<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223327</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-4.57975"
                        y3="1.6276"
                        z3="0.00025"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.63494"
                        y3="-1.79482"
                        z3="-0.00027"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.45392"
                        y3="0.28817"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.97869"
                        y3="0.5326"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.60615"
                        y3="-1.13433"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5934"
                        y3="-0.75644"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.59218"
                        y3="1.08912"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.79129"
                        y3="1.66281"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.83786"
                        y3="-1.7760"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.96617"
                        y3="-0.95841"
                        z3="-0.00025"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.83184"
                        y3="0.44471"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.18021"
                        y3="1.48088"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.96803"
                        y3="-0.94829"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.75431"
                        y3="0.19948"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.50839"
                        y3="2.17643"
                        z3="0.00031"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.35651"
                        y3="2.6603"
                        z3="0.00029"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.91823"
                        y3="-2.85992"
                        z3="-0.00014"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.39873"
                        y3="-1.95458"
                        z3="-0.00039"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.96118"
                        y3="-1.40512"
                        z3="0.00029"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.83185"
                        y3="2.35397"
                        z3="0.00017"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.84062"
                        y3="0.10115"
                        z3="-0.00017"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <formula concise="C12H7IO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">287.03226999999987</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/C12H7IO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,8,10,13,9,7,11,4,3,6,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21IOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s2s4;s3;s4;s5;s6;s1s7;s8;s9s11;s10s12;s7;s8;s9;s10;s13;s12;s14;/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-11621.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=000223327.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">000223327</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">127 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">126.9004000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">5 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">11 5 6 4 5 7 6 8 9 10 11 15 12 16 13 17 14 18 13 14 20 19 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">2.1106 1.4059 1.4131 1.4533 1.4306 1.3918 1.4281 1.392 1.3888 1.3875 1.3972 1.0905 1.4008 1.0881 1.4008 1.0869 1.4007 1.086 1.3996 1.4041 1.0895 1.0932 1.0908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">5 4 4 5 3 3 6 2 2 3 2 2 4 3 3 11 4 4 12 5 5 13 6 6 14 1 1 7 8 8 14 9 9 11 10 10 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">6 5 7 7 6 8 8 3 9 9 4 10 10 11 15 15 12 16 16 13 17 17 14 18 18 7 13 13 14 20 20 11 19 19 12 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">104.6866 105.7911 135.1844 119.0245 105.8124 135.3984 118.7891 111.9129 124.4608 123.6263 111.7969 124.3385 123.8647 117.4002 120.7263 121.8735 118.2533 120.733 121.0137 116.2637 121.7581 121.9782 115.8725 121.8409 122.2866 118.4449 118.5044 123.0507 121.5959 119.2738 119.1303 120.6347 119.0803 120.285 121.6245 119.07 119.3055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">6 6 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 2 2 3 3 2 2 4 4 3 3 15 15 4 4 16 16 5 5 17 17 6 6 18 18 1 1 7 7 8 8 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">5 5 6 6 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">3 9 4 10 6 8 6 8 2 9 2 9 11 15 11 15 2 10 2 10 12 16 12 16 13 17 13 17 14 18 14 18 1 13 1 13 14 20 14 20 11 19 11 19 12 21 12 21 9 19 9 19 10 21 10 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">0.0016 -179.9991 -0.0005 179.9981 0.0016 -179.9986 -179.9921 0.0077 -0.002 179.9987 179.9929 -0.0064 -179.9978 -0.0114 0.0092 179.9956 -0.0007 -179.9993 179.9994 0.0008 -179.9988 -0.0037 0.001 179.9961 179.9995 0.0059 -0.0012 -179.9949 -179.9993 0.0003 -0.0008 179.9988 179.9994 -0.0049 0.0131 -179.9912 -0.0028 -179.9997 -179.9979 0.0051 0.0057 -179.9895 179.9993 0.0041 -0.001 -179.9995 179.9994 0.0009 179.9929 -0.0119 -0.0028 179.9923 0.0029 -179.9986 179.9998 -0.0016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">126</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4753 NPrTT= 24390 LenC2= 4518 LenP2D= 16046.</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= 155 RedAO= T EigKep= 5.08D-04 NBF= 155</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155</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 3 out of a maximum of 126</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="57">0.01661 0.01704 0.01826 0.01848 0.01903 0.01946 0.02052 0.02064 0.02072 0.02085 0.02107 0.02111 0.02140 0.02158 0.02159 0.02164 0.02173 0.02176 0.14494 0.15726 0.16000 0.16000 0.16000 0.16000 0.16001 0.16175 0.21855 0.22360 0.22615 0.22751 0.24554 0.24632 0.24890 0.24999 0.26542 0.34426 0.34720 0.34760 0.34805 0.34885 0.35041 0.35176 0.35218 0.35344 0.39339 0.41895 0.42200 0.42414 0.42842 0.43580 0.43946 0.44682 0.45569 0.46343 0.46683 0.47146 0.48255</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.97838490D-06.</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">0.00071491 0.00000045</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000034 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="116">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="116">4.07375 2.67453 2.68428 2.76228 2.69739 2.67188 2.69753 2.67204 2.64471 2.64493 2.66708 2.06667 2.67001 2.06969 2.67499 2.06535 2.67528 2.06591 2.68362 2.68793 2.06943 2.06612 2.06977 1.83658 1.85289 2.35032 2.07998 1.85053 2.35809 2.07456 1.94305 2.18488 2.15525 1.94173 2.18122 2.16024 2.05483 2.11505 2.11331 2.06836 2.11243 2.10239 2.04132 2.12418 2.11768 2.03139 2.12062 2.13117 2.07599 2.07175 2.13545 2.11440 2.08680 2.08199 2.09954 2.08557 2.09808 2.11741 2.08029 2.08548 0.00000 3.14159 0.00000 3.14159 0.00000 -3.14158 -3.14156 0.00004 0.00000 -3.14159 3.14157 -0.00002 3.14158 -0.00004 0.00002 3.14158 0.00000 -3.14159 3.14158 -0.00001 3.14159 -0.00001 0.00001 3.14159 -3.14158 0.00002 0.00001 -3.14158 -3.14158 0.00001 0.00000 -3.14159 -3.14158 0.00000 0.00004 -3.14157 0.00000 3.14159 -3.14159 0.00001 0.00001 -3.14158 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 3.14157 -0.00004 -0.00001 3.14157 0.00000 -3.14159 3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="116">0.00016 0.00073 0.00036 0.00006 -0.00079 0.00025 -0.00061 0.00000 -0.00003 0.00016 -0.00053 -0.00019 -0.00043 -0.00012 -0.00038 -0.00003 -0.00059 -0.00005 0.00024 0.00011 -0.00004 -0.00011 -0.00005 -0.00010 0.00018 -0.00021 0.00003 0.00022 -0.00012 -0.00010 -0.00015 0.00000 0.00015 -0.00015 0.00001 0.00014 -0.00016 0.00015 0.00001 0.00000 -0.00004 0.00005 0.00000 0.00008 -0.00008 -0.00003 0.00003 0.00000 0.00013 -0.00029 0.00016 0.00009 0.00006 -0.00014 -0.00018 0.00025 -0.00007 -0.00009 0.00008 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="116">-0.00129 0.00010 0.00008 -0.00036 -0.00015 -0.00006 -0.00016 -0.00003 -0.00005 -0.00008 -0.00035 0.00004 -0.00024 0.00002 -0.00032 0.00005 -0.00027 0.00005 0.00004 