<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170066</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="7.0610"
                        y3="-2.1097"
                        z3="-0.6215"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.2174"
                        y3="1.2192"
                        z3="-0.7244"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.0750"
                        y3="-0.2107"
                        z3="-1.7251"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.2174"
                        y3="-2.2688"
                        z3="-0.5063"/>
                  <atom elementType="F"
                        id="a5"
                        x3="1.4662"
                        y3="-0.9563"
                        z3="-1.6992"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-1.8169"
                        y3="-1.1975"
                        z3="0.8365"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-0.5605"
                        y3="0.3406"
                        z3="1.7163"/>
                  <atom elementType="F"
                        id="a8"
                        x3="1.1223"
                        y3="-1.1371"
                        z3="1.7756"/>
                  <atom elementType="F"
                        id="a9"
                        x3="2.6533"
                        y3="-1.9823"
                        z3="0.4981"/>
                  <atom elementType="F"
                        id="a10"
                        x3="-1.8780"
                        y3="2.2962"
                        z3="0.4822"/>
                  <atom elementType="F"
                        id="a11"
                        x3="-3.1007"
                        y3="1.0096"
                        z3="1.7277"/>
                  <atom elementType="F"
                        id="a12"
                        x3="3.4046"
                        y3="0.2344"
                        z3="1.8522"/>
                  <atom elementType="F"
                        id="a13"
                        x3="1.7645"
                        y3="1.3642"
                        z3="1.0079"/>
                  <atom elementType="F"
                        id="a14"
                        x3="2.7127"
                        y3="1.0240"
                        z3="-1.4844"/>
                  <atom elementType="F"
                        id="a15"
                        x3="4.1239"
                        y3="1.9237"
                        z3="-0.1152"/>
                  <atom elementType="F"
                        id="a16"
                        x3="-4.3096"
                        y3="2.0025"
                        z3="-0.4513"/>
                  <atom elementType="F"
                        id="a17"
                        x3="-2.8044"
                        y3="1.1656"
                        z3="-1.7711"/>
                  <atom elementType="F"
                        id="a18"
                        x3="-3.4707"
                        y3="-1.3663"
                        z3="-1.0187"/>
                  <atom elementType="F"
                        id="a19"
                        x3="-5.0865"
                        y3="-0.1545"
                        z3="-1.8147"/>
                  <atom elementType="F"
                        id="a20"
                        x3="-5.8543"
                        y3="-1.8072"
                        z3="0.2223"/>
                  <atom elementType="F"
                        id="a21"
                        x3="-4.4218"
                        y3="-0.8552"
                        z3="1.5660"/>
                  <atom elementType="F"
                        id="a22"
                        x3="-6.0433"
                        y3="0.3085"
                        z3="0.6875"/>
                  <atom elementType="O"
                        id="a23"
                        x3="7.1511"
                        y3="1.2420"
                        z3="-0.4681"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.3612"
                        y3="-0.0100"
                        z3="-0.5908"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.7738"
                        y3="-1.0253"
                        z3="-0.5233"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.2986"
                        y3="0.0342"
                        z3="0.6099"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.7916"
                        y3="-0.9313"
                        z3="0.6047"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.6220"
                        y3="0.3378"
                        z3="0.7434"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.4326"
                        y3="1.0498"
                        z3="0.5407"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.5158"
                        y3="0.7420"
                        z3="-0.4214"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.4470"
                        y3="0.9524"
                        z3="-0.5891"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.6118"
                        y3="-0.2337"
                        z3="-0.8625"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.2757"
                        y3="-0.3146"
                        z3="-0.7289"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.6816"
                        y3="-0.6162"
                        z3="0.1764"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-5.1514"
                        y3="-0.6785"
                        z3="0.4444"/>
                  <atom elementType="C"
                        id="a36"
                        x3="6.4972"
                        y3="0.6085"
                        z3="0.6242"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.1030"
                        y3="0.2005"
                        z3="-1.7438"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.1291"
                        y3="-1.1439"
                        z3="-1.2395"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.2057"
                        y3="-1.0702"
                        z3="1.0519"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.8697"
                        y3="1.3433"
                        z3="1.1356"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.2695"
                        y3="0.3039"
                        z3="1.3404"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.6471"
                        y3="1.9959"
                        z3="-0.1058"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
               </bondArray>
               <formula concise="C 13 H 6 F 21 I 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">698.0094372000003</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/C13H6F21IO/c14-4(15,1-3(35)2-36)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3,36H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,36,34,30,28,27,25,24,26,29,31,33,35,14,15,12,13,8,9,4,5,2,3,6,7,10,11,16,17,18,19,20,21,22,1,23/E:(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33,34)/rA:42IFFFFFFFFFFFFFFFFFFFFFOCCCCCCCCCCCCCHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;s2s3;s4s5s24;s6s7s24;s8s9s25;s12s13s27;s10s11s26;s14s15s28;s16s17s29;s30;s18s19s31;s1s32;s20s21s22s33;s23s34;s32;s32;s34;s36;s36;s23;/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-8178.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=000170066.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170066</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">127 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">126.9004000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 23 24 24 25 26 27 28 29 30 31 32 32 32 33 34 34 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">34 24 24 25 25 26 26 27 27 29 29 28 28 30 30 31 31 33 33 35 35 35 36 42 25 26 27 29 28 30 31 32 33 34 37 38 35 36 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">2.184 1.3651 1.3551 1.3624 1.3664 1.3554 1.3648 1.3643 1.3633 1.3655 1.3627 1.3611 1.3634 1.3618 1.3638 1.3659 1.3622 1.3558 1.3645 1.3481 1.3496 1.3523 1.422 0.9724 1.5243 1.5239 1.5222 1.5239 1.523 1.5228 1.5215 1.5322 1.5204 1.5395 1.0984 1.0971 1.5086 1.5381 1.095 1.0933 1.0964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">36 2 2 2 3 3 25 4 4 4 5 5 24 6 6 6 7 7 24 8 8 8 9 9 25 12 12 12 13 13 27 10 10 10 11 11 26 14 14 14 15 15 28 16 16 16 17 17 29 30 30 30 34 34 37 18 18 18 19 19 31 1 1 1 32 32 36 20 20 20 21 21 22 23 23 23 34 34 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">42 3 25 26 25 26 26 5 24 27 24 27 27 7 24 29 24 29 29 9 25 28 25 28 28 13 27 30 27 30 30 11 26 31 26 31 31 15 28 32 28 32 32 17 29 33 29 33 33 34 37 38 37 38 38 19 31 35 31 35 35 32 36 39 36 39 39 21 22 33 22 33 33 34 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">107.0824 105.9436 106.7673 108.1622 109.3062 109.8639 116.2596 105.2947 107.7217 108.6739 107.7927 107.2048 119.31 105.9788 109.9129 109.188 108.2137 106.8359 116.1867 105.1237 107.3763 108.3626 108.4865 107.7527 118.9155 105.1166 108.9288 107.8062 107.5825 108.5254 118.1349 105.2706 107.9413 107.3023 107.7959 108.5454 119.1564 104.9979 107.812 109.2071 108.6604 107.3044 118.0996 105.3745 107.2721 107.8015 108.651 107.925 119.014 117.4514 107.4055 108.2108 109.2022 109.3603 104.4186 105.8866 110.0271 108.8922 107.4132 107.593 116.4803 111.2386 108.4187 106.4432 111.5385 109.91 109.136 108.0087 107.2662 112.116 107.62 111.353 110.2793 112.0209 108.8949 107.5551 111.5313 110.0283 106.5861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="111">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">42 42 42 2 2 2 3 3 3 26 26 26 2 2 2 3 3 3 25 25 25 4 4 4 5 5 5 24 24 24 6 6 6 7 7 7 24 24 24 8 8 8 9 9 9 25 25 25 12 12 12 13 13 13 27 27 27 10 10 10 11 11 11 26 26 26 14 14 14 15 15 15 28 28 28 16 16 16 17 17 17 29 29 29 30 30 30 37 37 37 38 38 38 18 18 18 19 19 19 31 31 31 1 1 1 32 32 32 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">36 36 36 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">34 40 41 4 5 27 4 5 27 4 5 27 6 7 29 6 7 29 6 7 29 8 9 28 8 9 28 8 9 28 10 11 31 10 11 31 10 11 31 12 13 30 12 13 30 12 13 30 14 15 32 14 15 32 14 15 32 16 17 33 16 17 33 16 17 33 34 37 38 34 37 38 34 37 38 18 19 35 18 19 35 18 19 35 1 36 39 1 36 39 1 36 39 20 21 22 20 21 22 20 21 22 23 40 41 23 40 41 23 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">-179.5506 56.6096 -58.5242 -174.8361 -61.6704 60.7699 -60.6607 52.505 174.9453 64.3896 177.5552 -60.0045 -175.4389 -60.1346 59.9713 69.3533 -175.3424 -55.2365 -55.4126 59.8918 179.9976 -60.562 52.5716 176.0737 -173.8988 -60.7653 62.7368 63.3708 176.5044 -59.9935 172.4526 59.2064 -64.9585 58.2583 -54.9879 -179.1529 -62.587 -175.8331 60.0019 53.7594 -59.6861 177.125 -59.5014 -172.9468 63.8642 176.6363 63.1909 -59.9981 -171.7928 -58.5018 63.9248 -58.4332 54.8577 177.2843 64.2816 177.5725 -60.0008 -54.5152 58.937 -177.1005 58.7803 172.2326 -63.8049 -177.4196 -63.9674 59.9951 176.4105 52.9561 -59.2443 63.1092 -60.3452 -172.5456 -60.0012 176.5443 64.344 173.1679 58.3544 -62.3186 59.8065 -55.0071 -175.6801 -64.5099 -179.3234 60.0036 176.2865 -62.527 58.6563 -61.1744 60.012 -178.8046 52.5198 173.7063 -65.1104 -55.4567 65.6871 -174.9101 58.8757 -179.9806 -60.5778 179.4528 -59.4034 59.9994 64.0496 -173.6001 -55.5368 -58.7643 63.586 -178.3507 179.6029 -58.0468 60.0165</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">241</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 25878 NPrTT= 137785 LenC2= 19321 LenP2D= 58377.</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= 373 RedAO= T EigKep= 1.46D-03 NBF= 373</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 373 1.00D-06 EigRej= -1.00D+00 NBFU= 373</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 17 out of a maximum of 241</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="120">0.00094 0.00289 0.00334 0.00443 0.00468 0.00492 0.00510 0.00572 0.00600 0.00666 0.01360 0.01805 0.02125 0.03170 0.03603 0.04143 0.04239 0.04309 0.04448 0.04549 0.04649 0.04832 0.05034 0.05185 0.05312 0.05494 0.05713 0.06052 0.06834 0.06944 0.06972 0.07115 0.07161 0.07405 0.07524 0.08232 0.08661 0.08839 0.08936 0.09019 0.10154 0.10788 0.11010 0.12544 0.13534 0.14668 0.14714 0.14900 0.15107 0.15244 0.15253 0.15428 0.15761 0.16000 0.16184 0.16876 0.18138 0.19997 0.20182 0.20297 0.20520 0.20649 0.20856 0.21315 0.21606 0.22020 0.22445 0.23434 0.24685 0.24840 0.24982 0.25037 0.25497 0.25885 0.26957 0.27762 0.28493 0.28671 0.29172 0.29357 0.29493 0.29742 0.29946 0.30009 0.30139 0.30439 0.31048 0.31564 0.32100 0.33859 0.33879 0.34100 0.34242 0.34659 0.36747 0.38753 0.41539 0.42303 0.46221 0.48527 0.51453 0.51708 0.51838 0.51975 0.52048 0.52145 0.52292 0.52353 0.52519 0.52556 0.52765 0.52860 0.53079 0.53103 0.53474 0.54207 0.54406 0.54694 0.55189 0.55800</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.30220721D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00185975 0.00000166 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000086 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="231">4.23285 2.65876 2.68187 2.67287 2.67954 2.66693 2.67563 2.66554 2.69487 2.66733 2.68146 2.69693 2.67009 2.70801 2.70630 2.67729 2.66767 2.66900 2.67085 2.64192 2.64359 2.63896 2.76261 1.86719 3.00342 2.97275 2.99047 3.00192 2.97983 2.97855 2.98872 2.89190 2.98509 2.92103 2.08722 2.08212 2.97767 2.89066 2.07881 2.10083 2.09295 1.92286 1.88273 1.90494 1.90327 1.82272 1.87335 2.06779 1.87309 1.86742 1.84463 1.84154 1.86543 2.15677 1.88225 1.90296 1.89269 1.88144 1.82652 2.06939 1.86325 1.88045 1.87920 1.83210 1.86408 2.12941 1.86762 1.83281 1.86905 1.87912 1.90646 2.09618 1.87830 1.87397 1.84898 1.83864 1.85787 2.15241 1.84221 1.85562 