 -18.768142 -14.071250 -10.056590 -10.036439 -9.995676 -9.986082 -9.959023 -9.944510 -9.939709 -9.932016 -9.926301 -9.916975 -1.036134 -0.983609 -0.981719 -0.947691 -0.892660 -0.797674 -0.751185 -0.722210 -0.696025 -0.663019 -0.629414 -0.590510 -0.586803 -0.569768 -0.541962 -0.519525 -0.495351 -0.472696 -0.456909 -0.450152 -0.443355 -0.424956 -0.420276 -0.405971 -0.399542 -0.396361 -0.375849 -0.370249 -0.369425 -0.356899 -0.350100 -0.346582 -0.321833 -0.319628 -0.315172 -0.292013 -0.285642 -0.254922 -0.241551 -0.234354 -0.228474 -0.227860 -0.216161 -0.104849 -0.079081 -0.055638 -0.047352 0.000852 0.015197 0.025690 0.032922 0.035696 0.041371 0.072774 0.100171 0.100353 0.101797 0.109913 0.128507 0.136797 0.143557 0.150301 0.155741 0.158198 0.166675 0.175422 0.181119 0.191286 0.210024 0.217247 0.232377 0.236584 0.249562 0.255746 0.262388 0.266230 0.273805 0.283944 0.289198 0.307817 0.309385 0.329072 0.336879 0.338988 0.346356 0.360340 0.368417 0.368833 0.379488 0.394976 0.398957 0.403684 0.411806 0.415102 0.418589 0.431329 0.446817 0.467170 0.487837 0.497353 0.497857 0.522767 0.531139 0.557089 0.585581 0.596068 0.608173 0.623208 0.637742 0.659910 0.670815 0.695380 0.715790 0.719587 0.745947 0.752617 0.764928 0.766003 0.769781 0.773866 0.806289 0.824773 0.836633 0.852612 0.903428 0.931484 0.939390 0.948362 0.960339 0.967964 0.979294 0.998599 1.012091 1.036413 1.046628 1.065950 1.084975 1.094834 1.127676 1.156674 1.178378 1.271531 1.306901 1.349223 1.405817 1.447055 1.564550 1.676839 1.702915 1.745625 12.508685 22.236272 22.399731 22.469365 22.516967 22.539732 22.561924 22.617047 22.645923 22.702711 22.758372 31.473417 41.444358 41.522770 41.523939 41.531239</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="181">29.116021 29.115984 29.117477 29.117158 22.044455 15.956856 15.958075 15.956145 15.957274 15.958796 15.955722 15.952878 15.954376 15.953108 15.954009 2.486454 2.539701 2.471545 2.857754 2.104091 1.619796 1.424058 1.629397 1.726342 1.244556 1.381147 1.623205 1.534322 1.424608 1.756395 1.565619 1.567682 1.586125 0.949559 1.751798 2.052554 1.712556 1.425849 1.462603 1.263998 1.669686 1.603474 1.809257 1.385292 1.841605 2.084920 1.278951 1.010885 1.681720 2.009766 2.402677 1.549697 2.535032 1.220725 0.557676 1.734807 1.654629 1.683730 1.967961 1.199463 2.079883 1.686182 1.983787 0.892151 1.587229 0.249190 0.488131 0.713994 1.827614 1.981644 1.715034 1.224906 1.132584 2.063001 1.922554 1.697421 1.145784 1.315159 1.664429 1.639710 1.546996 2.100464 1.370829 1.818641 1.660614 1.619607 1.206327 1.197596 1.564782 1.508332 1.337577 1.741632 2.115707 1.212960 1.652574 1.316924 1.786158 2.064376 1.315582 2.372599 2.102791 1.502480 2.316520 2.237446 1.956585 2.141479 2.286785 1.999070 1.476340 1.963484 2.210582 1.409965 2.308193 3.278210 1.561325 2.437963 2.387557 2.484999 2.170020 2.617032 2.646085 2.687130 2.190720 2.639906 2.484377 2.729057 2.284187 2.642422 1.938148 2.360016 1.205821 1.459932 2.572571 2.596275 2.604260 2.696481 2.867236 2.750704 2.424815 2.715903 2.753172 2.900680 2.592836 2.958413 2.866953 2.938035 2.889375 2.667788 2.834724 2.476667 2.954509 2.680022 2.720404 2.870390 2.901334 2.972901 2.711110 2.772444 2.974660 3.569932 3.222771 4.879340 5.033111 5.189515 5.090336 2.770266 57.408340 57.400671 57.404250 57.393961 57.405396 57.404207 57.379459 57.395198 57.398384 57.383037 80.072074 105.853284 105.842739 105.844035 105.845621</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.418891585508D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1406.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-22T17:51:36.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">I O O O O N C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.063607 -0.418829 -0.203790 -0.432127 -0.301691 -0.482910 0.554691 -0.615650 -0.492219 -0.356731 0.081159 0.203325 0.234400 -0.317549 -0.768775 0.162068 0.260582 0.264615 0.264404 0.316556 0.309870 0.273261 0.306083 0.306254 0.399590 0.389805</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="53">-10.05659 -10.03644 -9.99568 -9.98608 -9.95902 -9.94451 -9.93971 -9.93202 -9.92630 -9.91698 -1.03613 -0.98361 -0.98172 -0.94769 -0.89266 -0.79767 -0.75119 -0.72221 -0.69603 -0.66302 -0.62941 -0.59051 -0.58680 -0.56977 -0.54196 -0.51953 -0.49535 -0.47270 -0.45691 -0.45015 -0.44335 -0.42496 -0.42028 -0.40597 -0.39954 -0.39636 -0.37585 -0.37025 -0.36942 -0.35690 -0.35010 -0.34658 -0.32183 -0.31963 -0.31517 -0.29201 -0.28564 -0.25492 -0.24155 -0.23435 -0.22847 -0.22786 -0.21616</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.10485 -0.07908 -0.05564 -0.04735 0.00085 0.01520 0.02569 0.03292 0.03570 0.04137 0.07277 0.10017 0.10035 0.10180 0.10991 0.12851 0.13680 0.14356 0.15030 0.15574 0.15820 0.16667 0.17542 0.18112 0.19129 0.21002 0.21725 0.23238 0.23658 0.24956 0.25575 0.26239 0.26623 0.27381 0.28394 0.28920 0.30782 0.30939 0.32907 0.33688 0.33899 0.34636 0.36034 0.36842 0.36883 0.37949 0.39498 0.39896 0.40368 0.41181 0.41510 0.41859 0.43133 0.44682 0.46717 0.48784 0.49735 0.49786 0.52277 0.53114 0.55709 0.58558 0.59607 0.60817 0.62321 0.63774 0.65991 0.67082 0.69538 0.71579 0.71959 0.74595 0.75262 0.76493 0.76600 0.76978 0.77387 0.80629 0.82477 0.83663 0.85261 0.90343 0.93148 0.93939 0.94836 0.96034 0.96796 0.97929 0.99860 1.01209 1.03641 1.04663 1.06595 1.08497 1.09483 1.12768 1.15667 1.17838 1.27153 1.30690 1.34922 1.40582 1.44706 1.56455 1.67684 1.70292 1.74563 12.50869 22.23627 22.39973 22.46937 22.51697 22.53973 22.56192 22.61705 22.64592 22.70271 22.75837 31.47342 41.44436 41.52277 41.52394 41.53124</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="181">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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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">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="181">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="181">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="181">1.03618 