0.00012 -0.00003 0.00000 -0.00002 -0.00050 0.00004 -0.00022 0.00018 -0.00013 -0.00007 0.00019 0.00024 -0.00029 0.00005 0.00035 -0.00030 -0.00005 -0.00048 0.00038 0.00010 -0.00021 0.00014 0.00007 -0.00003 0.00025 -0.00021 -0.00005 0.00006 -0.00002 -0.00023 -0.00032 0.00054 0.00007 -0.00006 -0.00002 -0.00026 0.00014 0.00013 0.00004 -0.00014 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="116">0.00192 0.00185 0.00098 0.00025 -0.00210 0.00071 -0.00159 0.00012 -0.00002 0.00046 -0.00099 -0.00058 -0.00087 -0.00035 -0.00069 -0.00010 -0.00120 -0.00014 0.00069 0.00032 -0.00007 -0.00035 -0.00012 0.00018 0.00054 -0.00065 0.00011 0.00073 -0.00031 -0.00042 -0.00067 0.00019 0.00049 -0.00078 0.00020 0.00057 -0.00055 0.00070 -0.00015 0.00001 -0.00030 0.00029 0.00004 0.00045 -0.00049 -0.00007 0.00011 -0.00005 0.00060 -0.00118 0.00058 0.00036 0.00049 -0.00085 -0.00067 0.00145 -0.00078 -0.00046 0.00048 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="116">0.00063 0.00195 0.00105 -0.00011 -0.00225 0.00065 -0.00175 0.00009 -0.00007 0.00039 -0.00134 -0.00054 -0.00111 -0.00033 -0.00101 -0.00004 -0.00147 -0.00009 0.00074 0.00044 -0.00010 -0.00035 -0.00014 -0.00033 0.00058 -0.00087 0.00029 0.00061 -0.00038 -0.00023 -0.00044 -0.00010 0.00054 -0.00042 -0.00010 0.00052 -0.00103 0.00108 -0.00004 -0.00020 -0.00016 0.00036 0.00001 0.00070 -0.00071 -0.00011 0.00018 -0.00006 0.00037 -0.00149 0.00112 0.00044 0.00043 -0.00087 -0.00093 0.00159 -0.00066 -0.00042 0.00034 0.00008 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="116">4.07438 2.67648 2.68534 2.76217 2.69514 2.67253 2.69579 2.67212 2.64464 2.64532 2.66574 2.06613 2.66889 2.06936 2.67399 2.06530 2.67381 2.06581 2.68436 2.68837 2.06933 2.06577 2.06964 1.83625 1.85347 2.34945 2.08027 1.85114 2.35771 2.07433 1.94261 2.18478 2.15579 1.94130 2.18112 2.16076 2.05380 2.11612 2.11326 2.06816 2.11227 2.10275 2.04133 2.12488 2.11697 2.03128 2.12080 2.13111 2.07635 2.07026 2.13657 2.11484 2.08723 2.08112 2.09861 2.08716 2.09742 2.11700 2.08064 2.08556 0.00000 3.14159 0.00000 -3.14159 -0.00001 -3.14159 -3.14159 0.00001 0.00001 -3.14159 3.14159 0.00000 3.14158 -0.00001 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00000 0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14158 -0.00001 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000</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">0.000786 0.000172 0.002989 0.000715</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">-5.309041e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">11 5 6 4 5 7 6 8 9 10 11 15 12 16 13 17 14 18 13 14 20 19 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">2.1557 1.4153 1.4205 1.4617 1.4274 1.4139 1.4275 1.414 1.3995 1.3996 1.4114 1.0936 1.4129 1.0952 1.4155 1.0929 1.4157 1.0932 1.4201 1.4224 1.0951 1.0933 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0002|-DE/DX =    0.0007|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0008|-DE/DX =    0.0003|-DE/DX =   -0.0006|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =   -0.0006|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">5 4 4 5 3 3 6 2 2 3 2 2 4 3 3 11 4 4 12 5 5 13 6 6 14 1 1 7 8 8 14 9 9 11 10 10 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">6 5 7 7 6 8 8 3 9 9 4 10 10 11 15 15 12 16 16 13 17 17 14 18 18 7 13 13 14 20 20 11 19 19 12 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">105.2284 106.1625 134.6636 119.1738 106.0278 135.1087 118.8635 111.3284 125.1846 123.4869 111.2528 124.9746 123.7727 117.7331 121.1833 121.0835 118.5085 121.0334 120.458 116.9591 121.7067 121.3342 116.3901 121.5027 122.1071 118.9453 118.7026 122.3521 121.1464 119.5646 119.289 120.2948 119.4943 120.2109 121.3188 119.192 119.4892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0</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">6 6 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 2 2 3 3 2 2 4 4 3 3 15 15 4 4 16 16 5 5 17 17 6 6 18 18 1 1 7 7 8 8 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">5 5 6 6 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">3 9 4 10 6 8 6 8 2 9 2 9 11 15 11 15 2 10 2 10 12 16 12 16 13 17 13 17 14 18 14 18 1 13 1 13 14 20 14 20 11 19 11 19 12 21 12 21 9 19 9 19 10 21 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">0.0001 179.9998 0.0001 -180.0002 0.0003 -179.9992 -179.9982 0.0023 -0.0002 -179.9999 179.9985 -0.0012 179.9992 -0.0022 0.0009 -180.0005 -0.0002 -179.9999 179.9994 -0.0003 179.9998 -0.0008 0.0004 -180.0003 -179.9991 0.0012 0.0006 -179.9992 180.0005 0.0003 0.0002 -180.0 -179.9991 0.0 0.0022 180.0013 -0.0003 -180.0001 180.0003 0.0006 0.0003 180.001 180.0001 0.0007 -0.0001 180.0 180.0001 0.0002 179.9985 -0.0022 -0.0006 179.9988 0.0001 180.0001 179.9999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.579748"
                                 y3="1.627604"
                                 z3="0.000251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.634944"
                                 y3="-1.794823"
                                 z3="-0.000267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.453921"
                                 y3="0.288167"
                                 z3="0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.97869"
                                 y3="0.532603"
                                 z3="0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.606153"
                                 y3="-1.134328"
                                 z3="-0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.5934"
                                 y3="-0.756443"
                                 z3="-0.000169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.592176"
                                 y3="1.089122"
                                 z3="0.000112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.791292"
                                 y3="1.662805"
                                 z3="0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.837862"
                                 y3="-1.776003"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.96617"
                                 y3="-0.958409"
                                 z3="-0.000245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.831838"
                                 y3="0.444705"
                                 z3="0.000176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.180209"
                                 y3="1.480879"
                                 z3="0.00007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.968025"
                                 y3="-0.948289"
                                 z3="0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.754308"
                                 y3="0.199477"
                                 z3="-0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.508386"
                                 y3="2.176431"
                                 z3="0.000312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.356508"
                                 y3="2.660295"
                                 z3="0.000287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.918226"
                                 y3="-2.859916"
                                 z3="-0.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.398728"
                                 y3="-1.954583"
                                 z3="-0.000394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.961183"
                                 y3="-1.405116"
                                 z3="0.000286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.831848"
                                 y3="2.35397"
                                 z3="0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.840622"
                                 y3="0.101151"
                                 z3="-0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C12H7IO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">287.03226999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H7IO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,8,10,13,9,7,11,4,3,6,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21IOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s2s4;s3;s4;s5;s6;s1s7;s8;s9s11;s10s12;s7;s8;s9;s10;s13;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4592246 0.1862703 0.1651845</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                  </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="155">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</array>