1.89250 1.81735 1.94494 2.09414 1.87155 1.84039 1.86644 1.88613 1.86661 2.12017 2.03739 1.84324 1.87775 1.88814 1.92531 1.88556 1.88332 1.90315 1.88112 1.84507 1.86311 2.07971 1.86512 1.91406 1.78267 1.99292 1.97182 1.92373 1.88614 1.89304 1.89727 1.89810 1.93975 1.94800 1.87864 1.93608 1.95356 1.88245 1.91148 1.90017 3.14120 1.08553 -1.04067 -3.01907 -1.02812 1.12019 -1.00951 0.98144 3.12975 1.07294 3.06389 -1.07098 3.11010 -1.13418 0.93418 1.07488 3.11378 -1.10103 -0.98110 1.05780 3.12617 -0.95890 1.02220 3.13991 -2.95039 -0.96929 1.14841 1.19526 -3.10682 -0.98911 3.01019 1.01176 -1.11980 1.00476 -0.99368 -3.12524 -1.09207 -3.09050 1.06112 0.91534 -1.07048 3.01799 -1.08041 -3.06623 1.02224 3.10028 1.11446 -1.08025 -2.96041 -1.01948 1.17044 -0.94365 0.99728 -3.09598 1.23822 -3.10403 -0.91411 -0.99437 1.00264 -3.11624 1.00166 2.99867 -1.12022 3.12441 -1.16176 1.00254 3.12785 1.02941 -0.98120 1.10763 -0.99081 -3.00142 -1.02091 -3.11935 1.15323 3.05470 1.03387 -1.06028 1.05425 -0.96658 -3.06073 -1.11909 -3.13992 1.04911 2.97214 -1.19145 1.02535 -1.23667 0.88292 3.09972 0.82233 2.94192 -1.12446 -1.15451 0.91920 3.04145 0.86487 2.93858 -1.22235 2.94982 -1.25966 0.86260 1.21144 -2.98168 -0.91621 -0.88091 1.20915 -3.00856 -3.12232 -1.03226 1.03321</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="231">4.23369 2.65952 2.68103 2.67306 2.67962 2.66723 2.67552 2.66577 2.69485 2.66734 2.68128 2.69675 2.67039 2.70786 2.70624 2.67709 2.66795 2.66912 2.67089 2.64181 2.64336 2.63942 2.76262 1.86716 3.00333 2.97266 2.99013 3.00200 2.97967 2.97871 2.98865 2.89213 2.98522 2.92090 2.08720 2.08204 2.97753 2.89065 2.07872 2.10084 2.09287 1.92285 1.88269 1.90476 1.90274 1.82313 1.87376 2.06778 1.87315 1.86715 1.84466 1.84146 1.86514 2.15730 1.88221 1.90302 1.89258 1.88139 1.82668 2.06938 1.86319 1.88061 1.87912 1.83218 1.86407 2.12933 1.86761 1.83292 1.86914 1.87896 1.90643 2.09618 1.87819 1.87401 1.84875 1.83887 1.85822 2.15215 1.84224 1.85576 1.89243 1.81734 1.94512 2.09390 1.87159 1.84044 1.86640 1.88572 1.86637 2.12075 2.03727 1.84337 1.87768 1.88789 1.92548 1.88573 1.88315 1.90331 1.88121 1.84502 1.86298 2.07977 1.86507 1.91391 1.78223 1.99292 1.97222 1.92390 1.88627 1.89297 1.89727 1.89814 1.94001 1.94762 1.87865 1.93615 1.95342 1.88238 1.91152 1.90026 -3.14113 1.08643 -1.03985 -3.01906 -1.02819 1.12002 -1.00943 0.98144 3.12965 1.07387 3.06473 -1.07024 3.10977 -1.13456 0.93396 1.07466 3.11351 -1.10115 -0.98218 1.05668 3.12520 -0.95902 1.02212 3.13982 -2.95046 -0.96932 1.14838 1.19518 -3.10686 -0.98916 3.00922 1.01080 -1.12128 1.00381 -0.99462 -3.12670 -1.09306 -3.09149 1.05962 0.91507 -1.07073 3.01793 -1.08056 -3.06636 1.02230 3.10009 1.11429 -1.08023 -2.95973 -1.01871 1.17127 -0.94294 0.99807 -3.09513 1.23867 -3.10349 -0.91351 -0.99426 1.00263 -3.11653 1.00169 2.99857 -1.12058 3.12490 -1.16140 1.00263 3.12836 1.03023 -0.98061 1.10804 -0.99009 -3.00093 -1.02045 -3.11859 1.15376 3.05411 1.03342 -1.06055 1.05374 -0.96694 -3.06091 -1.11925 -3.13993 1.04928 2.97155 -1.19226 1.02512 -1.23736 0.88201 3.09939 0.82180 2.94117 -1.12464 -1.15302 0.92101 3.04325 0.86614 2.94017 -1.22078 2.95095 -1.25821 0.86403 1.20952 -2.98356 -0.91799 -0.88265 1.20746 -3.01017 -3.12475 -1.03465 1.03092</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">0.000220 0.000034 0.007586 0.001860</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">-7.556713e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 23 24 24 25 26 27 28 29 30 31 32 32 32 33 34 34 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">34 24 24 25 25 26 26 27 27 29 29 28 28 30 30 31 31 33 33 35 35 35 36 42 25 26 27 29 28 30 31 32 33 34 37 38 35 36 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">2.2399 1.407 1.4192 1.4144 1.418 1.4113 1.4159 1.4105 1.4261 1.4115 1.419 1.4272 1.4129 1.433 1.4321 1.4168 1.4117 1.4124 1.4134 1.398 1.3989 1.3965 1.4619 0.9881 1.5893 1.5731 1.5825 1.5885 1.5769 1.5762 1.5816 1.5303 1.5796 1.5457 1.1045 1.1018 1.5757 1.5297 1.1001 1.1117 1.1075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">36 2 2 2 3 3 25 4 4 4 5 5 24 6 6 6 7 7 24 8 8 8 9 9 25 12 12 12 13 13 27 10 10 10 11 11 26 14 14 14 15 15 28 16 16 16 17 17 29 30 30 30 34 34 37 18 18 18 19 19 31 1 1 1 32 32 36 20 20 20 21 21 22 23 23 23 34 34 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">42 3 25 26 25 26 26 5 24 27 24 27 27 7 24 29 24 29 29 9 25 28 25 28 28 13 27 30 27 30 30 11 26 31 26 31 31 15 28 32 28 32 32 17 29 33 29 33 33 34 37 38 37 38 38 19 31 35 31 35 35 32 36 39 36 39 39 21 22 33 22 33 33 34 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">110.1719 107.8726 109.1452 109.0492 104.4344 107.3348 118.4754 107.32 106.9956 105.6893 105.5122 106.8815 123.5741 107.8448 109.0314 108.4433 107.7989 104.6521 118.5673 106.7561 107.742 107.6704 104.9718 106.8042 122.0059 107.0066 105.0122 107.0888 107.6657 109.2319 120.102 107.6188 107.3706 105.9388 105.3464 106.4481 123.3242 105.5507 106.3194 108.4324 104.1264 111.4366 119.9851 107.2321 105.4468 106.939 108.0674 106.9487 121.477 116.7339 105.6098 107.5873 108.1827 110.3122 108.0344 107.9061 109.0422 107.7803 105.7148 106.7484 119.1589 106.8634 109.6674 102.1393 114.186 112.9769 110.2218 108.0677 108.4632 108.7054 108.7531 111.1393 111.6119 107.6383 110.9294 111.9307 107.8565 109.5196 108.8716</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">42 42 42 2 2 2 3 3 3 26 26 26 2 2 2 3 3 3 25 25 25 4 4 4 5 5 5 24 24 24 6 6 6 7 7 7 24 24 24 8 8 8 9 9 9 25 25 25 12 12 12 13 13 13 27 27 27 10 10 10 11 11 11 26 26 26 14 14 14 15 15 15 28 28 28 16 16 16 17 17 17 29 29 29 30 30 30 37 37 37 38 38 38 18 18 18 19 19 19 31 31 31 1 1 1 32 32 32 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">36 36 36 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">34 40 41 4 5 27 4 5 27 4 5 27 6 7 29 6 7 29 6 7 29 8 9 28 8 9 28 8 9 28 10 11 31 10 11 31 10 11 31 12 13 30 12 13 30 12 13 30 14 15 32 14 15 32 14 15 32 16 17 33 16 17 33 16 17 33 34 37 38 34 37 38 34 37 38 18 19 35 18 19 35 18 19 35 1 36 39 1 36 39 1 36 39 20 21 22 20 21 22 20 21 22 23 40 41 23 40 41 23 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">-180.0225 62.1966 -59.6262 -172.9801 -58.9069 64.1821 -57.8409 56.2323 179.3213 61.4749 175.5482 -61.3628 178.1957 -64.9839 53.5248 61.5863 178.4066 -63.0847 -56.2128 60.6075 179.1163 -54.9411 58.5679 179.9033 -169.0451 -55.5361 65.7993 68.4836 -178.0074 -56.6721 172.4713 57.9694 -64.16 57.5683 -56.9336 -179.063 -62.571 -177.0728 60.7978 52.4449 -61.3342 172.9181 -61.9032 -175.6823 58.57 177.633 63.8538 -61.8939 -169.6189 -58.4117 67.0615 -54.0672 57.14 -177.3868 70.9447 -177.8481 -52.3749 -56.9732 57.4473 -178.5475 57.3908 171.8112 -64.1836 179.0156 -66.564 57.4413 179.2126 58.9807 -56.2184 63.4625 -56.7694 -171.9685 -58.4936 -178.7255 66.0754 175.0216 59.2363 -60.7496 60.4042 -55.3811 -175.367 -64.1191 -179.9044 60.1097 170.291 -68.2651 58.748 -70.8562 50.5877 177.6009 47.1159 168.5599 -64.427 -66.1484 52.6662 174.2625 49.5536 168.3681 -70.0356 169.0124 -72.1731 49.4232 69.4106 -170.8379 -52.4951 -50.4722 69.2793 -172.3779 -178.8959 -59.1444</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="7.0610"
                                 y3="-2.1097"
                                 z3="-0.6215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.2174"
                                 y3="1.2192"
                                 z3="-0.7244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.0750"
                                 y3="-0.2107"
                                 z3="-1.7251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.2174"
                                 y3="-2.2688"
                                 z3="-0.5063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.4662"
                                 y3="-0.9563"
                                 z3="-1.6992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-1.8169"
                                 y3="-1.1975"
                                 z3="0.8365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-0.5605"
                                 y3="0.3406"
                                 z3="1.7163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="1.1223"
                                 y3="-1.1371"
                                 z3="1.7756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="2.6533"
                                 y3="-1.9823"
                                 z3="0.4981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-1.8780"
                                 y3="2.2962"
                                 z3="0.4822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-3.1007"
                                 y3="1.0096"
                                 z3="1.7277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="3.4046"
                                 y3="0.2344"
                                 z3="1.8522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="1.7645"
                                 y3="1.3642"
                                 z3="1.0079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="2.7127"
                                 y3="1.0240"
                                 z3="-1.4844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="4.1239"
                                 y3="1.9237"
                                 z3="-0.1152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="-4.3096"
                                 y3="2.0025"
                                 z3="-0.4513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-2.8044"
                                 y3="1.1656"
                                 z3="-1.7711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-3.4707"
                                 y3="-1.3663"
                                 z3="-1.0187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-5.0865"
                                 y3="-0.1545"
                                 z3="-1.8147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="-5.8543"
                                 y3="-1.8072"
                                 z3="0.2223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="-4.4218"
                                 y3="-0.8552"
                                 z3="1.5660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a22"
                                 x3="-6.0433"
                                 y3="0.3085"
                                 z3="0.6875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="7.1511"
                                 y3="1.2420"
                                 z3="-0.4681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.3612"
                                 y3="-0.0100"
                                 z3="-0.5908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.7738"
                                 y3="-1.0253"
                                 z3="-0.5233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.2986"
                                 y3="0.0342"
                                 z3="0.6099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.7916"
                                 y3="-0.9313"
                                 z3="0.6047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.6220"
                                 y3="0.3378"
                                 z3="0.7434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.4326"
                                 y3="1.0498"
                                 z3="0.5407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.5158"
                                 y3="0.7420"
                                 z3="-0.4214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.4470"
                                 y3="0.9524"
                                 z3="-0.5891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.6118"
                                 y3="-0.2337"
                                 z3="-0.8625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.2757"
                                 y3="-0.3146"
                                 z3="-0.7289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.6816"
                                 y3="-0.6162"
                                 z3="0.1764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-5.1514"
                                 y3="-0.6785"
                                 z3="0.4444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="6.4972"
                                 y3="0.6085"
                                 z3="0.6242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.1030"
                                 y3="0.2005"
                                 z3="-1.7438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.1291"
                                 y3="-1.1439"
                                 z3="-1.2395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.2057"
                                 y3="-1.0702"
                                 z3="1.0519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.8697"
                                 y3="1.3433"
                                 z3="1.1356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.2695"
                                 y3="0.3039"
                                 z3="1.3404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.6471"
                                 y3="1.9959"
                                 z3="-0.1058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a37" order="S"/>