0.95439 0.79521 0.97458 1.06222 0.46106 0.72528 0.85942 0.02414 0.03131 0.03758 1.13229 0.85944 0.94717 0.89868 1.05815 1.13907 1.26304 0.23187 0.37310 0.50582 1.13252 0.85918 0.97438 0.86499 1.32664 1.03627 1.01376 0.44111 0.21100 0.38131 1.13234 0.85940 0.95274 0.88979 1.07429 1.10438 1.27371 0.28839 0.33597 0.51087 1.13249 0.85924 0.96424 0.88148 1.18279 1.13233 1.07038 0.36531 0.32764 0.41855 1.15915 0.83109 0.82434 0.75530 0.97010 0.98888 1.16014 0.10723 0.17568 0.48163 1.17444 0.81407 0.77146 0.30037 0.81567 0.95802 0.78168 -0.10786 -0.25682 0.19525 1.17424 0.81410 0.74030 0.56997 0.90177 0.92678 0.83171 0.19803 0.16894 0.27030 1.17425 0.81416 0.72386 0.65709 0.84498 0.90010 0.94081 0.07239 0.16914 0.19555 1.17431 0.81409 0.74708 0.56008 0.93859 0.91431 0.78699 0.07755 0.11277 0.24061 1.17420 0.81402 0.74334 0.44035 0.88171 0.90842 0.86693 -0.04668 -0.16451 0.27437 1.17447 0.81388 0.77554 0.33409 0.90266 0.84480 0.77399 0.00588 -0.00028 0.18080 1.17457 0.81411 0.79194 0.26135 0.88359 0.85652 0.72781 0.07644 0.03505 0.15902 1.17441 0.81396 0.75431 0.58716 0.92709 0.94884 0.72612 0.01766 0.14162 0.22119 1.17443 0.81422 0.72435 0.82157 0.74020 0.87084 0.97947 0.12551 0.16001 0.32865 1.17462 0.81386 0.80377 0.21946 0.92734 0.78421 0.73505 0.13431 0.06432 0.17423 0.50969 0.23699 0.50566 0.22979 0.50574 0.23045 0.49603 0.18062 0.50484 0.18341 0.51103 0.21745 0.50788 0.18608 0.50784 0.18569 0.44473 0.16484 0.46990 0.13802</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">I O O O O N C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.038628 -0.408626 -0.241159 -0.421868 -0.334446 -0.453556 0.553712 -0.596141 -0.492319 -0.366377 0.107843 0.194172 0.219599 -0.312353 -0.739249 0.168827 0.253324 0.264549 0.263811 0.323347 0.311747 0.271522 0.306042 0.306470 0.390429 0.392072</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">-2.32776065e-01 1.69947550e-01 -5.72998450e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5917 0.4320 -0.0146</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7327</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.3554 -108.8602 -109.5283</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">16.9706 -0.4429 0.1555</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.4407 3.0544 2.3863 16.9706 -0.4429 0.1555</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-514.2413 -28.5578 6.8356 -112.7094 -58.5876 2.1349 -112.2415 -9.3561 2.2664 -0.8859</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12130.1205 -866.8834 -142.4995 213.3405 -46.2258 -129.3277 8.0774 -37.9133 7.4349 -2007.6876 -1978.3308 -169.9573 6.3042 -14.0983 -77.3258</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">-753.2783764</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.024E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.506E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.0450614,2.2708851,1.7741763,12.6171912,-0.3293206,0.1156451</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H10I1N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2327761 0.1699475 -0.00573</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="7.14440698"
                        y3="0.57966262"
                        z3="0.02120866">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003268 -0.000002736 0.000000064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000012208 -0.000047717 0.000003618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016572 0.000074959 0.000003140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006670 0.000040664 -0.000023992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000093877 0.000148734 -0.000026978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000049775 0.000065334 -0.000014865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012203 0.000042988 0.000002432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000036462 -0.000094375 0.000005771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005830 -0.000019697 -0.000017562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008405 -0.000012675 0.000001259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000087565 -0.000056749 -0.000018176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000041810 0.000101612 -0.000002764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000052958 -0.000137495 0.000016901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000014512 0.000013058 -0.000007931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000026534 0.000066750 -0.000001216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000039800 -0.000183356 0.000078257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007331 0.000021168 0.000001040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003905 -0.000005983 0.000010274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000131 0.000006929 0.000005253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007722 -0.000014158 -0.000001165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000018277 0.000002530 -0.000000639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009483 0.000000383 -0.000000790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000011054 -0.000012682 -0.000000772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000016306 -0.000012370 -0.000003185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010451 0.000020868 -0.000005840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000030181 -0.000005984 -0.000002138</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.93758006"
                        y3="2.19399562"