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.0609 -0.0007 0.0008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.8740 4.7570 -8.6310 5.0609 -0.0007 0.0008</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">244.8766 -66.6413 -0.0140 63.2823 -36.1993 -0.0049 66.7839 -27.6193 -0.0014 0.0029</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4660.4700 -1015.6004 -127.2183 301.0439 0.0793 341.2949 -0.0470 0.1096 -0.0599 -904.6621 -915.3566 -216.8689 -0.0106 0.0328 103.8820</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>
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                           <atom elementType="O"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.000133">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.603992"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.000224">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                           </atom>
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                                 x3="-3.00395"
                                 y3="-0.9583"
                                 z3="0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.793437"
                                 y3="0.206442"
                                 z3="-0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.520814"
                                 y3="2.18005"
                                 z3="0.000325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.364983"
                                 y3="2.673203"
                                 z3="0.000268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.94515"
                                 y3="-2.878271"
                                 z3="-0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.431543"
                                 y3="-1.964636"
                                 z3="-0.000358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.998213"
                                 y3="-1.413098"
                                 z3="0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.856702"
                                 y3="2.384167"
                                 z3="0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.88429"
                                 y3="0.108091"
                                 z3="-0.000193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C12H7IO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">287.03226999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H7IO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,8,10,13,9,7,11,4,3,6,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21IOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s2s4;s3;s4;s5;s6;s1s7;s8;s9s11;s10s12;s7;s8;s9;s10;s13;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 6.328408 0.000000 4.419855 2.347358 0.000000 5.748790 2.350613 1.461736 0.000000 4.921974 1.415303 1.427396 2.309919 0.000000 6.712376 1.420462 2.307939 1.427472 2.253202 0.000000 3.095824 3.666267 1.413900 2.653564 2.450338 3.711358 0.000000 6.449082 3.668110 2.657921 1.413981 3.714289 2.446568 3.457367 0.000000 4.442644 2.498882 2.490089 3.661238 1.399523 3.613232 2.889584 5.037197 0.000000 8.080618 2.501188 3.661148 2.493586 3.611649 1.399637 5.035809 2.889062 4.922293 0.000000 2.155737 4.173145 2.418323 3.851987 2.766482 4.637575 1.411356 4.824432 2.459391 6.028380 0.000000 7.853829 4.189222 3.863466 2.429553 4.650480 2.777435 4.828930 1.412907 6.040360 2.474026 6.161564 0.000000 3.099106 3.743005 2.829727 4.254513 2.399731 4.616430 2.480667 5.479700 1.415546 5.998712 1.420110 6.680891 0.000000 8.564323 3.741445 4.247440 2.823596 4.609785 2.392618 5.469203 2.469505 5.993007 1.415696 6.662692 1.422392 6.896455 0.000000 3.165188 4.537109 2.190073 3.009477 3.452773 4.299854 1.093635 3.364029 3.983163 5.501429 2.186721 4.776382 3.471158 5.668897 0.000000 6.092774 4.540128 3.015617 2.189895 4.304946 3.450592 3.364916 1.095233 5.504119 3.984239 4.775995 2.182815 5.681143 3.461546 2.927631 0.000000 5.289801 2.798667 3.481588 4.485445 2.181967 4.132676 3.982493 5.894471 1.092934 5.298404 3.457722 6.762978 2.192566 6.515124 5.076088 6.463423 0.000000 8.856815 2.794752 4.480737 3.482943 4.124564 2.180192 5.889386 3.982219 5.292129 1.093231 6.745078 3.474316 6.513699 2.201033 6.457884 5.077423 5.453765 0.000000 3.150947 4.656198 3.922926 5.345405 3.396379 5.643701 3.463482 6.570731 2.173276 7.007479 2.185102 7.772973 1.093343 7.958186 4.364426 6.742531 2.522261 7.450199 0.000000 8.531345 5.284058 4.801891 3.424205 5.697905 3.872349 5.612052 2.173108 7.075876 3.455835 6.992709 1.095095 7.631555 2.178644 5.381388 2.508427 7.832927 4.369537 8.724615 0.000000 9.656344 4.656074 5.340235 3.918715 5.638620 3.391036 6.562097 3.453351 7.003737 2.171723 7.756667 2.180969 7.959995 1.095277 6.731892 4.354919 7.453832 2.531141 9.011818 2.497290 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4265829 0.1813903 0.1609283</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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4753 NPrTT= 24390 LenC2= 4507 LenP2D= 15965.</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= 155 RedAO= T EigKep= 5.59D-04 NBF= 155</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155</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= 152 152 153 153 153 MxSgAt= 21 MxSgA2= 21.</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">-547.254623979741</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.288803494016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034179514276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.374432975994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085629481978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.101004201285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.273428774709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.388154729722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.287150528437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.417523512124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029368782402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.417790411295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266899171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.417795569138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005157844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.417797799424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002230286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.417797909494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.417797923925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.417797927677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.417797927680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.417797927682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-547.417797928</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.372523142782e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.780750317102e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.398230814231e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=75080752.