                           <bond atomRefs2="a32 a38" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 6 F 21 I 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">698.0094372000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H6F21IO/c14-4(15,1-3(35)2-36)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3,36H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,36,34,30,28,27,25,24,26,29,31,33,35,14,15,12,13,8,9,4,5,2,3,6,7,10,11,16,17,18,19,20,21,22,1,23/E:(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33,34)/rA:42IFFFFFFFFFFFFFFFFFFFFFOCCCCCCCCCCCCCHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;s2s3;s4s5s24;s6s7s24;s8s9s25;s12s13s27;s10s11s26;s14s15s28;s16s17s29;s30;s18s19s31;s1s32;s20s21s22s33;s23s34;s32;s32;s34;s36;s36;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 7.610981 0.000000 8.427255 2.171707 0.000000 6.846418 3.494812 2.718740 0.000000 5.813223 2.691196 2.648450 2.169140 0.000000 9.042952 3.523524 2.843587 2.662550 4.155322 0.000000 8.340056 2.708151 3.523049 3.514833 4.177930 2.172174 0.000000 6.477669 3.552604 4.235711 2.703083 3.496454 3.086171 2.240297 0.000000 4.549456 4.204488 4.688433 2.650379 2.700002 4.551166 4.148299 2.165717 0.000000 10.026756 2.646982 3.435335 5.119283 5.149848 3.512151 2.661425 4.739434 6.232054 0.000000 10.886180 4.131164 4.185023 5.171890 6.038624 2.704380 2.626844 4.737546 6.600901 2.168318 0.000000 4.998325 4.215085 5.749957 4.689006 4.217535 5.508725 3.968849 2.663789 2.704034 5.833848 6.552508 0.000000 6.540324 2.327103 4.244097 4.229067 3.578001 4.406599 2.637274 2.694121 3.499846 3.796418 4.930925 2.163150 0.000000 5.428847 2.615765 3.991127 4.245672 2.349785 5.553280 4.628753 4.222242 3.601621 5.153691 6.641793 3.497870 2.688192 0.000000 5.015098 4.015991 5.846025 5.743758 4.226917 6.777959 5.272969 4.685427 4.218488 6.043049 7.511771 2.691057 2.672295 2.162326 0.000000 12.092547 4.602377 4.121099 6.224207 6.608450 4.255817 4.638551 6.657455 8.078488 2.621137 2.682411 8.242643 6.279441 7.165016 8.440562 0.000000 10.458264 3.198395 2.210688 4.746167 4.769240 3.654993 4.228199 5.770657 6.696643 2.685858 3.514787 7.248939 5.351367 5.526359 7.163663 2.169770 0.000000 10.565373 4.513702 2.752052 3.831337 5.000416 2.491047 4.343155 5.381105 6.339047 4.266533 3.650276 7.620634 6.242600 6.645664 8.325765 3.517742 2.724074 0.000000 12.361565 5.586337 4.012894 5.857775 6.602583 4.336703 5.761750 7.239127 8.282174 4.645014 4.224586 9.257223 7.563711 7.894649 9.593679 2.667411 2.636768 2.170918 0.000000 12.946369 6.849882 5.402119 6.132656 7.616161 4.129113 5.905032 7.178769 8.513870 5.719825 4.216978 9.620392 8.289817 9.182702 10.658236 4.165771 4.702454 2.723238 2.733186 0.000000 11.756429 5.574159 4.737910 5.273980 6.733520 2.726691 4.045017 5.555218 7.243466 4.192477 2.291055 7.907065 6.596023 7.983572 9.142084 3.499791 4.223251 2.801158 3.515955 2.182634 0.000000 13.389692 6.482222 5.547451 6.874882 7.980517 4.489175 5.578580 7.390504 8.995248 4.619829 3.198820 9.519708 7.885360 9.049675 10.325946 2.678100 4.155696 3.512029 2.718610 2.174470 2.180647 0.000000 3.356418 6.938473 8.447432 7.771961 6.218217 9.384997 8.065538 6.858625 5.617816 9.139970 10.486894 4.520543 5.586499 4.558485 3.123010 11.485917 10.040698 10.951211 12.390416 13.375900 11.935989 13.277764 0.000000 7.713542 1.365123 1.355148 2.333259 2.337397 2.359323 2.342083 3.011806 3.763360 2.961515 3.730936 4.495468 2.993805 3.364006 4.907292 4.433901 2.957088 3.419304 4.883367 5.836541 4.674893 5.832817 7.616903 0.000000 6.380788 2.321164 2.350736 1.362410 1.366353 2.930944 2.943102 2.327852 2.343422 4.367543 4.921338 3.761775 3.005956 2.980382 4.481776 5.917239 4.377278 4.286897 6.063755 6.715579 5.602532 7.051093 6.768578 1.524341 0.000000 8.717544 2.341546 2.358431 2.974553 3.735927 1.355385 1.364842 2.931136 4.438050 2.338516 2.334191 4.868622 3.363017 4.632097 5.787874 3.750529 3.035895 3.054792 4.501386 4.929035 3.385194 4.753256 8.603389 1.523927 2.588730 0.000000 5.537036 2.978131 3.763592 2.345492 2.326900 3.625723 2.895817 1.364303 1.363265 4.888530 5.381712 2.348804 2.330799 3.005988 3.756182 6.851785 5.582529 5.524170 7.332474 7.705402 6.287784 7.932819 5.882038 2.629175 1.522214 3.237523 0.000000 5.249565 2.951848 4.479080 3.760082 2.996141 4.697834 3.327889 2.343047 2.333241 4.914627 5.845465 1.361099 1.363365 2.332850 2.346908 7.228113 6.037697 6.567339 8.136781 8.759009 7.191317 8.665530 4.774731 3.286417 2.622673 3.934603 1.522963 0.000000 10.072814 2.941373 2.926737 4.373993 4.923640 2.348817 2.321585 4.352565 5.921303 1.365473 1.362697 6.038031 4.234710 5.529540 6.646924 2.326979 2.344369 3.057273 3.747190 4.468989 2.938908 3.688934 9.638564 2.587309 3.964737 1.523873 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11.115530 9.643613 11.339030 3.382492 5.900243 4.703723 6.612184 3.446064 2.958571 7.943510 2.882784 9.036205 2.171952 9.676731 1.095033 10.382293 2.160771 3.072648 2.532788 0.000000 4.053370 5.951764 7.669901 6.905910 5.719708 8.101169 6.533766 5.394422 4.670252 7.833378 8.996111 2.796407 4.107239 4.114973 2.224676 10.323320 9.149890 9.961225 11.444911 12.174233 10.532503 11.966251 2.055262 6.605755 5.859216 7.305794 4.699634 3.422339 8.328759 2.885595 9.483053 2.839304 10.447686 2.189769 11.226312 1.093260 3.191358 3.854472 2.504573 0.000000 3.117369 7.404950 8.904650 7.730537 6.671249 9.223382 7.839104 6.328819 5.219721 9.401198 10.401397 3.899259 5.616032 5.409479 3.825875 11.839383 10.578630 11.122357 12.760702 13.339453 11.750783 13.328801 2.040765 7.877541 6.887254 8.603412 5.663423 4.685810 9.763536 4.169668 10.908111 3.493587 11.745475 2.173225 12.491865 1.096436 3.770504 4.314409 2.496128 1.755487 0.000000 4.179164 7.495757 9.141457 8.576043 7.032633 10.032598 8.568825 7.478527 6.413175 9.547955 10.947589 4.993541 6.020329 5.214732 3.523952 11.961693 10.615860 11.650891 13.026478 14.030646 12.513274 13.816790 0.972442 8.269929 7.519588 9.186188 6.584846 5.359297 10.144625 4.328915 11.153543 3.841452 12.160585 3.281142 13.086510 1.944235 3.518373 4.849736 4.086768 2.264092 2.257640 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2638019 0.0361925 0.0350695</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.35894 -24.35886 -24.35860 -24.35794 -24.35769 -24.35765 -24.35742 -24.35688 -24.35650 -24.35639 -24.35457 -24.35450 -24.35368 -24.34291 -24.32269 -24.32107 -18.77448 -10.21218 -10.16695 -10.16577 -10.16499 -10.16480 -10.16458 -10.16451 -10.16188 -10.14666 -10.12117 -9.97789 -9.96574 -9.94732 -1.29341 -1.28274 -1.27185 -1.26244 -1.25913 -1.25029 -1.24717 -1.23652 -1.23386 -1.21351 -1.19966 -1.19440 -1.19189 -1.18931 -1.18612 -1.18328 -1.18165 -1.18066 -1.17864 -1.17315 -1.14812 -0.96413 -0.85030 -0.83832 -0.81301 -0.79495 -0.77418 -0.74992 -0.72977 -0.70339 -0.69188 -0.67160 -0.65914 -0.64063 -0.63711 -0.62600 -0.61477 -0.61354 -0.61116 -0.60732 -0.60221 -0.59811 -0.59293 -0.59224 -0.58744 -0.58366 -0.57831 -0.56649 -0.56053 -0.55922 -0.55245 -0.54980 -0.54937 -0.54556 -0.54089 -0.52745 -0.50542 -0.48184 -0.48012 -0.47746 -0.47263 -0.46679 -0.46519 -0.46420 -0.45622 -0.45268 -0.45024 -0.44824 -0.44558 -0.44403 -0.43863 -0.43551 -0.43500 -0.43151 -0.43106 -0.42966 -0.42909 -0.42453 -0.42326 -0.42170 -0.42025 -0.41975 -0.41862 -0.41711 -0.41190 -0.40987 -0.40727 -0.40419 -0.40306 -0.39987 -0.39615 -0.39494 -0.39244 -0.38932 -0.38680 -0.38220 -0.37862 -0.37485 -0.37140 -0.36644 -0.36481 -0.35673 -0.35026 -0.34882 -0.32009 -0.29657 -0.24062 -0.23686 -0.22805</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.09468 -0.09001 -0.08335 -0.07452 -0.06861 -0.05286 -0.03549 -0.02263 -0.01077 0.01467 0.01659 0.02134 0.02867 0.03964 0.04786 0.05591 0.05920 0.06361 0.07501 0.08557 0.08800 0.09551 0.09868 0.10108 0.10832 0.11589 0.12011 0.12129 0.12770 0.13252 0.13654 0.14220 0.14657 0.14854 0.15540 0.16384 0.16556 0.17501 0.17828 0.18312 0.18952 0.19492 0.20371 0.20742 0.21658 0.21815 0.22717 0.22821 0.23551 0.24325 0.24850 0.26350 0.27709 0.28371 0.28905 0.29218 0.29779 0.30585 0.31782 0.32591 0.32962 0.33930 0.33991 0.34416 0.34880 0.35743 0.36310 0.37626 0.38516 0.39088 0.39749 0.40418 0.41076 0.42110 0.42574 0.43569 0.43984 0.45417 0.46989 0.47335 0.49525 0.50603 0.55605 0.56417 0.60482 0.62122 0.63138 0.63561 0.65111 0.66211 0.66772 0.68158 0.69881 0.70891 0.71733 0.72419 0.73163 0.73579 0.74203 0.74389 0.75186 0.76016 0.77928 0.78360 0.78824 0.79579 0.80474 0.80782 0.81791 0.82715 0.83301 0.84455 0.86110 0.87373 0.88247 0.88553 0.88880 0.90139 0.90559 0.91793 0.92020 0.92838 0.93779 0.95106 0.95551 0.96786 0.97357 0.98199 0.98288 0.99306 0.99453 0.99842 1.01163 1.01482 1.01817 1.03527 1.04576 1.04717 1.05938 1.06619 1.06855 1.07361 1.08440 1.08982 1.10027 1.10309 1.10790 1.11658 1.12330 1.13315 1.14175 1.15210 1.16911 1.17343 1.17721 1.18700 1.20413 1.22603 1.23160 1.25546 1.27833 1.28785 1.30215 1.32906 1.33587 1.35266 1.36254 1.38509 1.39702 1.42920 1.44680 1.70140 1.77973 1.80251 1.83104 1.84575 1.87598 1.93083 1.96926 1.97129 1.98114 2.00069 2.01512 2.04530 2.05676 2.06490 2.08347 2.09065 2.10232 2.11512 2.12379 2.12882 2.13825 13.05214 22.10249 22.17924 22.25766 22.32175 22.37130 22.40654 22.42303 22.43780 22.45070 22.46983 22.47831 22.57986 22.61558 41.47848 52.86897 52.87921 52.89739 52.90499 52.90843 52.93764 52.95286 52.95673 52.96109 52.97087 52.97585 52.97757 52.98915 52.99408 52.99538 53.00031 53.00739 53.00896 53.01567 53.01696 53.03152</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="373">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373</array>
                     <array dataType="xsd:string"
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                     </list>
                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.7081 11.4682 2.6678</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.8035 -3.2484 -3.5551 10.7081 11.4682 2.6678</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-286.2326 102.6902 28.2044 -101.2347 116.1503 98.9136 -121.6964 29.3447 9.5871 19.3800</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21420.7804 -2185.2194 -1475.3423 1391.9465 790.4215 722.3164 -47.9438 177.0838 -63.3112 -3814.3169 -3918.4884 -609.8935 118.0089 50.7217 212.7372</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="6.898129"
                                 y3="-2.261254"
                                 z3="-0.962875">
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                        <bondArray>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
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                           <bond atomRefs2="a9 a27" order="S"/>
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                           <bond atomRefs2="a11 a29" order="S"/>
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                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a37" order="S"/>
                           <bond atomRefs2="a32 a38" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a39" order="S"/>
                           <bond atomRefs2="a36 a40" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 6 F 21 I 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">698.0094372000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H6F21IO/c14-4(15,1-3(35)2-36)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3,36H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,36,34,30,28,27,25,24,26,29,31,33,35,14,15,12,13,8,9,4,5,2,3,6,7,10,11,16,17,18,19,20,21,22,1,23/E:(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33,34)/rA:42IFFFFFFFFFFFFFFFFFFFFFOCCCCCCCCCCCCCHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;s2s3;s4s5s24;s6s7s24;s8s9s25;s12s13s27;s10s11s26;s14s15s28;s16s17s29;s30;s18s19s31;s1s32;s20s21s22s33;s23s34;s32;s32;s34;s36;s36;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.352032 6.862197 1.589341 0.000000 8.782212 2.428780 2.412296 3.087604 3.864832 1.411276 1.415883 3.302714 4.740747 2.419634 2.393755 5.232331 3.653038 4.886350 6.133659 3.907616 3.241934 3.303452 4.778240 5.346255 3.699946 4.886826 8.907513 1.573114 2.717501 0.000000 5.423544 3.246465 3.897920 2.390693 2.412068 3.892370 3.186690 1.410542 1.426062 5.211450 5.694763 2.385181 2.415605 3.193527 3.867305 7.288024 6.064171 6.020244 7.895731 8.392425 6.734698 8.314441 5.899195 2.795005 1.582486 3.498006 0.000000 5.262778 3.332589 4.768327 3.889477 3.185972 4.998005 3.611943 2.413793 2.412538 5.291658 6.205022 1.427155 1.412949 2.409816 2.374261 7.712077 6.571008 7.100879 8.728948 9.476256 7.757698 9.092074 4.822524 3.530872 2.763306 4.232800 1.576859 0.000000 10.201152 3.050258 3.108682 4.566939 5.110366 2.435920 2.380354 4.800312 6.282767 1.411489 1.418965 6.509093 4.618681 5.799307 7.075651 2.387918 2.424664 3.200815 3.887810 4.767318 3.350279 3.782892 10.042167 2.718115 4.165009 1.588550 4.992550 5.483382 0.000000 4.533844 3.707208 5.242262 4.728485 3.244150 6.165873 4.904578 3.888203 3.083528 6.043522 7.337716 2.417256 2.438836 1.433015 1.432113 8.444392 7.034478 7.884747 9.387483 10.458491 8.931656 10.118122 3.637033 4.244532 3.495025 5.295827 2.732013 1.576178 6.415284 0.000000 11.095639 3.837470 3.197317 5.227887 5.689686 3.229418 3.894911 6.088024 7.299219 2.391590 2.405342 7.866167 5.966443 6.647322 8.223977 1.416763 1.411670 2.438421 2.387931 3.879133 3.259615 3.071899 11.090582 3.489357 4.994924 2.790220 6.126354 6.725856 1.581563 7.473804 0.000000 3.068449 4.839002 5.933217 5.051333 3.469065 7.024389 6.103051 4.593645 3.006039 7.374561 8.559613 3.134973 3.865972 2.404623 2.448425 9.629741 8.025451 8.615223 10.261584 11.281691 9.856828 11.192517 2.866969 5.158130 4.071201 6.357350 3.349430 2.690209 7.600958 1.530327 8.549787 0.000000 11.635902 4.946540 3.601126 5.319233 6.197989 3.302508 4.754823 6.606500 7.742672 3.888331 3.155294 8.717654 7.058666 7.678752 9.348413 2.409681 2.405866 1.412376 1.413352 2.418753 2.455561 2.460481 12.044916 4.223482 5.494428 3.522011 6.742593 7.625543 2.757828 8.442080 1.579640 9.356756 0.000000 2.239926 6.091854 7.126030 5.761219 4.636776 