                        z3="-0.10747866"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.62444919"
                        y3="-1.52183179"
                        z3="0.03529779"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.43498654"
                        y3="-1.78765054"
                        z3="-0.02830655"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.88991744"
                        y3="0.48261236"
                        z3="-0.0881438"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.59001955"
                        y3="0.5924233"
                        z3="-0.02440277"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.20857727"
                        y3="0.26514918"
                        z3="-0.03023564"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.70382843"
                        y3="1.34592327"
                        z3="-0.06472168"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.0440372"
                        y3="0.49182586"
                        z3="0.00217253"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.26375516"
                        y3="-1.08448026"
                        z3="-0.00319241"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.58267242"
                        y3="-0.2482413"
                        z3="-0.04633075"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.09324002"
                        y3="1.10567314"
                        z3="-0.07322256"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.69869487"
                        y3="-0.26059833"
                        z3="0.00644373"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.64355879"
                        y3="-1.31599921"
                        z3="-0.01156758"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.21132438"
                        y3="-0.50072432"
                        z3="0.02648814"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.02548405"
                        y3="-0.46117"
                        z3="-0.05642998"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.36375464"
                        y3="2.38703552"
                        z3="-0.08575643"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.09612608"
                        y3="1.16492708"
                        z3="0.88009509"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.10752683"
                        y3="1.13500655"
                        z3="-0.89714642"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.79942719"
                        y3="1.59450611"
                        z3="-0.04621585"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.45209812"
                        y3="-1.90578367"
                        z3="0.02314924"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.02516297"
                        y3="-2.34092358"
                        z3="0.00884338"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.23415642"
                        y3="-1.14607952"
                        z3="-0.86159725"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.22216349"
                        y3="-1.11610762"
                        z3="0.9357991"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.89947214"
                        y3="1.84973486"
                        z3="-0.10952706"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.42909491"
                        y3="-1.82018631"
                        z3="-0.03782128"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.0157699999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10INO4/c11-4-3-9(14)12-6-1-2-7(10(15)16)8(13)5-6/h1-2,5,12-13,15H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,9,15,8,7,11,12,13,16,1,6,2,3,4,5/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:26IOO1OO1NC3C3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s6;s7;;s7;;s2s8s11;s3s6s9;s10s11;s1s9;s4s5s11;s8;s9;s9;s6;s10;s14;s15;s15;s2;s4;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245193</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H10INO4)]</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="7.14441"
                        y3="0.57966"
                        z3="0.02121"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.93758"
                        y3="2.1940"
                        z3="-0.10748"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.62445"
                        y3="-1.52183"
                        z3="0.0353"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.43499"
                        y3="-1.78765"
                        z3="-0.02831"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.88992"
                        y3="0.48261"
                        z3="-0.08814"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.59002"
                        y3="0.59242"
                        z3="-0.0244"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.20858"
                        y3="0.26515"
                        z3="-0.03024"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.70383"
                        y3="1.34592"
                        z3="-0.06472"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.04404"
                        y3="0.49183"
                        z3="0.00217"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.26376"
                        y3="-1.08448"
                        z3="-0.00319"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.58267"
                        y3="-0.24824"
                        z3="-0.04633"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.09324"
                        y3="1.10567"
                        z3="-0.07322"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6987"
                        y3="-0.2606"