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       92527 IEndB=       92527 NGot=   939524096 MDV=   866341475</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   866341475 LenY=   866317009</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=  12090 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">6.85665517e-01 5.40206635e-02 9.04159773e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">53 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012556364 0.008170406 0.000002684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001542898 -0.000597560 0.000001835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010350329 -0.014699931 -0.000010909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005927083 -0.014988823 -0.000002095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000510261 0.002856265 -0.000004797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002810347 0.000310157 0.000003208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000046735 0.011480386 0.000020038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000311047 0.010344729 -0.000005888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003423931 -0.004743712 0.000007358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000363437 -0.005558702 -0.000000289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004092414 0.007531326 -0.000004901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004098186 0.011840865 0.000007040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012044268 -0.011471656 0.000003042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012642816 -0.002469456 -0.000003632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001312418 0.001975140 -0.000006763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000838251 0.004750892 0.000003315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000586751 -0.003818437 -0.000001906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001571391 -0.004401486 -0.000000834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000398573 0.000555068 -0.000005814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002546068 0.003026833 -0.000000868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003159369 -0.000092305 0.000000175</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.014988823</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005485317</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">-547.421358248794</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.421376445285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018196491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.421339534453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036910832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.421393906457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054372004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.421395752080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001845624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.421395822874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.421395829099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.421395830248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.421395830262</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">-547.421395830280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-547.421395830</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.367527735820e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.766587278391e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.330472656817e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=75080752.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       92527 IEndB=       92527 NGot=   939524096 MDV=   866341475</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   866341475 LenY=   866317009</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=  12090 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="155">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="155">O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="155">-18.832802 -9.978232 -9.975651 -9.963478 -9.937330 -9.933121 -9.932880 -9.931830 -9.930559 -9.924927 -9.924093 -9.923193 -9.918674 -1.022172 -0.805529 -0.793588 -0.732354 -0.712496 -0.688234 -0.675809 -0.637029 -0.600785 -0.564600 -0.549013 -0.543308 -0.490771 -0.475835 -0.452048 -0.421663 -0.416452 -0.414641 -0.406243 -0.403315 -0.397739 -0.360392 -0.341994 -0.341015 -0.332510 -0.323688 -0.319403 -0.308183 -0.277370 -0.261818 -0.239982 -0.234093 -0.217026 -0.207922 -0.080846 -0.072074 -0.051192 -0.040286 -0.018815 0.035354 0.045057 0.047098 0.056450 0.077158 0.082834 0.099751 0.116200 0.120852 0.127837 0.134266 0.143772 0.148307 0.166862 0.181261 0.193103 0.200602 0.213143 0.230723 0.240908 0.251844 0.256025 0.259891 0.268583 0.280283 0.295563 0.302649 0.320762 0.322954 0.334963 0.336649 0.345055 0.349234 0.362754 0.362844 0.370397 0.371166 0.373591 0.391631 0.396046 0.398268 0.405357 0.426135 0.431025 0.432592 0.436232 0.456467 0.459356 0.476217 0.487999 0.488176 0.544649 0.572438 0.581106 0.587736 0.588996 0.623546 0.629578 0.636920 0.642179 0.683413 0.735776 0.752979 0.762473 0.764234 0.803046 0.834822 0.879251 0.893157 0.910423 0.927816 0.950903 0.966417 0.976802 1.001478 1.009117 1.069432 1.100635 1.120139 1.139110 1.158563 1.179678 1.200595 1.240190 1.260867 1.317519 1.407056 1.450248 1.757716 12.979764 22.240332 22.431350 22.498533 22.541972 22.551931 22.573023 22.603612 22.656063 22.671994 22.701561 22.750452 22.789544 41.529959</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="155">29.115842 15.953397 15.953495 15.957796 15.952152 15.954303 15.952236 15.955654 15.954741 15.955119 15.954631 15.956572 15.956196 2.474150 1.582162 1.547023 1.601791 1.567918 1.635878 1.674974 0.942572 1.479676 1.696413 1.473432 1.468060 1.536312 1.228887 1.418569 1.355668 1.311463 1.310444 1.324684 1.493463 1.312878 1.738950 0.999955 1.489386 1.386671 1.335180 1.313309 1.793268 1.086747 1.020664 0.570452 1.039120 1.317356 1.276777 1.414505 1.262927 1.525290 1.645495 1.512042 0.280913 0.285747 0.334367 2.106231 1.754057 1.491879 1.266465 1.868579 1.140549 1.234030 1.207112 1.320670 1.619306 1.887364 1.124826 1.528384 1.337402 1.099266 1.700559 1.058318 1.245795 1.278647 1.582194 1.391159 1.287797 1.463728 1.314135 1.337723 1.721716 2.355116 1.367364 1.971038 1.832828 1.830329 1.435062 1.668827 1.474400 1.572506 2.059617 1.519122 2.356902 2.226492 2.210986 1.523498 1.950198 1.816172 2.135159 1.465709 1.945770 1.919873 1.521023 1.488397 2.346652 2.055436 2.253060 3.024329 3.145788 2.065091 2.828420 2.049142 2.660457 2.830540 2.385014 2.318491 1.459275 2.255259 2.530203 2.407692 2.816627 2.828036 2.797528 2.862153 2.633107 2.749429 2.990662 2.667099 2.657483 2.849481 2.729103 2.690949 2.477388 2.505534 2.576987 2.963900 2.724694 2.815742 2.896447 2.904793 5.475525 2.844501 57.399729 57.400908 57.395004 57.399478 57.409874 57.401177 57.396074 57.397103 57.398646 57.391046 57.384314 57.381375 105.841158</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.367527735820D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT454.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 14:41:50 2017</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">I O C C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.104824 -0.250769 0.220964 0.203239 0.172558 0.172204 -0.305844 -0.390871 -0.348173 -0.361622 -0.393417 -0.241932 -0.132975 -0.212621 0.265458 0.247773 0.267872 0.263551 0.252551 0.231826 0.235402</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="42">-9.93312 -9.93288 -9.93183 -9.93056 -9.92493 -9.92409 -9.92319 -9.91867 -1.02217 -0.80553 -0.79359 -0.73235 -0.71250 -0.68823 -0.67581 -0.63703 -0.60078 -0.56460 -0.54901 -0.54331 -0.49077 -0.47583 -0.45205 -0.42166 -0.41645 -0.41464 -0.40624 -0.40331 -0.39774 -0.36039 -0.34199 -0.34102 -0.33251 -0.32369 -0.31940 -0.30818 -0.27737 -0.26182 -0.23998 -0.23409 -0.21703 -0.20792</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.08085 -0.07207 -0.05119 -0.04029 -0.01882 0.03535 0.04506 0.04710 0.05645 0.07716 0.08283 0.09975 0.11620 0.12085 0.12784 0.13427 0.14377 0.14831 0.16686 0.18126 0.19310 0.20060 0.21314 0.23072 0.24091 0.25184 0.25602 0.25989 0.26858 0.28028 0.29556 0.30265 0.32076 0.32295 0.33496 0.33665 0.34506 0.34923 0.36275 0.36284 0.37040 0.37117 0.37359 0.39163 0.39605 0.39827 0.40536 0.42614 0.43102 0.43259 0.43623 0.45647 0.45936 0.47622 0.48800 0.48818 0.54465 0.57244 0.58111 0.58774 0.58900 0.62355 0.62958 0.63692 0.64218 0.68341 0.73578 0.75298 0.76247 0.76423 0.80305 0.83482 0.87925 0.89316 0.91042 0.92782 0.95090 0.96642 0.97680 1.00148 1.00912 1.06943 1.10064 1.12014 1.13911 1.15856 1.17968 1.20060 1.24019 1.26087 1.31752 1.40706 1.45025 1.75772 12.97976 22.24033 22.43135 22.49853 22.54197 22.55193 22.57302 22.60361 22.65606 22.67199 22.70156 22.75045 22.78954 41.52996</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="155">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="155">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="155">-18.83280 -9.97823 -9.97565 -9.96348 -9.93733 -9.93312 -9.93288 -9.93183 -9.93056 -9.92493 -9.92409 -9.92319 -9.91867 -1.02217 -0.80553 -0.79359 -0.73235 -0.71250 -0.68823 -0.67581 -0.63703 -0.60078 -0.56460 -0.54901 -0.54331 -0.49077 -0.47583 -0.45205 -0.42166 -0.41645 -0.41464 -0.40624 -0.40331 -0.39774 -0.36039 -0.34199 -0.34102 -0.33251 -0.32369 -0.31940 -0.30818 -0.27737 -0.26182 -0.23998 -0.23409 -0.21703 -0.20792 -0.08085 -0.07207 -0.05119 -0.04029 -0.01882 0.03535 0.04506 0.04710 0.05645 0.07716 0.08283 0.09975 0.11620 0.12085 0.12784 0.13427 0.14377 0.14831 0.16686 0.18126 0.19310 0.20060 0.21314 0.23072 0.24091 0.25184 0.25602 0.25989 0.26858 0.28028 0.29556 0.30265 0.32076 0.32295 0.33496 0.33665 0.34506 0.34923 0.36275 0.36284 0.37040 0.37117 0.37359 0.39163 0.39605 0.39827 0.40536 0.42614 0.43102 0.43259 0.43623 0.45647 0.45936 0.47622 0.48800 0.48818 0.54465 0.57244 0.58111 0.58774 0.58900 0.62355 0.62958 0.63692 0.64218 0.68341 0.73578 0.75298 0.76247 0.76423 0.80305 0.83482 0.87925 0.89316 0.91042 0.92782 0.95090 0.96642 0.97680 1.00148 1.00912 1.06943 1.10064 1.12014 1.13911 1.15856 1.17968 1.20060 1.24019 1.26087 1.31752 1.40706 1.45025 1.75772 12.97976 22.24033 22.43135 22.49853 22.54197 22.55193 22.57302 22.60361 22.65606 22.67199 22.70156 22.75045 22.78954 41.52996</array>
                        <matrix cols="155"
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                                dictRef="g:orbitalcoeff"
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                               size="155">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="155">1.03621 0.96037 0.81848 0.95255 1.06111 0.46953 0.66777 0.85993 0.01913 0.02865 0.03059 1.13238 0.85926 0.95467 0.90492 0.98074 1.17510 1.26324 0.18757 0.34153 0.45964 1.17429 0.81384 0.75176 0.42891 0.91716 0.90560 0.81078 -0.09939 -0.14610 0.23349 1.17428 0.81385 0.75031 0.43444 0.90167 0.91951 0.81409 -0.11360 -0.12232 0.23221 1.17440 0.81381 0.77043 0.34647 0.81857 0.89620 0.83544 -0.05136 0.01296 0.20357 1.17442 0.81379 0.77121 0.35011 0.89563 0.81503 0.83374 -0.09296 0.05636 0.20548 1.17435 0.81400 0.75070 0.55275 0.89323 0.95205 0.77608 -0.02945 0.20408 0.21526 1.17437 0.81405 0.75001 0.56049 0.91779 0.93399 0.76182 0.07562 0.15559 0.23751 1.17433 0.81413 0.74982 0.54600 0.90070 0.95038 0.78253 0.01626 0.16353 0.24143 1.17433 0.81413 0.74846 0.55228 0.90473 0.94799 0.78200 0.06437 0.12002 0.24303 1.17453 0.81400 0.74438 0.68084 0.82106 0.87884 0.82054 0.07853 0.06994 0.28773 1.17440 0.81415 0.75377 0.52750 0.91541 0.92595 0.76440 0.03368 0.07929 0.24960 1.17441 0.81412 0.75649 0.52620 0.94291 0.89384 0.76901 0.11105 -0.07322 0.22586 1.17443 0.81416 0.75603 0.53534 0.94034 0.90334 0.75344 0.13818 -0.04837 0.24644 0.51257 0.22614 0.51473 0.24234 0.51033 0.22672 0.51116 0.23085 0.51275 0.23574 0.51509 0.25558 0.51487 0.25242</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">I O C C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.095689 -0.259047 0.209659 0.195567 0.179516 0.177186 -0.303055 -0.381241 -0.339120 -0.351330 -0.370391 -0.238163 -0.140663 -0.213317 0.261295 0.242927 0.262950 0.257991 0.251515 0.229324 0.232709</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">6.92303975e-01 6.23448898e-02 -7.47081603e-06</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">1.7597 0.1585 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7668</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.4795 -87.0589 -100.9629</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.2290 -0.0001 0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.3543 4.7748 -9.1291 5.2290 -0.0001 0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">248.9258 -67.8916 -0.0222 64.2481 -36.1614 -0.0102 68.0266 -28.3286 -0.0050 0.0009</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4757.5094 -1041.5414 -128.3954 314.1985 0.1106 357.6170 -0.0510 0.1413 -0.0666 -923.0705 -940.0187 -222.4945 -0.0043 0.0425 109.0464</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">-547.4213958</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.654E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.73E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.2372926,3.5499815,-6.7872741,3.8876201,-0.0000973,0.0008919</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H7I1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.692304 0.0623449 -0.0000075</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="-4.6447661"
                        y3="1.67080212"
                        z3="0.00034183">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000189698 -0.000004050 0.000000399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000394743 -0.000562362 0.000000188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000107499 -0.001144073 -0.000001750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000114953 -0.000615041 0.000000697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000798068 0.001176053 -0.000000472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000047539 0.000985624 0.000000656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000516047 0.000324529 0.000002311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000428179 0.000108521 -0.000001168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000049684 0.000277963 0.000000473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000448490 0.000380401 0.000000183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000923012 0.000374927 -0.000000499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000650304 0.000159886 0.000000449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000067465 -0.000798061 0.000000531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000084624 -0.000594736 -0.000000347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000082699 -0.000182799 -0.000001029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005896 -0.000127610 0.000000339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000071608 0.000036573 -0.000000156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004267 0.000058141 0.000000001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000037432 0.000184076 -0.000000756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000051334 -0.000079090 -0.000000098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000044614 0.000041128 0.000000047</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.64113601"
                        y3="-1.8088509"
                        z3="-0.00019549"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.45356225"
                        y3="0.26761801"
                        z3="0.00008705"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.98688284"
                        y3="0.51619566"
                        z3="0.00004181"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.61196525"
                        y3="-1.15096132"
                        z3="-0.00005693"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.60858808"
                        y3="-0.76877892"
                        z3="-0.00013323"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.60399164"
                        y3="1.08958299"
                        z3="0.0002053"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.80431619"
                        y3="1.66994767"
                        z3="0.00013772"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.85766572"
                        y3="-1.78884422"
                        z3="-0.00006478"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.99476086"
                        y3="-0.96245101"
                        z3="-0.00022361"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8646178"
                        y3="0.45495854"
                        z3="0.00019321"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.20725744"
                        y3="1.50243257"
                        z3="0.00004823"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.00394983"
                        y3="-0.95830019"
                        z3="0.00006708"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.79343729"
                        y3="0.20644173"