7.798837 6.830817 4.877503 3.232381 8.464578 9.425687 3.042616 4.586970 3.831856 3.097709 10.787971 9.311728 9.658427 11.444452 12.215222 10.649115 12.154283 2.415010 6.255435 5.001348 7.276329 3.919542 3.298546 8.623296 2.619054 9.696075 1.545742 10.441161 0.000000 12.552243 6.095993 4.866355 6.033564 7.305001 3.641138 5.182508 7.036915 8.451283 4.687149 3.164034 9.338599 7.810417 8.826999 10.296281 3.086463 3.877188 2.415964 2.400829 1.398043 1.398926 1.396477 13.039642 5.258155 6.396051 4.199092 7.461287 8.412939 3.454297 9.426730 2.720966 10.370244 1.575716 11.315643 0.000000 3.108617 6.942542 8.291236 7.097796 5.925055 8.885028 7.607934 5.840630 4.570847 9.135904 10.218248 3.485686 5.067070 4.511472 3.016667 11.614436 10.266625 10.853623 12.533275 13.366564 11.702806 13.109454 1.461913 7.309477 6.218306 8.231944 5.025662 4.026450 9.474185 3.253793 10.635400 2.581988 11.519591 1.529671 12.378869 0.000000 3.267016 5.305777 6.486290 5.932929 4.087145 7.866378 6.908519 5.629114 4.074316 7.875649 9.268840 4.056961 4.551421 2.586619 2.623219 10.115625 8.429137 9.259130 10.768165 11.988988 10.659515 11.863304 2.424931 5.818668 4.890206 7.102567 4.349710 3.569158 8.228216 2.114590 9.088876 1.104510 9.962680 2.162122 11.073339 2.743136 0.000000 3.048636 4.633913 5.316531 4.329645 2.701853 6.563599 5.999441 4.428440 2.546561 7.287209 8.355651 3.623791 4.191762 2.594020 3.368823 9.340506 7.603752 7.965052 9.693416 10.677322 9.381793 10.785825 3.815188 4.733313 3.509821 6.039497 3.095681 2.971814 7.344090 2.138887 8.165850 1.101809 8.825503 2.187628 9.864572 3.516941 1.785339 0.000000 2.695131 6.070879 6.981520 5.291781 4.608861 7.278251 6.364787 4.151537 2.619532 8.286392 8.997199 2.495307 4.381760 4.224123 3.510869 10.581277 9.229810 9.328064 11.219648 11.760492 10.101278 11.731434 3.379093 6.037087 4.696204 6.892651 3.424244 3.039407 8.319199 2.924394 9.465570 2.219683 10.129725 1.100060 10.876403 2.171016 3.103568 2.597770 0.000000 4.106481 6.561077 8.113427 7.030646 5.967752 8.510120 7.010822 5.444145 4.605021 8.524566 9.604813 2.867450 4.385796 4.315521 2.419510 11.086405 9.911031 10.607542 12.214181 13.024560 11.265810 12.600401 2.129370 7.003696 6.062555 7.776160 4.773338 3.554592 8.943010 2.996816 10.192081 2.884685 11.160420 2.149116 11.962701 1.111714 3.166456 3.900699 2.476074 0.000000 3.146296 7.916301 9.170991 7.744244 6.767466 9.589250 8.358540 6.389961 5.103961 10.059791 11.004745 4.078680 5.926948 5.575577 4.055670 12.535575 11.226494 11.654290 13.418351 14.111533 12.397379 13.904654 2.138521 8.180736 6.998750 9.036856 5.719835 4.852519 10.335651 4.275481 11.535119 3.523071 12.361707 2.167644 13.150208 1.107540 3.730388 4.326732 2.499993 1.805286 0.000000 4.263135 7.973332 9.522313 8.738142 7.219144 10.441927 9.028888 7.611582 6.383927 10.145404 11.528937 5.170470 6.285891 5.281479 3.692570 12.657468 11.264665 12.223170 13.706538 14.816444 13.229906 14.435655 0.988077 8.608288 7.709255 9.619028 6.692317 5.501087 10.694801 4.367479 11.783468 3.792493 12.803306 3.290092 13.783158 2.027242 3.321970 4.779375 4.153496 2.424654 2.421581 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2309200 0.0342468 0.0329490</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= 340 340 340 340 341 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 25878 NPrTT= 137785 LenC2= 18561 LenP2D= 55917.</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= 373 RedAO= T EigKep= 1.93D-03 NBF= 373</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 373 1.00D-06 EigRej= -1.00D+00 NBFU= 373</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= 338 338 339 339 340 MxSgAt= 42 MxSgA2= 42.</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">-2679.02235665784</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2678.26917671395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.753179943886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.41706921920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.147892505253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.57937254523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162303326026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.58731543556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007942890325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.59008140931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002765973753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.59030855146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000227142154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.59037591251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067361048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.59038600010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010087592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.59038731621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001316108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.59038743224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.59038744814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.59038744936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.59038744960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.59038744947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000126</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">-2679.59038745</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.664998825059e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.705102849383e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.354245320688e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      440497 IEndB=      440497 NGot=   939524096 MDV=   939239742</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939239742 LenY=   939100172</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">Fock matrices will be formed incrementally for  20 cycles.</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">5.41826986e-01 1.45468171e-01 6.12136718e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">53 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001552560 -0.007055358 -0.004113802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009593707 0.040687849 -0.010002403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008145329 -0.029383328 -0.034854276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018423028 -0.042327952 0.007897529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016519131 -0.001725071 -0.038808607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018749321 -0.045241839 0.006968627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008160128 0.026285219 0.031723628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010265470 -0.013311318 0.039094229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030381053 -0.036282994 -0.011908193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018687404 0.038819354 -0.008174153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015270654 0.003299539 0.038010182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028918739 -0.013091875 0.039468422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022632622 0.036188320 0.013727044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025102068 0.014525146 -0.040366118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014704217 0.047895746 0.021030044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028769432 0.031982146 0.010902638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008016643 0.013380737 -0.037375794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029553342 -0.038181143 -0.008837181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028451717 0.010212150 -0.032632569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018412291 -0.038082851 -0.013937650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019129183 -0.019637632 0.035386217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030565683 0.035085070 0.006255762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000097414 -0.001335738 -0.029420367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006695961 0.004924360 0.013339260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001161414 0.002126879 -0.000262681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002755428 0.005436545 -0.008284260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001492215 0.009207302 0.002023587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001137078 0.005444354 -0.016771140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003237483 -0.001557613 -0.005694750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036084877 -0.036531074 -0.006470221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000752748 -0.003461381 0.002764871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000234997 -0.019409959 -0.010842477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003745991 0.002841845 0.002678620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003644385 0.024384909 0.004794605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005592208 0.003110207 0.004370361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004904817 -0.010709272 0.019957285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001485494 0.007685281 -0.000316599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002637538 -0.004400030 -0.000004654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003941120 -0.005016702 0.003686342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012653741 0.000398181 0.006121978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001539153 -0.009685366 0.009923383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009332752 0.012507358 -0.001046719</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047895746</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020146992</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">-2679.69639783557</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.69644632150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048485930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.69644531641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001005099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.69644702298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001706570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.69644704697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.69644705478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.69644705542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.69644705539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-2679.69644706</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.660857113053e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.656183477839e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.113040119098e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      440497 IEndB=      440497 NGot=   939524096 MDV=   939239742</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939239742 LenY=   939100172</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">Fock matrices will be formed incrementally for  20 cycles.</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="373">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373</array>
                     <array dataType="xsd:string" dictRef="x:label" size="373">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="373">-24.365939 -24.363988 -24.362439 -24.362388 -24.361564 -24.361513 -24.361272 -24.361117 -24.360870 -24.360208 -24.360125 -24.359148 -24.358822 -24.358666 -24.358328 -24.358200 -24.357949 -24.349021 -24.348108 -24.322217 -24.320501 -18.783582 -10.218886 -10.179456 -10.178730 -10.177393 -10.176562 -10.176018 -10.174654 -10.171826 -10.156884 -10.129952 -9.984952 -9.978045 -9.957594 -1.257183 -1.246427 -1.238485 -1.230627 -1.225844 -1.218403 -1.213928 -1.206996 -1.203568 -1.179255 -1.177268 -1.175964 -1.173348 -1.171925 -1.170671 -1.167917 -1.167068 -1.165197 -1.164740 -1.155908 -1.126072 -0.952941 -0.829055 -0.818130 -0.801067 -0.786342 -0.766273 -0.741103 -0.719872 -0.696514 -0.680988 -0.660443 -0.643484 -0.637209 -0.625915 -0.611340 -0.595427 -0.594598 -0.592493 -0.589924 -0.584971 -0.579419 -0.577290 -0.576018 -0.568728 -0.568298 -0.563788 -0.553557 -0.548984 -0.546637 -0.541272 -0.539712 -0.538670 -0.533903 -0.529654 -0.513747 -0.502046 -0.473459 -0.462608 -0.460857 -0.458671 -0.454201 -0.453011 -0.451127 -0.446026 -0.444356 -0.441714 -0.439726 -0.436590 -0.435701 -0.431445 -0.430059 -0.428037 -0.424145 -0.422730 -0.421930 -0.420443 -0.419211 -0.416618 -0.416190 -0.414347 -0.413452 -0.410955 -0.410273 -0.407628 -0.406240 -0.404542 -0.403225 -0.402394 -0.400530 -0.398738 -0.398066 -0.394891 -0.392953 -0.391047 -0.387091 -0.383697 -0.377982 -0.374857 -0.369277 -0.367580 -0.361046 -0.357118 -0.350566 -0.318897 -0.303221 -0.246295 -0.239106 -0.231997 -0.116431 -0.114606 -0.099316 -0.098847 -0.092819 -0.081880 -0.072911 -0.055678 -0.049881 -0.027809 -0.025384 -0.007213 0.002338 0.005460 0.008287 0.013769 0.016962 0.024004 0.025864 0.034085 0.039930 0.041603 0.044799 0.054019 0.059654 0.069050 0.070902 0.086249 0.091381 0.094054 0.100381 0.106382 0.109219 0.117515 0.123300 0.124920 0.128751 0.131370 0.151213 0.156228 0.162962 0.169944 0.184042 0.196554 0.198852 0.203767 0.214330 0.219922 0.224641 0.239293 0.241644 0.255982 0.260822 0.270343 0.273406 0.286741 0.291029 0.293795 0.300461 0.311939 0.320488 0.323339 0.327005 0.328033 0.331846 0.340595 0.350533 0.369541 0.378207 0.384667 0.392440 0.399084 0.410597 0.419272 0.423236 0.430516 0.443197 0.451320 0.464139 0.476399 0.493782 0.498181 0.552604 0.560484 0.604652 0.610190 0.633009 0.638844 0.643057 0.657067 0.660227 0.677526 0.690877 0.711051 0.717283 0.720964 0.726748 0.734979 0.741129 0.749649 0.757369 