                        z3="0.00644"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.64356"
                        y3="-1.3160"
                        z3="-0.01157"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.21132"
                        y3="-0.50072"
                        z3="0.02649"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.02548"
                        y3="-0.46117"
                        z3="-0.05643"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.36376"
                        y3="2.38704"
                        z3="-0.08576"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.09613"
                        y3="1.16493"
                        z3="0.8801"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.10753"
                        y3="1.13501"
                        z3="-0.89715"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.79943"
                        y3="1.59451"
                        z3="-0.04622"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.4521"
                        y3="-1.90578"
                        z3="0.02315"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.02516"
                        y3="-2.34092"
                        z3="0.00884"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.23416"
                        y3="-1.14608"
                        z3="-0.8616"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.22216"
                        y3="-1.11611"
                        z3="0.9358"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.89947"
                        y3="1.84974"
                        z3="-0.10953"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.4291"
                        y3="-1.82019"
                        z3="-0.03782"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C10H10INO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.0157699999999</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/C10H10INO4/c11-4-3-9(14)12-6-1-2-7(10(15)16)8(13)5-6/h1-2,5,12-13,15H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,9,15,8,7,11,12,13,16,1,6,2,3,4,5/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:26IOO1OO1NC3C3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s6;s7;;s7;;s2s8s11;s3s6s9;s10s11;s1s9;s4s5s11;s8;s9;s9;s6;s10;s14;s15;s15;s2;s4;/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-9446.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=000245193-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000245193</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="26">5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000218 0.000059 0.016665 0.006132</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.411006e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">988.8461465861</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">181</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">419</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">181</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="7.144407"
                                 y3="0.579663"
                                 z3="0.021209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.93758"
                                 y3="2.193996"
                                 z3="-0.107479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.624449"
                                 y3="-1.521832"
                                 z3="0.035298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.434987"
                                 y3="-1.787651"
                                 z3="-0.028307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.889917"
                                 y3="0.482612"
                                 z3="-0.088144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.59002"
                                 y3="0.592423"
                                 z3="-0.024403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.208577"
                                 y3="0.265149"
                                 z3="-0.030236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.703828"
                                 y3="1.345923"
                                 z3="-0.064722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.044037"
                                 y3="0.491826"
                                 z3="0.002173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.263755"
                                 y3="-1.08448"
                                 z3="-0.003192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.582672"
                                 y3="-0.248241"
                                 z3="-0.046331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.09324"
                                 y3="1.105673"
                                 z3="-0.073223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.698695"
                                 y3="-0.260598"
                                 z3="0.006444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.643559"
                                 y3="-1.315999"
                                 z3="-0.011568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.211324"
                                 y3="-0.500724"
                                 z3="0.026488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.025484"
                                 y3="-0.46117"
                                 z3="-0.05643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.363755"
                                 y3="2.387036"
                                 z3="-0.085756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.096126"
                                 y3="1.164927"