                        z3="-0.00012826"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.52081369"
                        y3="2.18004996"
                        z3="0.00032479"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.36498278"
                        y3="2.67320294"
                        z3="0.00026809"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.94515014"
                        y3="-2.87827097"
                        z3="-0.00016389"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.43154283"
                        y3="-1.96463629"
                        z3="-0.00035804"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.99821271"
                        y3="-1.41309763"
                        z3="0.00008204"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.85670201"
                        y3="2.38416714"
                        z3="0.00011932"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.8842898"
                        y3="0.10809113"
                        z3="-0.00019324"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">287.03226999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H7IO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,8,10,13,9,7,11,4,3,6,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21IOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s2s4;s3;s4;s5;s6;s1s7;s8;s9s11;s10s12;s7;s8;s9;s10;s13;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223327</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H7IO)]</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="-4.64477"
                        y3="1.6708"
                        z3="0.00034"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.64114"
                        y3="-1.80885"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.45356"
                        y3="0.26762"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.98688"
                        y3="0.5162"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.61197"
                        y3="-1.15096"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.60859"
                        y3="-0.76878"
                        z3="-0.00013"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.60399"
                        y3="1.08958"
                        z3="0.00021"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.80432"
                        y3="1.66995"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.85767"
                        y3="-1.78884"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.99476"
                        y3="-0.96245"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.86462"
                        y3="0.45496"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.20726"
                        y3="1.50243"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.00395"
                        y3="-0.9583"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.79344"
                        y3="0.20644"
                        z3="-0.00013"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.52081"
                        y3="2.18005"
                        z3="0.00033"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.36498"
                        y3="2.6732"
                        z3="0.00027"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.94515"
                        y3="-2.87827"
                        z3="-0.00016"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.43154"
                        y3="-1.96464"
                        z3="-0.00036"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.99821"
                        y3="-1.4131"
                        z3="0.00008"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.8567"
                        y3="2.38417"
                        z3="0.00012"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.88429"
                        y3="0.10809"
                        z3="-0.00019"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <formula concise="C12H7IO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">287.03226999999987</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/C12H7IO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,8,10,13,9,7,11,4,3,6,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21IOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s2s4;s3;s4;s5;s6;s1s7;s8;s9s11;s10s12;s7;s8;s9;s10;s13;s12;s14;/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-9878.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=000223327-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">000223327</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">127 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">126.9004000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">5 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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">0.001191 0.000372 0.014524 0.003800</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.035861e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">749.3658311305</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">155</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">359</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">155</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="-4.644766"
                                 y3="1.670802"
                                 z3="0.000342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.641136"
                                 y3="-1.808851"
                                 z3="-0.000195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.453562"
                                 y3="0.267618"
                                 z3="0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.986883"
                                 y3="0.516196"
                                 z3="0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.611965"
                                 y3="-1.150961"
                                 z3="-0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.608588"
                                 y3="-0.768779"
                                 z3="-0.000133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.603992"
                                 y3="1.089583"
                                 z3="0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.804316"
                                 y3="1.669948"
                                 z3="0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.857666"
                                 y3="-1.788844"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.994761"
                                 y3="-0.962451"
                                 z3="-0.000224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.864618"
                                 y3="0.454959"
                                 z3="0.000193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.207257"
                                 y3="1.502433"
                                 z3="0.000048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.00395"
                                 y3="-0.9583"
                                 z3="0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.793437"
                                 y3="0.206442"
                                 z3="-0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.520814"
                                 y3="2.18005"
                                 z3="0.000325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.364983"
                                 y3="2.673203"
                                 z3="0.000268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.94515"
                                 y3="-2.878271"
                                 z3="-0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.431543"
                                 y3="-1.964636"
                                 z3="-0.000358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.998213"
                                 y3="-1.413098"
                                 z3="0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.856702"
                                 y3="2.384167"