0.757730 0.769009 0.772498 0.776744 0.779683 0.793322 0.797529 0.805700 0.809258 0.817916 0.820083 0.842051 0.848512 0.855938 0.861622 0.864832 0.875955 0.880691 0.896412 0.904437 0.911098 0.919193 0.933892 0.939270 0.945212 0.957021 0.962992 0.970820 0.975413 0.977886 0.984034 0.988914 1.004327 1.008357 1.014547 1.019200 1.024041 1.036307 1.039933 1.046319 1.046728 1.060968 1.072715 1.075293 1.083836 1.088837 1.096682 1.097226 1.101965 1.109983 1.122803 1.125342 1.130042 1.136107 1.139843 1.155603 1.170250 1.175974 1.199860 1.210260 1.222336 1.232007 1.253418 1.261970 1.274611 1.285809 1.297461 1.335339 1.346059 1.395790 1.642234 1.741027 1.765167 1.786628 1.812310 1.831234 1.879596 1.927310 1.943348 1.951205 1.960882 1.968958 1.980049 2.007160 2.020142 2.047860 2.061907 2.066328 2.072392 2.084502 2.096631 2.112286 12.961251 22.091166 22.177068 22.256194 22.308594 22.348072 22.378709 22.400723 22.406288 22.425675 22.431614 22.458021 22.574200 22.600620 41.454364 52.845379 52.857427 52.871407 52.877613 52.880432 52.914435 52.925944 52.937539 52.942558 52.946207 52.952286 52.953109 52.960323 52.965893 52.969704 52.976448 52.981131 52.985939 52.987281 52.993381 53.001661</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="373">37.166024 37.165890 37.166332 37.166160 37.166190 37.166246 37.166180 37.166221 37.166228 37.166189 37.166209 37.166385 37.166242 37.166263 37.166492 37.166141 37.166336 37.166572 37.166221 37.166638 37.166766 29.118998 15.964961 15.960741 15.960574 15.960867 15.960897 15.961149 15.960851 15.960939 15.960797 15.962075 15.959953 15.959621 15.954834 3.207185 3.180622 3.247746 3.345356 3.390420 3.496923 3.480518 3.621960 3.562493 3.776611 3.800878 3.532230 3.837106 3.846812 3.840457 3.927899 3.915693 3.921187 3.915667 3.881632 3.888672 2.534487 2.374009 2.302297 2.195541 2.022239 2.132909 2.271633 2.202736 2.173831 2.223054 2.162854 2.078827 1.072158 2.325274 2.484423 2.491919 2.535763 2.531851 2.528531 2.610603 2.577744 2.430173 2.559704 2.123109 2.618888 2.747265 2.281271 2.834147 2.757289 2.720527 2.884282 2.817538 2.964883 2.606508 2.619148 1.689278 1.752108 2.937906 2.979341 2.980207 2.972704 3.014267 2.871393 2.483896 3.121184 2.342473 2.844245 3.202035 3.113857 3.160697 1.961269 3.122514 3.260285 3.152792 3.197190 3.265872 3.273752 3.273826 3.335950 3.352872 3.298648 3.344296 3.226479 3.372245 3.417197 3.336494 3.438399 3.481298 3.460338 3.495163 3.280249 3.509844 3.424462 2.886439 3.083393 3.082953 2.889640 2.621391 3.123831 3.090544 2.893658 1.960431 2.652678 1.672529 1.876197 1.734693 0.649788 0.948709 3.110266 3.230701 2.770037 3.072874 2.148008 3.241819 3.214961 3.239587 3.319912 3.253865 3.403616 4.287556 3.338532 4.371233 3.626823 1.435345 4.107143 0.843488 3.734417 3.241005 0.995531 3.530262 3.517218 0.824136 3.613390 3.293433 3.345047 1.724065 3.103739 2.846237 2.695081 2.533683 3.193745 2.902588 1.915836 1.568332 2.223972 2.354885 2.342486 2.263651 2.667916 1.446158 1.837860 2.008597 1.767512 1.992924 1.922270 1.980669 1.762276 1.810361 1.816036 1.615131 2.028216 1.890901 1.729373 1.920597 1.698499 1.935212 1.954067 2.102294 2.062681 1.889880 2.151383 2.051851 1.987971 1.850668 1.910027 2.339148 2.092885 2.040559 1.875694 2.218100 2.074584 2.051873 2.211810 2.291003 1.942165 2.029068 2.070930 2.013698 2.027061 2.031809 2.174328 2.420103 2.496273 2.723783 2.867244 2.542615 2.861185 2.952452 2.992290 2.982048 3.023046 2.906713 2.846457 3.033123 2.830926 2.796135 2.957520 2.868760 2.839900 3.059949 3.118041 2.685785 3.141287 2.536367 3.060764 2.780947 2.919580 2.982644 3.254441 3.172335 3.213577 3.307968 3.206318 3.254359 3.281400 3.135732 3.275897 3.178431 3.366772 3.097681 3.166362 3.299635 3.266511 3.282303 3.214274 3.360324 3.261289 3.417319 3.282831 3.342218 3.340147 3.365814 3.462634 3.386221 3.408684 3.342920 3.448961 3.406091 3.409268 3.313517 3.464369 3.416161 3.503271 3.390247 3.341143 3.375974 3.352299 3.503206 3.217975 3.529839 3.300483 3.278756 3.507404 3.493523 3.387727 3.634241 3.397306 3.717997 3.549364 3.494074 3.729381 3.603208 3.674888 3.709651 3.599107 3.583780 3.506170 3.578071 3.240151 4.689142 6.246171 6.275165 6.304308 6.281852 6.369692 6.403591 6.463674 6.506328 6.453714 6.535981 6.491867 6.293539 6.436943 6.490351 6.564418 6.600969 6.592841 6.634319 6.547442 6.604939 6.562986 2.885686 57.418109 57.409207 57.404501 57.401479 57.395641 57.388060 57.385423 57.379969 57.376839 57.376103 57.396497 57.379620 57.377830 105.851823 135.444502 135.442400 135.440935 135.440635 135.437049 135.432901 135.431047 135.437814 135.427796 135.435605 135.431205 135.432607 135.429813 135.430137 135.429108 135.427814 135.426145 135.426863 135.429358 135.430066 135.428257</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.660857113053D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14877.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Sep  7 04:48:27 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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">I F F F F F F F F F F F F F F F F F F F F F O C C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.107821 -0.096606 -0.099119 -0.096564 -0.103588 -0.097262 -0.103584 -0.104007 -0.109838 -0.093285 -0.097787 -0.120658 -0.113208 -0.131950 -0.133562 -0.097606 -0.099673 -0.104238 -0.104290 -0.100607 -0.110675 -0.107885 -0.424057 0.163275 0.219087 0.155363 0.216032 0.203746 0.224749 0.245068 0.235006 -0.439680 0.157212 -0.619093 0.340848 -0.302044 0.320612 0.274827 0.313473 0.237913 0.231781 0.364052</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     </list>
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                  </module>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H6F21I1O1)]</scalar>
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                        id="a20"
                        x3="-6.3374587"
                        y3="-1.84220241"
                        z3="-0.01404055"/>
                  <atom elementType="F"
                        id="a21"
                        x3="-4.72430678"
                        y3="-1.28045309"
                        z3="1.47149507"/>
                  <atom elementType="F"
                        id="a22"
                        x3="-6.28461468"
                        y3="0.2517484"
                        z3="0.85420231"/>
                  <atom elementType="O"
                        id="a23"
                        x3="7.36653619"
                        y3="1.1120129"
                        z3="-0.56461358"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.38001018"
                        y3="-0.05298018"
                        z3="-0.55519467"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.85254148"
                        y3="-1.03567982"
                        z3="-0.35240418"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.40495291"
                        y3="0.11824911"
                        z3="0.6258477"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.958042"
                        y3="-0.83453628"
                        z3="0.76189929"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.80428055"
                        y3="0.49162746"
                        z3="0.86985045"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.6259143"
                        y3="1.11610037"
                        z3="0.43339715"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.74241888"
                        y3="0.929687"
                        z3="-0.31856779"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.72198022"
                        y3="0.940898"
                        z3="-0.69322908"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.7674666"
                        y3="-0.05448424"
                        z3="-0.88653391"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.58335601"
                        y3="-0.37824251"
                        z3="-0.80796346"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.8153842"
                        y3="-0.61477126"
                        z3="0.10203308"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-5.4945895"
                        y3="-0.8079527"
                        z3="0.40359938"/>
                  <atom elementType="C"
                        id="a36"
                        x3="6.82132919"
                        y3="0.42270894"
                        z3="0.60363215"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.3023836"
                        y3="0.4980361"
                        z3="-1.67933152"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.21058865"
                        y3="-0.87825768"
                        z3="-1.3611565"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.36270137"
                        y3="-1.14721319"
                        z3="0.95157107"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.27828045"
                        y3="1.13183682"
                        z3="1.26555618"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.61191121"
                        y3="-0.08269061"
                        z3="1.19201572"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.02337583"
                        y3="1.79394849"
                        z3="-0.28208611"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">698.0094372000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H6F21IO/c14-4(15,1-3(35)2-36)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3,36H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,36,34,30,28,27,25,24,26,29,31,33,35,14,15,12,13,8,9,4,5,2,3,6,7,10,11,16,17,18,19,20,21,22,1,23/E:(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33,34)/rA:42IFFFFFFFFFFFFFFFFFFFFFOCCCCCCCCCCCCCHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;s2s3;s4s5s24;s6s7s24;s8s9s25;s12s13s27;s10s11s26;s14s15s28;s16s17s29;s30;s18s19s31;s1s32;s20s21s22s33;s23s34;s32;s32;s34;s36;s36;s23;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170066</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Sep-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H6F21IO)]</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="6.89813"
                        y3="-2.26125"
                        z3="-0.96288"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.09804"
                        y3="1.21438"
                        z3="-0.93571"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.09042"
                        y3="-0.59898"
                        z3="-1.65578"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.3197"
                        y3="-2.32753"
                        z3="-0.13378"/>
                  <atom elementType="F"
                        id="a5"
                        x3="1.52562"
                        y3="-1.06227"
                        z3="-1.60014"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-1.9155"
                        y3="-1.14903"
                        z3="0.97949"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-0.69819"
                        y3="0.6281"
                        z3="1.74176"/>
                  <atom elementType="F"
                        id="a8"
                        x3="1.35072"
                        y3="-1.05811"
                        z3="2.01522"/>
                  <atom elementType="F"
                        id="a9"
                        x3="2.8845"
                        y3="-1.89935"
                        z3="0.55818"/>
                  <atom elementType="F"
                        id="a10"
                        x3="-2.08915"
                        y3="2.40919"
                        z3="0.25423"/>
                  <atom elementType="F"
                        id="a11"
                        x3="-3.31789"
                        y3="1.10616"
                        z3="1.67216"/>
                  <atom elementType="F"
                        id="a12"
                        x3="3.63614"
                        y3="0.30717"
                        z3="2.01473"/>
                  <atom elementType="F"
                        id="a13"
                        x3="1.91304"
                        y3="1.54557"
                        z3="1.17207"/>
                  <atom elementType="F"
                        id="a14"
                        x3="2.8771"
                        y3="1.34667"
                        z3="-1.3820"/>
                  <atom elementType="F"
                        id="a15"
                        x3="4.37185"
                        y3="2.12551"
                        z3="0.15553"/>
                  <atom elementType="F"
                        id="a16"
                        x3="-4.63023"
                        y3="2.01197"
                        z3="-0.50589"/>
                  <atom elementType="F"
                        id="a17"
                        x3="-3.09843"
                        y3="1.13537"
                        z3="-1.9447"/>
                  <atom elementType="F"
                        id="a18"
                        x3="-3.72913"
                        y3="-1.46152"
                        z3="-1.11062"/>
                  <atom elementType="F"
                        id="a19"
                        x3="-5.44188"
                        y3="-0.17993"
                        z3="-1.91303"/>
                  <atom elementType="F"
                        id="a20"
                        x3="-6.33746"
                        y3="-1.8422"
                        z3="-0.01404"/>
                  <atom elementType="F"
                        id="a21"
                        x3="-4.72431"
                        y3="-1.28045"
                        z3="1.4715"/>