                                 z3="0.880095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.107527"
                                 y3="1.135007"
                                 z3="-0.897146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.799427"
                                 y3="1.594506"
                                 z3="-0.046216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.452098"
                                 y3="-1.905784"
                                 z3="0.023149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.025163"
                                 y3="-2.340924"
                                 z3="0.008843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.234156"
                                 y3="-1.14608"
                                 z3="-0.861597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.222163"
                                 y3="-1.116108"
                                 z3="0.935799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.899472"
                                 y3="1.849735"
                                 z3="-0.109527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.429095"
                                 y3="-1.820186"
                                 z3="-0.037821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H10INO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.0157699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10INO4/c11-4-3-9(14)12-6-1-2-7(10(15)16)8(13)5-6/h1-2,5,12-13,15H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,9,15,8,7,11,12,13,16,1,6,2,3,4,5/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:26IOO1OO1NC3C3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s6;s7;;s7;;s2s8s11;s3s6s9;s10s11;s1s9;s4s5s11;s8;s9;s9;s6;s10;s14;s15;s15;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 10.211224 0.000000 4.984626 6.690585 0.000000 11.819010 4.254646 7.064725 0.000000 12.035212 2.596311 7.778093 2.316168 0.000000 5.554589 4.803238 2.354502 6.478077 6.481181 0.000000 6.943148 3.691168 3.005667 5.077074 5.103458 1.419693 0.000000 7.886021 2.389708 4.394480 4.872593 4.274248 2.414773 1.414830 0.000000 3.101672 7.186959 2.463970 8.780136 8.934415 2.456222 3.842289 4.824539 0.000000 7.592814 4.231858 2.921383 4.230160 4.885117 2.499787 1.430149 2.470690 4.587139 0.000000 9.762482 2.468647 5.361232 2.408564 2.420594 4.256590 2.838115 2.464093 6.668082 2.465468 0.000000 9.253093 1.377872 5.401125 3.722515 2.865280 3.719168 2.450855 1.410056 6.168360 2.854591 1.439913 0.000000 4.524446 6.148626 1.263747 7.295376 7.625506 1.399199 2.545279 3.763394 1.541462 3.074896 5.281645 4.983541 0.000000 8.990159 3.742159 4.273225 2.831043 3.712103 3.754767 2.435320 2.823428 5.968012 1.399118 1.422410 2.463840 4.468710 0.000000 2.214514 8.583944 2.781126 9.731932 10.149638 3.783041 5.061349 6.197374 1.532418 5.506191 7.798424 7.479780 2.524157 6.903299 0.000000 11.218548 2.869851 6.734614 1.388537 1.280224 5.713578 4.295986 3.781409 8.125811 3.813391 1.458474 2.487739 6.727464 2.531069 9.237265 0.000000 7.723376 2.581145 4.921714 5.831487 4.910497 2.653608 2.198420 1.095449 4.798769 3.473937 3.445262 2.152479 4.049329 3.918657 6.279591 4.639116 0.000000 3.220596 7.176859 3.177765 9.073191 9.063775 2.725150 4.092840 4.895406 1.107486 4.984836 6.889242 6.262633 2.179037 6.316173 2.178693 8.335576 4.724083 0.000000 3.220935 7.167884 3.182415 9.070356 9.057268 2.719176 4.087786 4.887387 1.107469 4.983310 6.884477 6.255335 2.179219 6.314006 2.178780 8.330693 4.713628 1.777529 0.000000 5.440888 4.775183 3.224728 7.092759 6.781253 1.023962 2.073222 2.515635 2.501303 3.381647 4.753789 3.923333 2.062248 4.508480 4.004537 6.177014 2.304132 2.513447 2.502508 0.000000 7.138939 5.321201 2.206054 4.888783 5.852687 2.745572 2.185201 3.452171 4.318680 1.089807 3.458628 3.944224 2.784621 2.177345 4.962302 4.705527 4.371016 4.841752 4.843089 3.751285 0.000000 9.623461 4.627260 4.721282 2.472801 4.023503 4.655661 3.432599 3.917165 6.697739 2.163644 2.166375 3.448246 5.161647 1.093851 7.466819 2.745728 5.012268 7.107760 7.107236 5.487999 2.515228 0.000000 2.721506 8.860139 2.784992 9.726166 10.283371 4.123471 5.285752 6.488817 2.201186 5.564861 7.910346 7.706014 2.822434 6.932127 1.098044 9.319782 6.664942 3.109559 2.544389 4.469119 4.922195 7.408308 0.000000 2.721605 8.867165 2.779142 9.728361 10.288757 4.127170 5.289342 6.494614 2.201157 5.565788 7.914115 7.711651 2.821965 6.933657 1.098026 9.323757 6.672186 2.544442 3.109601 4.475143 4.920370 7.408317 1.797686 0.000000 11.117438 1.021644 7.345065 3.677492 1.688332 5.632282 4.403779 3.235425 8.059512 4.673260 2.477793 1.953822 6.928403 3.888523 9.410088 2.314947 3.576388 8.085660 8.077327 5.704963 5.749581 4.592240 9.641767 9.648479 0.000000 12.800614 4.725056 8.059400 0.994686 2.365613 7.422186 6.010992 5.687980 9.751268 5.217586 3.251647 4.437323 8.276185 3.819054 10.722109 1.953815 6.584883 10.024136 10.020916 7.994481 5.882132 3.443849 10.716247 10.718813 3.976583 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H10INO4</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="5.140475"
                                 y3="0.175298"
                                 z3="-0.001357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.853235"
                                 y3="2.271685"
                                 z3="-0.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.525226"
                                 y3="-1.70777"
                                 z3="0.003855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.539119"
                                 y3="-1.634694"
                                 z3="-0.002087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.885153"
                                 y3="0.655479"