                                 z3="0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.88429"
                                 y3="0.108091"
                                 z3="-0.000193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C12H7IO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">287.03226999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H7IO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,8,10,13,9,7,11,4,3,6,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21IOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s2s4;s3;s4;s5;s6;s1s7;s8;s9s11;s10s12;s7;s8;s9;s10;s13;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 6.328408 0.000000 4.419855 2.347358 0.000000 5.748790 2.350614 1.461736 0.000000 4.921974 1.415303 1.427395 2.309919 0.000000 6.712376 1.420462 2.307939 1.427473 2.253202 0.000000 3.095823 3.666268 1.413901 2.653565 2.450338 3.711358 0.000000 6.449082 3.668110 2.657921 1.413980 3.714289 2.446569 3.457367 0.000000 4.442643 2.498882 2.490089 3.661239 1.399523 3.613233 2.889583 5.037197 0.000000 8.080618 2.501188 3.661148 2.493586 3.611649 1.399637 5.035809 2.889063 4.922293 0.000000 2.155737 4.173146 2.418323 3.851988 2.766482 4.637576 1.411356 4.824432 2.459391 6.028381 0.000000 7.853828 4.189222 3.863465 2.429552 4.650479 2.777435 4.828930 1.412906 6.040360 2.474027 6.161564 0.000000 3.099105 3.743005 2.829727 4.254514 2.399731 4.616430 2.480667 5.479700 1.415546 5.998712 1.420111 6.680891 0.000000 8.564323 3.741445 4.247440 2.823596 4.609784 2.392618 5.469203 2.469504 5.993007 1.415696 6.662691 1.422392 6.896455 0.000000 3.165187 4.537109 2.190074 3.009477 3.452773 4.299855 1.093635 3.364029 3.983163 5.501430 2.186721 4.776382 3.471157 5.668897 0.000000 6.092774 4.540128 3.015617 2.189895 4.304945 3.450592 3.364917 1.095232 5.504119 3.984239 4.775995 2.182814 5.681143 3.461546 2.927631 0.000000 5.289801 2.798667 3.481588 4.485446 2.181967 4.132676 3.982493 5.894471 1.092934 5.298404 3.457722 6.762978 2.192566 6.515124 5.076088 6.463424 0.000000 8.856815 2.794752 4.480736 3.482943 4.124563 2.180192 5.889386 3.982219 5.292130 1.093231 6.745078 3.474316 6.513700 2.201033 6.457884 5.077423 5.453765 0.000000 3.150947 4.656198 3.922927 5.345405 3.396379 5.643701 3.463482 6.570732 2.173276 7.007479 2.185103 7.772974 1.093344 7.958186 4.364426 6.742531 2.522261 7.450199 0.000000 8.531345 5.284058 4.801891 3.424205 5.697904 3.872349 5.612052 2.173108 7.075876 3.455835 6.992709 1.095095 7.631555 2.178644 5.381388 2.508427 7.832927 4.369536 8.724615 0.000000 9.656344 4.656074 5.340235 3.918715 5.638620 3.391036 6.562098 3.453352 7.003737 2.171723 7.756668 2.180970 7.959995 1.095278 6.731892 4.354919 7.453832 2.531140 9.011819 2.497290 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H7IO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="-3.307047"
                                 y3="-0.432912"
                                 z3="-0.000216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.6010"
                                 y3="1.835065"
                                 z3="0.000321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.087334"
                                 y3="0.040935"
                                 z3="0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.441224"
                                 y3="-0.510113"
                                 z3="0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.236148"
                                 y3="1.460552"
                                 z3="0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.323489"
                                 y3="0.612067"
                                 z3="0.000259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.212334"
                                 y3="-0.515822"
                                 z3="-0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.992843"
                                 y3="-1.812056"
                                 z3="-0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.155795"
                                 y3="2.350216"
                                 z3="0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.718997"
                                 y3="0.504639"
                                 z3="0.00035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.307964"
                                 y3="0.373853"
                                 z3="-0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.399134"
                                 y3="-1.948623"
                                 z3="0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.141659"
                                 y3="1.784192"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.249054"
                                 y3="-0.808081"
                                 z3="0.000254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.364422"
                                 y3="-1.59883"
                                 z3="-0.000199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.349009"
                                 y3="-2.698065"
                                 z3="-0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.303453"
                                 y3="3.43313"
                                 z3="0.00029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.360111"
                                 y3="1.390148"
                                 z3="0.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.015575"
                                 y3="2.441209"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.844863"
                                 y3="-2.948903"
                                 z3="0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.335686"
                                 y3="-0.94543"
                                 z3="0.000319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C12H7IO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">287.03226999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H7IO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,8,10,13,9,7,11,4,3,6,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21IOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s2s4;s3;s4;s5;s6;s1s7;s8;s9s11;s10s12;s7;s8;s9;s10;s13;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4265829 0.1813903 0.1609283</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= 4753 NPrTT= 24390 LenC2= 4507 LenP2D= 15965.</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= 155 RedAO= T EigKep= 5.59D-04 NBF= 155</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155</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= 152 153 153 153 153 MxSgAt= 21 MxSgA2= 21.</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">-547.272586273493</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.304335162849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031748889357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.381366291677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077031128827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.123915463169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.257450828508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.393168285163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.269252821995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.421160902520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027992617356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.421416563629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000255661109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.421422951340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006387711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.421424714977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001763637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.421424867927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.421424880139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.421424884517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.421424884532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-547.421424884537</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">-547.421424885</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.367526902423e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.766586952537e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.330470062796e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=75081004.