                  <atom elementType="F"
                        id="a22"
                        x3="-6.28462"
                        y3="0.25175"
                        z3="0.8542"/>
                  <atom elementType="O"
                        id="a23"
                        x3="7.36654"
                        y3="1.11201"
                        z3="-0.56461"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.38001"
                        y3="-0.05298"
                        z3="-0.5552"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.85254"
                        y3="-1.03568"
                        z3="-0.3524"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.40495"
                        y3="0.11825"
                        z3="0.62585"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.95804"
                        y3="-0.83454"
                        z3="0.7619"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.80428"
                        y3="0.49163"
                        z3="0.86985"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.62591"
                        y3="1.1161"
                        z3="0.4334"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.74242"
                        y3="0.92969"
                        z3="-0.31857"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.72198"
                        y3="0.9409"
                        z3="-0.69323"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.76747"
                        y3="-0.05448"
                        z3="-0.88653"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.58336"
                        y3="-0.37824"
                        z3="-0.80796"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.81538"
                        y3="-0.61477"
                        z3="0.10203"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-5.49459"
                        y3="-0.80795"
                        z3="0.4036"/>
                  <atom elementType="C"
                        id="a36"
                        x3="6.82133"
                        y3="0.42271"
                        z3="0.60363"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.30238"
                        y3="0.49804"
                        z3="-1.67933"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.21059"
                        y3="-0.87826"
                        z3="-1.36116"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.3627"
                        y3="-1.14721"
                        z3="0.95157"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.27828"
                        y3="1.13184"
                        z3="1.26556"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.61191"
                        y3="-0.08269"
                        z3="1.19202"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.02338"
                        y3="1.79395"
                        z3="-0.28209"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
               </bondArray>
               <formula concise="C 13 H 6 F 21 I 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">698.0094372000003</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/C13H6F21IO/c14-4(15,1-3(35)2-36)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3,36H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,36,34,30,28,27,25,24,26,29,31,33,35,14,15,12,13,8,9,4,5,2,3,6,7,10,11,16,17,18,19,20,21,22,1,23/E:(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33,34)/rA:42IFFFFFFFFFFFFFFFFFFFFFOCCCCCCCCCCCCCHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;s2s3;s4s5s24;s6s7s24;s8s9s25;s12s13s27;s10s11s26;s14s15s28;s16s17s29;s30;s18s19s31;s1s32;s20s21s22s33;s23s34;s32;s32;s34;s36;s36;s23;/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-9193.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=000170066-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">000170066</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">127 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">126.9004000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000382 0.000108 0.088937 0.026471</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.481510e-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">5108.2412259975</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">373</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">883</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">373</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">144</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="6.898129"
                                 y3="-2.261254"
                                 z3="-0.962875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.098044"
                                 y3="1.214377"
                                 z3="-0.935714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.090421"
                                 y3="-0.598982"
                                 z3="-1.655779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.319704"
                                 y3="-2.327528"
                                 z3="-0.133779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.525624"
                                 y3="-1.062273"
                                 z3="-1.600138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-1.915496"
                                 y3="-1.149026"
                                 z3="0.979485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-0.698188"
                                 y3="0.628101"
                                 z3="1.741759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="1.350722"
                                 y3="-1.058115"
                                 z3="2.015216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="2.8845"
                                 y3="-1.899348"
                                 z3="0.558175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-2.089145"
                                 y3="2.409189"
                                 z3="0.254228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-3.317888"
                                 y3="1.106162"
                                 z3="1.672161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="3.636138"
                                 y3="0.307167"
                                 z3="2.014734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="1.913043"
                                 y3="1.545566"
                                 z3="1.172069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="2.877099"
                                 y3="1.346671"
                                 z3="-1.381995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="4.371851"
                                 y3="2.125512"
                                 z3="0.155527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="-4.630235"
                                 y3="2.011971"
                                 z3="-0.505894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-3.098434"
                                 y3="1.135371"
                                 z3="-1.944701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-3.729127"
                                 y3="-1.461523"
                                 z3="-1.110623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-5.441876"
                                 y3="-0.179928"
                                 z3="-1.913033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="-6.337459"
                                 y3="-1.842202"
                                 z3="-0.014041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="-4.724307"
                                 y3="-1.280453"
                                 z3="1.471495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a22"
                                 x3="-6.284615"
                                 y3="0.251748"
                                 z3="0.854202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="7.366536"
                                 y3="1.112013"
                                 z3="-0.564614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.38001"
                                 y3="-0.05298"
                                 z3="-0.555195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.852541"
                                 y3="-1.03568"
                                 z3="-0.352404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.404953"
                                 y3="0.118249"
                                 z3="0.625848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.958042"
                                 y3="-0.834536"
                                 z3="0.761899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.804281"
                                 y3="0.491627"
                                 z3="0.86985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.625914"
                                 y3="1.1161"
                                 z3="0.433397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.742419"
                                 y3="0.929687"
                                 z3="-0.318568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.72198"
                                 y3="0.940898"
                                 z3="-0.693229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.767467"
                                 y3="-0.054484"
                                 z3="-0.886534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.583356"
                                 y3="-0.378243"
                                 z3="-0.807963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.815384"
                                 y3="-0.614771"
                                 z3="0.102033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-5.494589"
                                 y3="-0.807953"
                                 z3="0.403599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="6.821329"
                                 y3="0.422709"
                                 z3="0.603632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.302384"
                                 y3="0.498036"
                                 z3="-1.679332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.210589"
                                 y3="-0.878258"
                                 z3="-1.361157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.362701"
                                 y3="-1.147213"
                                 z3="0.951571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.27828"
                                 y3="1.131837"
                                 z3="1.265556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.611911"
                                 y3="-0.082691"
                                 z3="1.192016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.023376"
                                 y3="1.793948"
                                 z3="-0.282086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a37" order="S"/>
                           <bond atomRefs2="a32 a38" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a39" order="S"/>
                           <bond atomRefs2="a36 a40" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 6 F 21 I 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">698.0094372000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H6F21IO/c14-4(15,1-3(35)2-36)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3,36H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,36,34,30,28,27,25,24,26,29,31,33,35,14,15,12,13,8,9,4,5,2,3,6,7,10,11,16,17,18,19,20,21,22,1,23/E:(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33,34)/rA:42IFFFFFFFFFFFFFFFFFFFFFOCCCCCCCCCCCCCHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;s2s3;s4s5s24;s6s7s24;s8s9s25;s12s13s27;s10s11s26;s14s15s28;s16s17s29;s30;s18s19s31;s1s32;s20s21s22s33;s23s34;s32;s32;s34;s36;s36;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 7.636878 0.000000 8.189029 2.284560 0.000000 6.630797 3.638313 2.700520 0.000000 5.541432 2.768136 2.657334 2.281517 0.000000 9.093393 3.648014 2.815655 2.761221 4.301545 0.000000 8.565480 2.854219 3.633572 3.645475 4.355569 2.284968 0.000000 6.410171 3.929556 4.432402 2.700479 3.619585 3.427708 2.667609 0.000000 4.307411 4.437491 4.732076 2.690784 2.684316 4.876520 4.541423 2.276646 0.000000 10.201249 2.761763 3.700631 5.328188 5.343807 3.635526 2.705510 5.191913 6.587338 0.000000 11.074742 4.298990 4.352506 5.318244 6.234554 2.744517 2.663872 5.157296 6.981667 2.284343 0.000000 5.109161 4.695347 6.052614 4.749364 4.404195 5.832056 4.354756 2.662165 2.748678 6.347972 7.008154 0.000000 6.625779 2.801188 4.649366 4.386892 3.825709 4.685683 2.825742 2.793968 3.631532 4.195925 5.273121 2.283150 0.000000 5.418622 2.817768 4.427385 4.647370 2.770755 5.896953 4.801756 4.433268 3.781660 5.335705 6.911120 3.632420 2.737189 0.000000 5.184267 4.504043 6.367112 6.027699 4.620102 7.136683 5.519390 4.766670 4.309737 6.467974 7.903881 2.702647 2.723129 2.281414 0.000000 12.303352 4.814304 4.546383 6.593301 6.967277 4.423580 4.735825 7.180061 8.538261 2.681922 2.699383 8.808680 6.771084 7.587506 9.027066 0.000000 10.603411 3.352875 2.669002 5.191799 5.131303 3.894698 4.428148 6.347229 7.160266 2.734331 3.623631 7.856049 5.915861 6.005687 7.822819 2.277061 0.000000 10.658329 4.673144 2.829124 4.254083 5.292583 2.784863 4.657167 5.978166 6.834957 4.419816 3.808676 8.194098 6.788766 7.183441 8.949626 3.639073 2.799521 0.000000 12.550316 5.795684 4.379149 6.401073 7.030113 4.662742 6.042598 7.895679 8.853915 4.758293 