                                 z3="-0.003971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.407101"
                                 y3="0.454277"
                                 z3="0.003658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.802647"
                                 y3="0.193555"
                                 z3="0.002583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.662438"
                                 y3="1.317167"
                                 z3="0.00199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.039406"
                                 y3="0.236042"
                                 z3="0.005613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.338906"
                                 y3="-1.132248"
                                 z3="0.001905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.615338"
                                 y3="-0.185473"
                                 z3="-0.000394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.061793"
                                 y3="1.143789"
                                 z3="0.000382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.659617"
                                 y3="-0.451189"
                                 z3="0.004234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.728245"
                                 y3="-1.297369"
                                 z3="0.000542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.157926"
                                 y3="-0.811395"
                                 z3="-0.00418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.066733"
                                 y3="-0.328981"
                                 z3="-0.002468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.273024"
                                 y3="2.341064"
                                 z3="0.002561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.130648"
                                 y3="0.884526"
                                 z3="0.898736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.126537"
                                 y3="0.896954"
                                 z3="-0.878746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.150076"
                                 y3="1.445456"
                                 z3="0.003708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.663061"
                                 y3="-1.987183"
                                 z3="0.002286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.158369"
                                 y3="-2.303104"
                                 z3="0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.142766"
                                 y3="-1.435506"
                                 z3="-0.907483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.146448"
                                 y3="-1.448339"
                                 z3="0.890154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.830511"
                                 y3="1.973882"
                                 z3="-0.001913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.533688"
                                 y3="-1.6195"
                                 z3="-0.003364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H10INO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.0157699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10INO4/c11-4-3-9(14)12-6-1-2-7(10(15)16)8(13)5-6/h1-2,5,12-13,15H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,9,15,8,7,11,12,13,16,1,6,2,3,4,5/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:26IOO1OO1NC3C3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s6;s7;;s7;;s2s8s11;s3s6s9;s10s11;s1s9;s4s5s11;s8;s9;s9;s6;s10;s14;s15;s15;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6662587 0.0752858 0.0720975</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= 6670 NPrTT= 34021 LenC2= 5884 LenP2D= 19549.</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= 181 RedAO= T EigKep= 3.98D-04 NBF= 181</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181</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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26.</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">-752.951358917411</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.782502339618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.168856577793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.147929565766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.365427226148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.157733357133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009803791367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.269500238412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111766881279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.277292956200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007792717788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278284296882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000991340681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278360149465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075852584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278383471380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023321915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278386614575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003143195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278386740423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278386756511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278386758131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278386758401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278386758415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-753.278386758408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-753.278386758</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.418892542737e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.733713335451e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.249699547833e+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=138788702.