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       92779 IEndB=       92779 NGot=   939524096 MDV=   866341223</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   866341223 LenY=   866316757</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=  12090 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523727 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=74994748.</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= 12090 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 7.69D-15 1.52D-09 XBig12= 6.23D+02 1.67D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 7.69D-15 1.52D-09 XBig12= 8.37D+01 1.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 7.69D-15 1.52D-09 XBig12= 8.92D-01 2.46D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 7.69D-15 1.52D-09 XBig12= 5.23D-04 2.71D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 7.69D-15 1.52D-09 XBig12= 1.55D-07 3.65D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 7.69D-15 1.52D-09 XBig12= 2.24D-11 5.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.69D-15 1.52D-09 XBig12= 2.01D-15 4.82D-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 327 with 66 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 158.84 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">272.694 -10.954 151.136 0.008 0.008 52.706</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">483.744 -9.614 338.028 0.024 0.023 77.013</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">PT952.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 14:46:04 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.83280 -9.97823 -9.97565 -9.96348 -9.93733 -9.93312 -9.93289 -9.93183 -9.93056 -9.92493 -9.92410 -9.92319 -9.91867 -1.02217 -0.80553 -0.79359 -0.73236 -0.71250 -0.68824 -0.67581 -0.63703 -0.60079 -0.56460 -0.54901 -0.54331 -0.49077 -0.47584 -0.45205 -0.42166 -0.41645 -0.41464 -0.40625 -0.40332 -0.39774 -0.36039 -0.34200 -0.34102 -0.33251 -0.32369 -0.31941 -0.30818 -0.27737 -0.26182 -0.24002 -0.23409 -0.21703 -0.20792</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.08085 -0.07208 -0.05119 -0.04029 -0.01881 0.03535 0.04505 0.04709 0.05645 0.07716 0.08283 0.09974 0.11620 0.12085 0.12783 0.13426 0.14377 0.14830 0.16686 0.18122 0.19309 0.20059 0.21314 0.23071 0.24090 0.25181 0.25602 0.25988 0.26859 0.28025 0.29554 0.30263 0.32076 0.32294 0.33496 0.33665 0.34506 0.34924 0.36276 0.36285 0.37041 0.37114 0.37363 0.39163 0.39603 0.39827 0.40535 0.42613 0.43104 0.43261 0.43624 0.45646 0.45938 0.47624 0.48800 0.48814 0.54468 0.57246 0.58110 0.58771 0.58900 0.62357 0.62961 0.63692 0.64223 0.68340 0.73579 0.75297 0.76249 0.76425 0.80309 0.83480 0.87928 0.89316 0.91041 0.92781 0.95087 0.96641 0.97680 1.00148 1.00913 1.06946 1.10058 1.12012 1.13911 1.15855 1.17967 1.20058 1.24015 1.26083 1.31754 1.40707 1.45025 1.75771 12.97980 22.24033 22.43135 22.49853 22.54197 22.55192 22.57302 22.60361 22.65606 22.67199 22.70156 22.75045 22.78954 41.52996</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">I O C C C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">0.095689 -0.259058 0.209614 0.195485 0.179588 0.177320 -0.303149 -0.381256 -0.339078 -0.351396 -0.370358 -0.238114 -0.140690 -0.213328 0.261316 0.242933 0.262930 0.258002 0.251515 0.229319 0.232714</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">I O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.095689 -0.259058 0.209614 0.195485 0.179588 0.177320 -0.041833 -0.138323 -0.076148 -0.093394 -0.370358 -0.008795 0.110825 0.019387</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">6.62960057e-01 -2.08923379e-01 7.34574683e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.72693582e+02 -1.09539490e+01 1.51135538e+02 7.89144555e-03 8.00748251e-03 5.27057532e+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">-4.8151 -0.0005 0.0005 0.0005 1.7955 6.8857 67.1107 105.6227 120.0816</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="57">67.0690 105.6209 120.0796 187.3964 209.7555 261.5681 290.8667 344.4463 421.9501 438.6411 442.3646 517.3982 552.8888 575.0963 583.6593 614.9262 660.4141 720.7211 748.4885 753.5006 769.3291 809.6041 818.5827 824.1597 863.1649 889.4593 943.9889 946.0039 981.9334 992.6924 1015.0136 1040.6681 1095.5103 1117.9132 1158.9071 1177.3065 1184.8350 1235.1153 1264.7029 1293.2803 1373.0855 1398.8183 1409.0310 1432.1903 1446.6323 1473.8855 1573.6133 1600.1241 1601.2137 1639.4071 3135.6236 3147.7303 3162.0768 3164.1823 3164.2601 3178.6356 3183.3602</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">5.7255 7.9386 4.8463 4.8019 13.6324 5.2552 4.9651 7.8267 3.0282 6.5228 2.9524 4.9335 4.0293 8.6978 4.0316 7.2772 7.9806 4.1762 6.1241 1.9230 1.9976 1.4101 6.9230 7.4724 1.3874 1.4792 1.3855 1.3452 1.3129 6.0978 2.1640 2.0308 2.1974 1.8310 1.4326 1.7169 2.0672 2.6888 1.3047 1.6524 5.8779 3.5636 3.7949 3.1869 2.7200 3.4287 8.0847 7.1269 7.9948 8.4472 1.0859 1.0911 1.0933 1.0945 1.0908 1.0985 1.0976</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0152 0.0522 0.0412 0.0994 0.3534 0.2118 0.2475 0.5471 0.3177 0.7394 0.3404 0.7781 0.7257 1.6949 0.8092 1.6213 2.0508 1.2781 2.0214 0.6433 0.6966 0.5446 2.7332 2.9904 0.6090 0.6895 0.7274 0.7093 0.7458 3.5404 1.3135 1.2958 1.5538 1.3482 1.1336 1.4021 1.7098 2.4167 1.2295 1.6284 6.5293 4.1083 4.4391 3.8515 3.3538 4.3884 11.7953 10.7512 12.0769 13.3763 6.2904 6.3693 6.4408 6.4561 6.4347 6.5395 6.5536</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.2123 0.2269 2.1568 0.0032 0.1974 1.1819 0.0098 2.7130 9.6575 3.8852 0.0002 0.6658 7.8644 19.8796 8.9095 2.3599 18.5182 3.1922 5.2111 51.1257 44.7516 60.0759 8.2598 21.3336 0.0002 13.8292 3.5814 0.3011 0.0137 29.9879 34.5018 8.8299 17.3815 30.9079 31.2025 41.0277 48.4479 6.1559 15.0483 1.2098 14.9141 9.3438 25.9877 59.5837 72.6122 0.1407 8.0564 2.6923 1.1145 7.2074 0.6749 10.0211 0.4119 17.1871 4.8704 13.0939 3.3828</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">53 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.23 0.00 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 -0.27 0.00 0.00 -0.20 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.24 0.00 0.00 -0.33 0.00 0.00 -0.37 0.00 0.00 0.01 0.00 0.00 0.44 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.41 -0.10 0.08 0.00 -0.03 -0.07 0.00 0.05 -0.16 0.00 0.11 -0.08 0.00 0.00 -0.15 0.00 0.04 -0.02 0.00 0.04 -0.17 0.00 0.26 -0.03 0.00 0.00 -0.16 0.00 0.05 0.12 0.00 0.02 -0.17 0.00 0.28 0.11 0.00 0.01 -0.17 0.00 0.18 0.18 0.00 0.03 -0.18 0.00 0.36 -0.10 0.00 0.00 -0.16 0.00 -0.05 0.19 0.00 0.01 -0.18 0.00 0.37 0.15 0.00 0.19 0.28 0.00 0.00 0.00 0.02 0.00 0.00 0.19 0.00 0.00 0.13 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 0.18 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 -0.20 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.21 0.00 0.00 -0.31 0.00 0.00 -0.14 0.00 0.00 0.20 0.00 0.00 -0.11 0.00 0.00 -0.33 0.00 0.00 0.10 0.00 0.00 -0.51 0.00 0.00 -0.40 0.00 0.00 -0.27 0.00 0.00 -0.02 0.00 0.00 -0.16 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 0.31 0.00 0.00 -0.21 0.00 0.00 -0.11 0.00 0.00 0.18 0.00 0.00 0.25 0.00 0.00 -0.13 0.00 0.00 0.06 0.00 0.00 0.16 0.00 0.00 0.45 0.00 0.00 -0.36 0.00 0.00 -0.24 0.00 0.00 0.33 0.00 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 0.33 0.20 0.09 0.00 -0.28 -0.11 0.00 -0.15 -0.17 0.00 -0.15 -0.11 0.00 -0.23 -0.16 0.00 -0.23 -0.05 0.00 -0.12 -0.18 0.00 -0.05 -0.07 0.00 -0.17 -0.12 0.00 -0.24 0.09 0.00 -0.03 -0.11 0.00 -0.04 0.07 0.00 -0.13 -0.12 0.00 -0.14 0.14 0.00 -0.17 -0.17 0.00 0.03 -0.13 0.00 -0.12 -0.13 0.00 -0.33 0.16 0.00 -0.18 -0.18 0.00 0.06 0.11 0.00 -0.12 0.23 0.00 0.00 0.03 0.00 0.02 0.13 0.00 0.07 0.07 0.00 0.05 0.14 0.00 0.01 0.07 0.00 0.06 0.12 0.00 0.17 -0.16 0.00 -0.12 0.09 0.00 -0.11 -0.07 0.00 0.06 -0.02 0.00 0.09 -0.27 0.00 -0.15 -0.04 0.00 -0.02 -0.27 0.00 -0.08 -0.10 0.00 0.35 -0.18 0.00 -0.25 0.18 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               <property>
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