4.361074 9.903280 8.160271 8.474541 10.290930 2.728227 2.687515 2.284701 0.000000 13.276170 7.183861 5.636693 6.675904 8.059285 4.584904 6.402078 7.990044 9.239871 6.016184 4.544660 10.402324 8.997478 9.846232 11.421945 4.243958 4.804651 2.854961 2.677946 0.000000 11.915081 5.939184 4.842455 5.395861 6.967365 2.854604 4.463771 6.103363 7.688376 4.694601 2.777447 8.527173 7.220142 8.533789 9.801656 3.841741 4.488882 2.773176 3.630577 2.263766 0.000000 13.542588 6.698417 5.831243 7.158617 8.291578 4.589887 5.669000 7.833394 9.422713 4.755680 3.193830 9.988556 8.305215 9.494021 10.842482 2.772223 4.332020 3.650528 2.924747 2.267436 2.272279 0.000000 3.428841 7.278679 8.697026 7.853273 6.317918 9.677430 8.401982 6.896013 5.515215 9.579304 10.916048 4.606157 5.739741 4.569269 3.242518 12.030623 10.555604 11.403287 12.943831 14.029611 12.492322 13.751619 0.000000 7.616691 1.406956 1.419185 2.416766 2.396251 2.431929 2.416838 3.257720 3.912249 3.104607 3.864693 4.781599 3.285861 3.640245 5.275522 4.725555 3.276085 3.675470 5.242359 6.243826 4.948442 6.078126 7.833663 0.000000 6.198697 2.443823 2.380041 1.414420 1.417952 3.073891 3.091674 2.419569 2.388291 4.570409 5.106743 3.892941 3.179861 3.291578 4.757801 6.274756 4.781117 4.663467 6.541220 7.243001 5.872628 7.352031 6.862197 1.589341 0.000000 8.782212 2.428780 2.412296 3.087604 3.864832 1.411276 1.415882 3.302714 4.740747 2.419633 2.393755 5.232331 3.653038 4.886351 6.133659 3.907617 3.241934 3.303452 4.778240 5.346255 3.699946 4.886826 8.907513 1.573115 2.717500 0.000000 5.423544 3.246464 3.897920 2.390694 2.412067 3.892370 3.186690 1.410542 1.426062 5.211449 5.694763 2.385181 2.415605 3.193526 3.867305 7.288024 6.064171 6.020244 7.895730 8.392426 6.734698 8.314441 5.899195 2.795005 1.582486 3.498006 0.000000 5.262777 3.332589 4.768326 3.889477 3.185971 4.998005 3.611944 2.413793 2.412538 5.291659 6.205023 1.427155 1.412950 2.409815 2.374261 7.712078 6.571008 7.100879 8.728948 9.476256 7.757698 9.092074 4.822524 3.530872 2.763306 4.232800 1.576858 0.000000 10.201151 3.050257 3.108682 4.566939 5.110366 2.435919 2.380353 4.800312 6.282767 1.411489 1.418965 6.509093 4.618680 5.799307 7.075651 2.387919 2.424664 3.200815 3.887810 4.767318 3.350279 3.782892 10.042166 2.718115 4.165008 1.588550 4.992549 5.483382 0.000000 4.533844 3.707207 5.242261 4.728485 3.244150 6.165873 4.904579 3.888203 3.083528 6.043522 7.337716 2.417256 2.438836 1.433015 1.432113 8.444392 7.034478 7.884747 9.387483 10.458492 8.931657 10.118122 3.637033 4.244531 3.495026 5.295828 2.732013 1.576178 6.415284 0.000000 11.095639 3.837470 3.197317 5.227887 5.689686 3.229418 3.894910 6.088024 7.299218 2.391590 2.405342 7.866167 5.966443 6.647322 8.223977 1.416764 1.411670 2.438421 2.387931 3.879133 3.259615 3.071900 11.090582 3.489357 4.994924 2.790220 6.126354 6.725856 1.581563 7.473804 0.000000 3.068450 4.839002 5.933217 5.051333 3.469065 7.024389 6.103051 4.593645 3.006039 7.374561 8.559614 3.134973 3.865972 2.404622 2.448425 9.629742 8.025451 8.615224 10.261585 11.281691 9.856829 11.192518 2.866968 5.158130 4.071202 6.357350 3.349430 2.690208 7.600958 1.530327 8.549787 0.000000 11.635902 4.946541 3.601127 5.319232 6.197990 3.302507 4.754823 6.606500 7.742672 3.888331 3.155294 8.717654 7.058666 7.678752 9.348413 2.409682 2.405867 1.412376 1.413352 2.418753 2.455561 2.460480 12.044916 4.223483 5.494428 3.522011 6.742593 7.625543 2.757828 8.442080 1.579641 9.356756 0.000000 2.239927 6.091853 7.126029 5.761219 4.636775 7.798837 6.830816 4.877502 3.232381 8.464578 9.425687 3.042615 4.586970 3.831855 3.097709 10.787970 9.311727 9.658427 11.444452 12.215222 10.649115 12.154283 2.415010 6.255435 5.001349 7.276329 3.919542 3.298545 8.623296 2.619053 9.696074 1.545741 10.441160 0.000000 12.552243 6.095992 4.866354 6.033563 7.305000 3.641137 5.182508 7.036915 8.451282 4.687149 3.164034 9.338599 7.810417 8.826999 10.296281 3.086463 3.877187 2.415963 2.400829 1.398043 1.398925 1.396478 13.039641 5.258154 6.396050 4.199091 7.461286 8.412939 3.454296 9.426730 2.720966 10.370244 1.575715 11.315642 0.000000 3.108617 6.942542 8.291235 7.097796 5.925054 8.885028 7.607934 5.840629 4.570846 9.135904 10.218248 3.485685 5.067070 4.511471 3.016667 11.614436 10.266625 10.853623 12.533275 13.366564 11.702806 13.109454 1.461913 7.309476 6.218306 8.231944 5.025662 4.026450 9.474184 3.253793 10.635400 2.581987 11.519590 1.529670 12.378868 0.000000 3.267016 5.305777 6.486290 5.932929 4.087145 7.866379 6.908520 5.629114 4.074316 7.875650 9.268841 4.056961 4.551422 2.586619 2.623219 10.115625 8.429138 9.259130 10.768165 11.988989 10.659515 11.863305 2.424930 5.818669 4.890207 7.102567 4.349710 3.569158 8.228216 2.114590 9.088876 1.104510 9.962681 2.162122 11.073339 2.743136 0.000000 3.048635 4.633913 5.316531 4.329645 2.701853 6.563599 5.999441 4.428440 2.546561 7.287210 8.355651 3.623792 4.191763 2.594020 3.368823 9.340507 7.603752 7.965052 9.693416 10.677323 9.381793 10.785826 3.815188 4.733314 3.509822 6.039497 3.095682 2.971814 7.344090 2.138888 8.165850 1.101809 8.825503 2.187628 9.864572 3.516941 1.785339 0.000000 2.695131 6.070878 6.981520 5.291781 4.608860 7.278251 6.364787 4.151536 2.619532 8.286392 8.997198 2.495307 4.381760 4.224122 3.510869 10.581277 9.229810 9.328064 11.219647 11.760491 10.101277 11.731434 3.379094 6.037087 4.696204 6.892650 3.424244 3.039406 8.319198 2.924394 9.465569 2.219682 10.129725 1.100060 10.876402 2.171016 3.103568 2.597770 0.000000 4.106481 6.561076 8.113426 7.030645 5.967752 8.510120 7.010822 5.444144 4.605020 8.524565 9.604813 2.867449 4.385796 4.315520 2.419509 11.086405 9.911031 10.607542 12.214181 13.024559 11.265810 12.600401 2.129370 7.003696 6.062555 7.776159 4.773337 3.554592 8.943009 2.996816 10.192080 2.884685 11.160419 2.149116 11.962700 1.111714 3.166456 3.900699 2.476074 0.000000 3.146296 7.916301 9.170991 7.744244 6.767466 9.589250 8.358540 6.389961 5.103960 10.059791 11.004745 4.078679 5.926948 5.575576 4.055670 12.535575 11.226494 11.654290 13.418351 14.111533 12.397379 13.904654 2.138522 8.180735 6.998750 9.036856 5.719834 4.852519 10.335650 4.275481 11.535119 3.523071 12.361707 2.167644 13.150207 1.107540 3.730388 4.326732 2.499993 1.805286 0.000000 4.263135 7.973332 9.522313 8.738142 7.219144 10.441927 9.028888 7.611581 6.383927 10.145405 11.528938 5.170470 6.285891 5.281479 3.692570 12.657468 11.264665 12.223170 13.706538 14.816444 13.229906 14.435655 0.988077 8.608288 7.709255 9.619028 6.692317 5.501086 10.694801 4.367479 11.783468 3.792493 12.803306 3.290092 13.783157 2.027242 3.321970 4.779375 4.153496 2.424654 2.421581 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H6F21IO</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="6.206912"
                                 y3="-1.50592"
                                 z3="-0.218008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.889266"
                                 y3="1.136935"
                                 z3="-1.208702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.873187"
                                 y3="-0.914951"
                                 z3="-1.410882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-0.361075"
                                 y3="-2.00909"
                                 z3="0.540831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="0.771323"
                                 y3="-1.077794"
                                 z3="-1.207221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-2.736937"
                                 y3="-0.803801"
                                 z3="1.266709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-1.722404"
                                 y3="1.227898"
                                 z3="1.519699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="0.466279"
                                 y3="-0.102563"
                                 z3="2.265136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="2.124721"
                                 y3="-1.150365"
                                 z3="1.109803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-3.221688"
                                 y3="2.383664"
                                 z3="-0.41321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-4.371449"
                                 y3="1.400679"
                                 z3="1.298518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="2.610094"
                                 y3="1.434781"
                                 z3="1.907714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="0.808672"
                                 y3="2.21421"
                                 z3="0.741462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="1.878936"
                                 y3="1.42299"
                                 z3="-1.65034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="3.236346"
                                 y3="2.740003"
                                 z3="-0.374501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="-5.68438"
                                 y3="1.538309"
                                 z3="-1.056039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-4.025201"
                                 y3="0.461466"
                                 z3="-2.18411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-4.43593"
                                 y3="-1.858224"
                                 z3="-0.671609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-6.23262"
                                 y3="-1.025418"
                                 z3="-1.810994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="-7.034186"
                                 y3="-2.186673"
                                 z3="0.465049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a21"
                                 x3="-5.536476"
                                 y3="-1.079533"
                                 z3="1.751806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a22"
                                 x3="-7.212025"
                                 y3="0.059064"
                                 z3="0.722542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="6.337867"
                                 y3="1.877036"
                                 z3="-0.761518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.25813"
                                 y3="-0.019649"
                                 z3="-0.497522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.05411"
                                 y3="-0.779243"
                                 z3="-0.021025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.336716"
                                 y3="0.36335"
                                 z3="0.581668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.094492"
                                 y3="-0.170013"
                                 z3="1.004015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.80639"
                                 y3="1.213747"
                                 z3="0.749278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.63924"
                                 y3="1.141439"
                                 z3="0.11103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.740975"
                                 y3="1.402722"
                                 z3="-0.505783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.672257"
                                 y3="0.554608"
                                 z3="-0.932928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.874781"
                                 y3="0.409856"
                                 z3="-0.771492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.399636"
                                 y3="-0.825825"
                                 z3="-0.686777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.934796"
                                 y3="0.250543"
                                 z3="0.342197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-6.309085"
                                 y3="-0.997757"
                                 z3="0.588457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="5.818786"
                                 y3="1.482041"
                                 z3="0.54681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.383058"
                                 y3="0.775678"
                                 z3="-1.681312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.416242"
                                 y3="-0.564348"
                                 z3="-1.005269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.504368"
                                 y3="-0.07222"
                                 z3="1.301721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.187228"
                                 y3="2.286368"
                                 z3="0.982814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.632045"
                                 y3="1.239682"
                                 z3="1.25851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.916273"
                                 y3="2.673152"
                                 z3="-0.672405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a37" order="S"/>
                           <bond atomRefs2="a32 a38" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a39" order="S"/>