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      119353 IEndB=      119353 NGot=   939524096 MDV=   803749588</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   803749588 LenY=   803716386</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=  16471 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523651 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=138677337.</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= 16471 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 8.81D-15 1.23D-09 XBig12= 6.71D+02 1.66D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 8.81D-15 1.23D-09 XBig12= 1.76D+02 1.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 8.81D-15 1.23D-09 XBig12= 7.80D-01 1.31D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 8.81D-15 1.23D-09 XBig12= 6.29D-04 2.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 8.81D-15 1.23D-09 XBig12= 1.49D-07 4.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 8.81D-15 1.23D-09 XBig12= 1.13D-11 4.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.81D-15 1.23D-09 XBig12= 1.86D-15 3.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 396 with 81 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 166.51 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">294.107 7.620 141.942 0.160 0.034 63.467</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">485.388 -2.426 333.032 0.404 0.036 95.693</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">PT1265.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-22T17:57:07.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.82855 -18.79270 -18.78592 -18.76813 -14.07125 -10.05659 -10.03643 -9.99567 -9.98608 -9.95902 -9.94451 -9.93971 -9.93201 -9.92630 -9.91696 -1.03614 -0.98361 -0.98171 -0.94769 -0.89266 -0.79768 -0.75118 -0.72221 -0.69602 -0.66302 -0.62941 -0.59051 -0.58680 -0.56977 -0.54196 -0.51953 -0.49535 -0.47269 -0.45690 -0.45015 -0.44335 -0.42495 -0.42028 -0.40597 -0.39954 -0.39636 -0.37585 -0.37024 -0.36942 -0.35690 -0.35010 -0.34658 -0.32183 -0.31962 -0.31517 -0.29202 -0.28564 -0.25492 -0.24155 -0.23435 -0.22847 -0.22786 -0.21616</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.10485 -0.07908 -0.05563 -0.04735 0.00085 0.01519 0.02569 0.03293 0.03570 0.04136 0.07278 0.10017 0.10035 0.10180 0.10991 0.12851 0.13680 0.14357 0.15031 0.15574 0.15820 0.16670 0.17543 0.18113 0.19129 0.21003 0.21726 0.23238 0.23663 0.24957 0.25575 0.26239 0.26624 0.27383 0.28395 0.28923 0.30781 0.30941 0.32907 0.33691 0.33901 0.34636 0.36032 0.36840 0.36883 0.37950 0.39497 0.39897 0.40369 0.41181 0.41510 0.41861 0.43133 0.44682 0.46717 0.48785 0.49735 0.49786 0.52277 0.53115 0.55709 0.58558 0.59607 0.60817 0.62320 0.63774 0.65991 0.67081 0.69537 0.71579 0.71959 0.74593 0.75261 0.76490 0.76600 0.76979 0.77385 0.80630 0.82477 0.83664 0.85262 0.90344 0.93148 0.93939 0.94838 0.96035 0.96799 0.97929 0.99861 1.01210 1.03642 1.04663 1.06598 1.08498 1.09485 1.12769 1.15668 1.17840 1.27155 1.30692 1.34922 1.40582 1.44705 1.56454 1.67684 1.70291 1.74561 12.50872 22.23628 22.39973 22.46937 22.51697 22.53974 22.56193 22.61706 22.64593 22.70272 22.75838 31.47342 41.44436 41.52277 41.52395 41.53124</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">I O O O O N C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">0.038639 -0.408617 -0.241220 -0.421863 -0.334434 -0.453713 0.553945 -0.596158 -0.492303 -0.366487 0.107878 0.194150 0.219709 -0.312409 -0.739237 0.168809 0.253329 0.264540 0.263804 0.323374 0.311735 0.271519 0.306038 0.306465 0.390433 0.392072</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">I O O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.038639 -0.018184 -0.241220 -0.029791 -0.334434 -0.130339 0.553945 -0.342828 0.036042 -0.054752 0.107878 0.194150 0.219709 -0.040890 -0.126734 0.168809</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">-2.24390220e-01 1.80920284e-01 4.23590703e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.94106700e+02 7.62007945e+00 1.41942387e+02 1.60185632e-01 3.42879663e-02 6.34666759e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-40.4264 -5.3152 -1.5301 -0.0004 -0.0003 0.0004 2.6969 20.8112 47.8834</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">-40.1383 20.7737 47.8813 56.8702 76.9606 111.3265 111.5964 137.2775 169.5729 236.5492 238.1075 278.8718 292.9494 318.5637 378.4535 438.4952 449.4684 502.6901 530.7935 559.4943 569.2617 571.6401 612.4248 618.7002 675.8964 687.4437 710.9991 723.3864 749.0215 753.0750 770.2686 851.3490 856.8689 874.9760 907.9767 936.3869 965.6572 996.8907 1024.6358 1069.6073 1116.7516 1122.4772 1150.3476 1175.3471 1196.8645 1212.5215 1239.1123 1274.5163 1307.2148 1310.4200 1319.0570 1366.6812 1403.8873 1445.0653 1448.0899 1450.8182 1495.3501 1497.9241 1583.1235 1586.9855 1626.9233 1659.6739 2988.7499 3013.7515 3043.5423 3086.1720 3147.5051 3168.8543 3172.4113 3209.9694 3513.6154 3531.5297</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">1.9801 8.7497 9.1250 8.0766 4.3388 12.7538 7.2911 5.8179 8.0591 5.5540 5.9631 8.7481 4.8236 6.6640 6.2551 9.9438 2.7780 6.4524 5.8512 2.7382 6.4721 1.2508 5.5057 2.4504 1.7821 2.5151 5.2264 4.9867 1.2863 3.1665 5.9313 1.2030 1.3776 1.6576 5.9726 1.4681 3.9943 1.3134 5.1230 3.7817 1.2260 1.7451 1.8414 1.5586 1.3842 1.5182 1.7404 1.1436 1.6144 2.5439 1.9587 4.0802 6.3910 1.1971 1.1245 2.2299 3.5093 2.0830 4.7236 4.7115 4.4741 5.1201 1.0596 1.0688 1.1010 1.0569 1.0922 1.0910 1.1105 1.0953 1.0763 1.0641</array>