                           <bond atomRefs2="a36 a40" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 6 F 21 I 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">698.0094372000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H6F21IO/c14-4(15,1-3(35)2-36)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3,36H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,36,34,30,28,27,25,24,26,29,31,33,35,14,15,12,13,8,9,4,5,2,3,6,7,10,11,16,17,18,19,20,21,22,1,23/E:(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33,34)/rA:42IFFFFFFFFFFFFFFFFFFFFFOCCCCCCCCCCCCCHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;s2s3;s4s5s24;s6s7s24;s8s9s25;s12s13s27;s10s11s26;s14s15s28;s16s17s29;s30;s18s19s31;s1s32;s20s21s22s33;s23s34;s32;s32;s34;s36;s36;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2309200 0.0342468 0.0329490</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= 25878 NPrTT= 137785 LenC2= 18561 LenP2D= 55917.</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= 373 RedAO= T EigKep= 1.93D-03 NBF= 373</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 373 1.00D-06 EigRej= -1.00D+00 NBFU= 373</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= 341 341 341 341 341 MxSgAt= 42 MxSgA2= 42.</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">-2679.02734743691</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2676.72481445254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.302532984362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2678.23895415542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.514139702881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.59587120467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.356917049241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.68390431056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088033105899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.69300395552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009099644957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.69594262981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002938674291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.69627444801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000331818202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.69632380532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049357309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.69633132656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007521233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.69633161595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000289392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.69633173992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.69633174366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.69633174407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2679.69633174434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</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">-2679.69633174</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.660857467360e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.656183622180e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.113041196699e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      441097 IEndB=      441097 NGot=   939524096 MDV=   939239142</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939239142 LenY=   939099572</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">Fock matrices will be formed incrementally for  20 cycles.</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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523299 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 590000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 3.30D-14 1.00D-09 XBig12= 2.10D+02 3.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 3.30D-14 1.00D-09 XBig12= 7.67D+01 9.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 3.30D-14 1.00D-09 XBig12= 5.59D-01 9.22D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 3.30D-14 1.00D-09 XBig12= 1.13D-03 2.65D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">122 vectors produced by pass 4 Test12= 3.30D-14 1.00D-09 XBig12= 4.64D-07 4.63D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 3.30D-14 1.00D-09 XBig12= 1.00D-10 7.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.30D-14 1.00D-09 XBig12= 4.98D-14 2.24D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 659 with 129 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 177.71 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">211.367 -14.535 178.535 -1.355 5.789 143.214</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">295.986 -37.771 329.130 -6.390 15.591 263.159</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">PT9250.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Sep  7 05:27:20 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="144">-24.36592 -24.36397 -24.36242 -24.36238 -24.36158 -24.36150 -24.36127 -24.36111 -24.36087 -24.36021 -24.36011 -24.35915 -24.35881 -24.35867 -24.35834 -24.35821 -24.35795 -24.34905 -24.34809 -24.32221 -24.32052 -18.78358 -10.21889 -10.17945 -10.17873 -10.17739 -10.17656 -10.17601 -10.17465 -10.17183 -10.15689 -10.12995 -9.98494 -9.97804 -9.95758 -1.25719 -1.24642 -1.23848 -1.23063 -1.22584 -1.21840 -1.21393 -1.20699 -1.20357 -1.17925 -1.17727 -1.17596 -1.17335 -1.17192 -1.17067 -1.16791 -1.16707 -1.16520 -1.16474 -1.15591 -1.12607 -0.95294 -0.82905 -0.81813 -0.80106 -0.78634 -0.76627 -0.74110 -0.71987 -0.69651 -0.68098 -0.66044 -0.64348 -0.63719 -0.62591 -0.61133 -0.59542 -0.59459 -0.59249 -0.58992 -0.58497 -0.57942 -0.57729 -0.57602 -0.56872 -0.56830 -0.56379 -0.55355 -0.54898 -0.54663 -0.54127 -0.53971 -0.53867 -0.53390 -0.52965 -0.51374 -0.50204 -0.47345 -0.46260 -0.46085 -0.45867 -0.45420 -0.45301 -0.45112 -0.44602 -0.44436 -0.44171 -0.43972 -0.43658 -0.43569 -0.43144 -0.43005 -0.42804 -0.42414 -0.42272 -0.42192 -0.42044 -0.41921 -0.41661 -0.41619 -0.41435 -0.41345 -0.41095 -0.41028 -0.40762 -0.40624 -0.40454 -0.40322 -0.40239 -0.40053 -0.39874 -0.39806 -0.39489 -0.39295 -0.39104 -0.38709 -0.38369 -0.37798 -0.37485 -0.36927 -0.36758 -0.36104 -0.35711 -0.35057 -0.31889 -0.30321 -0.24629 -0.23908 -0.23197</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.11644 -0.11459 -0.09931 -0.09884 -0.09281 -0.08189 -0.07290 -0.05569 -0.04989 -0.02781 -0.02539 -0.00721 0.00234 0.00547 0.00829 0.01377 0.01696 0.02400 0.02587 0.03409 0.03996 0.04161 0.04480 0.05403 0.05966 0.06905 0.07090 0.08626 0.09138 0.09406 0.10039 0.10639 0.10922 0.11752 0.12331 0.12492 0.12875 0.13138 0.15122 0.15623 0.16298 0.16996 0.18405 0.19657 0.19886 0.20382 0.21433 0.21994 0.22473 0.23933 0.24161 0.25599 0.26083 0.27042 0.27340 0.28675 0.29104 0.29380 0.30048 0.31195 0.32048 0.32332 0.32708 0.32804 0.33183 0.34060 0.35053 0.36953 0.37821 0.38467 0.39246 0.39912 0.41060 0.41929 0.42324 0.43050 0.44320 0.45133 0.46414 0.47641 0.49382 0.49820 0.55263 0.56052 0.60467 0.61021 0.63304 0.63885 0.64303 0.65709 0.66022 0.67754 0.69089 0.71105 0.71730 0.72097 0.72677 0.73498 0.74112 0.74965 0.75738 0.75774 0.76903 0.77248 0.77674 0.77972 0.79334 0.79754 0.80571 0.80926 0.81791 0.82010 0.84208 0.84852 0.85593 0.86163 0.86485 0.87597 0.88071 0.89642 0.90443 0.91109 0.91919 0.93392 0.93927 0.94522 0.95702 0.96300 0.97081 0.97543 0.97790 0.98403 0.98889 1.00432 1.00838 1.01454 1.01922 1.02404 1.03630 1.03995 1.04633 1.04672 1.06097 1.07271 1.07531 1.08385 1.08882 1.09665 1.09723 1.10197 1.10998 1.12280 1.12534 1.13002 1.13609 1.13985 1.15559 1.17025 1.17597 1.19984 1.21026 1.22234 1.23205 1.25344 1.26198 1.27465 1.28580 1.29745 1.33531 1.34605 1.39580 1.64223 1.74103 1.76517 1.78664 1.81229 1.83123 1.87961 1.92731 1.94336 1.95123 1.96088 1.96898 1.98007 2.00719 2.02015 2.04789 2.06194 2.06634 2.07240 2.08449 2.09663 2.11229 12.96131 22.09117 22.17707 22.25619 22.30860 22.34808 22.37871 22.40073 22.40629 22.42567 22.43162 22.45803 22.57421 22.60064 41.45436 52.84538 52.85744 52.87141 52.87762 52.88043 52.91444 52.92595 52.93755 52.94256 52.94621 52.95228 52.95312 52.96033 52.96589 52.96970 52.97645 52.98114 52.98594 52.98728 52.99338 53.00166</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">I F F F F F F F F F F F F F F F F F F F F F O C C C C C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">0.079259 -0.104835 -0.125225 -0.113703 -0.125127 -0.114534 -0.121324 -0.117024 -0.134522 -0.110431 -0.123927 -0.146903 -0.126746 -0.160838 -0.157457 -0.117580 -0.118284 -0.123145 -0.121971 -0.120107 -0.126871 -0.120528 -0.444066 0.183694 0.277650 0.185929 0.247577 0.232395 0.277109 0.267495 0.267722 -0.419752 0.206437 -0.582087 0.374712 -0.280402 0.323136 0.284537 0.320132 0.231350 0.232903 0.365349</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">I F F F F F F F F F F F F F F F F F F F F F O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.079259 -0.104835 -0.125225 -0.113703 -0.125127 -0.114534 -0.121324 -0.117024 -0.134522 -0.110431 -0.123927 -0.146903 -0.126746 -0.160838 -0.157457 -0.117580 -0.118284 -0.123145 -0.121971 -0.120107 -0.126871 -0.120528 -0.078717 0.183694 0.277650 0.185929 0.247577 0.232395 0.277109 0.267495 0.267722 0.187922 0.206437 -0.261955 0.374712 0.183851</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">8.59825588e-01 4.34096912e-01 5.18052216e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.11366937e+02 -1.45353029e+01 1.78534718e+02 -1.35520815e+00 5.78946533e+00 1.43214430e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.4770 -3.9387 -2.1724 -0.0007 -0.0003 0.0002 8.3687 15.1939 23.2321</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">-1.6827 14.8918 23.0799 24.5391 34.6119 36.8640 44.8881 54.0463 72.3498 82.5535 89.0508 98.7805 100.9176 112.3355 119.3174 128.2110 133.1764 136.5183 147.8499 154.5741 160.0616 186.5906 187.8382 193.8852 198.7473 204.5426 217.1765 225.9782 240.7247 243.4273 245.3359 251.2969 263.0841 268.1194 277.3128 281.8931 288.1494 292.9103 297.7230 299.6466 302.7080 303.4279 308.7935 320.5700 322.2904 331.5151 336.0406 348.5411 373.9430 396.0800 407.4965 417.5386 430.7843 437.8579 462.0973 482.1198 499.7546 512.4172 516.2319 534.3482 547.3702 565.2335 576.6090 582.1264 584.7648 589.6534 593.7995 616.9363 654.3030 664.3277 754.2546 827.6467 838.9886 858.2446 888.9347 917.7966 947.1652 960.8188 963.5644 982.1777 986.3031 1009.3519 1011.1194 1015.0319 1020.3069 1021.8304 1026.8555 1034.5645 1038.6337 1048.4903 1058.9347 1067.0764 1078.2636 1086.5336 1091.1694 1092.6578 1101.2535 1120.8822 1126.3968 1147.5820 1148.8733 1151.3491 1154.6848 1171.0550 1175.9612 1189.0935 1208.0282 1219.1832 1286.5294 1336.0224 1359.6912 1407.9754 1444.2975 1466.8325 2954.0805 3019.2742 3039.0751 3100.3701 3112.7748 3602.5458</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">17.2477 17.0537 17.9560 18.6925 14.2333 7.6571 14.7540 17.3215 15.0530 9.4820 14.7823 11.6412 11.3162 15.2447 17.3056 15.0612 17.9340 8.9240 15.5142 11.6531 14.7685 12.0414 16.7281 1.5619 11.9813 4.0076 12.9415 14.0260 17.1310 9.2357 13.9845 14.2829 13.2734 17.4255 13.1255 10.5774 16.7340 3.6999 15.1913 16.7583 15.6551 18.0814 12.3784 14.0053 10.1390 18.2756 11.7226 5.7577 7.6886 9.4120 17.7841 13.4154 17.4442 15.2700 17.8367 15.5232 6.5817 13.9681 17.4341 6.6237 11.0712 12.1092 17.0320 12.5431 4.9983 12.9746 10.0205 16.8555 16.8817 4.5842 13.4493 4.2489 6.4492 8.7475 3.9706 7.5215 5.1074 2.4146 6.3401 12.9719 7.7350 9.6378 6.8261 12.1552 11.0598 12.2917 10.5497 12.6133 12.7204 12.3977 7.4975 4.7818 11.7266 11.8411 4.7206 4.5556 2.6200 11.4076 11.5862 10.3103 9.7412 10.1919 1.2227 4.7866 11.0185 12.3279 1.4278 1.1090 1.4833 1.3083 1.3857 1.3869 1.0916 1.0724 1.0588 1.1021 1.0605 1.0923 1.0956 1.0669</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0000 0.0022 0.0056 0.0066 0.0100 0.0061 0.0175 0.0298 0.0464 0.0381 0.0691 0.0669 0.0679 0.1133 0.1452 0.1459 0.1874 0.0980 0.1998 0.1640 0.2229 0.2470 0.3477 0.0346 0.2788 0.0988 0.3596 0.4220 0.5849 0.3224 0.4959 0.5314 0.5413 0.7381 0.5947 0.4952 0.8186 0.1870 0.7934 0.8865 0.8452 0.9808 0.6954 0.8480 0.6205 1.1834 0.7799 0.4121 0.6334 0.8700 1.7399 1.3780 1.9073 1.7249 2.2440 2.1259 0.9685 2.1609 2.7374 1.1143 1.9544 2.2794 3.3364 2.5043 1.0070 2.6579 2.0817 3.7798 4.2582 1.1920 4.5080 1.7148 2.6746 3.7963 1.8486 3.7329 2.6996 1.3134 3.4682 7.3728 4.4334 5.7852 4.1118 7.3786 6.7836 7.5617 6.5540 7.9542 8.0849 8.0301 4.9534 3.2080 8.0329 8.2363 3.3115 3.2045 1.8721 8.4443 8.6611 8.0000 7.5754 7.9601 0.9605 3.8675 8.9776 10.2700 1.2277 0.9712 1.4465 1.3759 1.5094 1.6199 1.3416 1.3595 5.4438 5.9196 5.7708 6.1859 6.2546 8.1585</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.0645 0.0629 0.1957 0.0234 0.4165 1.5832 0.1777 0.0428 0.0671 1.0454 0.0989 0.2648 0.1117 0.7886 1.5328 1.2888 0.2969 7.1282 0.3149 0.8002 0.7350 31.3177 19.1522 101.1226 11.7434 37.1865 0.7168 12.0045 0.7411 1.1705 0.8998 0.5328 1.3354 0.3220 2.1759 0.5686 1.7400 0.2113 0.1349 0.0646 0.3502 0.1895 0.8319 0.1308 0.6004 0.7010 0.4735 3.5201 10.3152 6.4468 5.9776 5.2665 1.4372 0.9766 8.8837 1.6893 24.7436 26.2318 0.6485 14.1573 15.3013 5.9387 7.2009 14.3332 5.4377 6.9484 22.2278 1.6821 48.9730 8.1024 347.3005 21.2480 5.9794 184.2267 2.9737 1.7310 205.7875 48.2200 63.2801 44.8843 107.9160 132.7479 29.8938 8.1630 85.5200 54.7058 30.7905 0.9696 50.3706 98.4505 190.0256 31.7575 186.8071 375.6442 19.9953 219.1290 107.1289 0.6207 67.6977 2.2386 8.5347 0.3253 16.7867 24.0866 1.7916 46.2146 7.0631 21.4880 28.2205 34.5408 9.7358 0.4869 14.8629 14.7797 32.4618 31.8706 11.0040 1.3073 0.1407 14.1832</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,36,34,30,28,27,25,24,26,29,31,33,35,14,15,12,13,8,9,4,5,2,3,6,7,10,11,16,17,18,19,20,21,22,1,23/E:(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33,34)/rA:42IFFFFFFFFFFFFFFFFFFFFFOCCCCCCCCCCCCCHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;s2s3;s4s5s24;s6s7s24;s8s9s25;s12s13s27;s10s11s26;s14s15s28;s16s17s29;s30;s18s19s31;s1s32;s20s21s22s33;s23s34;s32;s32;s34;s36;s36;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