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                        <array dataType="xsd:double" id="a1.34" size="3">0.000018085 -0.000072129 -0.000019052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000143964 -0.000119120 0.000002407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000089580 -0.000004736 -0.000021939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000060547 0.000171569 -0.000008214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000093364 -0.000144121 0.000020500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000005441 0.000031222 -0.000000997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000075270 0.000085792 0.000001682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000055843 -0.000217833 0.000074569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000066885 -0.000005358 -0.000000937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000024201 0.000004714 -0.000004310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000000996 0.000026614 0.000011067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000057146 0.000014074 0.000002062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000012877 0.000041532 0.000007413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000018604 -0.000001295 -0.000007468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000023513 -0.000041366 -0.000019172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000010642 -0.000036437 0.000013177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000007801 0.000045195 -0.000007533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000032886 0.000003532 -0.000002374</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.93758"
                        y3="2.193996"
                        z3="-0.107479"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.624449"
                        y3="-1.521832"
                        z3="0.035298"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.434987"
                        y3="-1.787651"
                        z3="-0.028307"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.889917"
                        y3="0.482612"
                        z3="-0.088144"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.59002"
                        y3="0.592423"
                        z3="-0.024403"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.208577"
                        y3="0.265149"
                        z3="-0.030236"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.703828"
                        y3="1.345923"
                        z3="-0.064722"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.044037"
                        y3="0.491826"
                        z3="0.002173"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.263755"
                        y3="-1.08448"
                        z3="-0.003192"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.582672"
                        y3="-0.248241"
                        z3="-0.046331"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.09324"
                        y3="1.105673"
                        z3="-0.073223"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.698695"
                        y3="-0.260598"
                        z3="0.006444"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.643559"
                        y3="-1.315999"
                        z3="-0.011568"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.211324"
                        y3="-0.500724"
                        z3="0.026488"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.025484"
                        y3="-0.46117"
                        z3="-0.05643"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.363755"
                        y3="2.387036"
                        z3="-0.085756"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.096126"
                        y3="1.164927"
                        z3="0.880095"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.107527"
                        y3="1.135007"
                        z3="-0.897146"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.799427"
                        y3="1.594506"
                        z3="-0.046216"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.452098"
                        y3="-1.905784"
                        z3="0.023149"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.025163"
                        y3="-2.340924"
                        z3="0.008843"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.234156"
                        y3="-1.14608"
                        z3="-0.861597"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.222163"
                        y3="-1.116108"
                        z3="0.935799"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.899472"
                        y3="1.849735"
                        z3="-0.109527"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.429095"
                        y3="-1.820186"
                        z3="-0.037821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.0157699999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10INO4/c11-4-3-9(14)12-6-1-2-7(10(15)16)8(13)5-6/h1-2,5,12-13,15H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,9,15,8,7,11,12,13,16,1,6,2,3,4,5/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:26IOO1OO1NC3C3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s6;s7;;s7;;s2s8s11;s3s6s9;s10s11;s1s9;s4s5s11;s8;s9;s9;s6;s10;s14;s15;s15;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
