<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297648</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.78917"
                        y3="-0.50133"
                        z3="2.59587"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.41765"
                        y3="1.87528"
                        z3="-0.99487"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.90593"
                        y3="1.47365"
                        z3="1.19015"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.60237"
                        y3="1.75574"
                        z3="-0.32117"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.42293"
                        y3="0.42849"
                        z3="-1.00019"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.98624"
                        y3="-0.03363"
                        z3="1.52811"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.12091"
                        y3="1.67149"
                        z3="-0.37321"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.45725"
                        y3="1.39623"
                        z3="1.13048"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.80393"
                        y3="0.1970"
                        z3="-0.13083"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.50137"
                        y3="-0.05169"
                        z3="1.20681"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.33431"
                        y3="-0.7682"
                        z3="-0.79104"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.63881"
                        y3="-1.01764"
                        z3="0.57341"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.15196"
                        y3="0.21349"
                        z3="-0.58961"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.51694"
                        y3="-0.2919"
                        z3="2.15855"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.85959"
                        y3="-1.57659"
                        z3="-1.78874"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.46612"
                        y3="-2.07244"
                        z3="0.93072"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.44011"
                        y3="1.69113"
                        z3="-0.0735"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.19554"
                        y3="-0.02686"
                        z3="0.35148"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.81905"
                        y3="-0.27514"
                        z3="1.70919"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.69436"
                        y3="-2.64745"
                        z3="-1.42305"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.99337"
                        y3="-2.89172"
                        z3="-0.08318"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.49923"
                        y3="0.4622"
                        z3="-1.95677"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.55605"
                        y3="-0.01277"
                        z3="-0.09289"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.81155"
                        y3="0.46954"
                        z3="-2.35328"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.85399"
                        y3="0.22974"
                        z3="-1.40954"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.18653"
                        y3="0.60341"
                        z3="-2.06935"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.21748"
                        y3="-0.24889"
                        z3="2.59012"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.56164"
                        y3="2.6078"
                        z3="-0.55325"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.09598"
                        y3="2.17147"
                        z3="1.83091"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.26496"
                        y3="-0.48986"
                        z3="3.19919"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.63947"
                        y3="-1.38891"
                        z3="-2.83746"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.71223"
                        y3="-2.26512"
                        z3="1.97287"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.11292"
                        y3="-3.28743"
                        z3="-2.1990"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.64528"
                        y3="-3.7220"
                        z3="0.18606"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.69707"
                        y3="0.6403"
                        z3="-2.6736"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.35322"
                        y3="-0.19822"
                        z3="0.6285"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.08087"
                        y3="0.65693"
                        z3="-3.39311"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.88696"
                        y3="0.24183"
                        z3="-1.75588"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <formula concise="C21H13FO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.2213031999998</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/C21H13FO3/c22-15-9-14-16(11-6-2-1-5-10(11)15)18-13-8-4-3-7-12(13)17(14)19-20(18)25-21(23)24-19/h1-9,17-20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,20,23,22,16,15,14,18,13,12,11,10,19,9,6,5,8,7,17,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,23.1/rA:38FOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s5;s3s6s7;s5;s6s9;s5;s6s11;s9;s10;s11;s12;s2s3s4;s13;s1s14s18;s15;s16s20;s13;s18;s22;s23s24;s5;s6;s7;s8;s14;s15;s16;s20;s21;s22;s23;s24;s25;/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-23941.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=000297648.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000297648</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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="43">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 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 3 3 4 5 5 5 5 6 6 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 18 18 20 20 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">19 7 17 8 17 17 7 9 11 26 8 10 12 27 8 28 29 10 13 14 12 15 16 18 22 19 30 20 31 21 32 19 23 21 33 34 24 35 25 36 25 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3336 1.4524 1.3886 1.452 1.389 1.1901 1.5574 1.5214 1.5187 1.1089 1.5571 1.522 1.5184 1.108 1.5652 1.1054 1.1055 1.3938 1.4241 1.4124 1.4201 1.3874 1.3873 1.4256 1.4323 1.3776 1.0889 1.4062 1.0879 1.4061 1.088 1.4307 1.4313 1.3944 1.0894 1.0894 1.3709 1.0904 1.3715 1.091 1.4265 1.0904 1.0896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">7 8 7 7 7 9 9 11 8 8 8 10 10 12 2 2 2 5 5 8 3 3 3 6 6 7 5 5 10 6 6 9 5 5 12 6 6 11 9 9 18 10 10 19 11 11 20 12 12 21 2 2 3 13 13 19 1 1 14 15 15 21 16 16 20 13 13 24 18 18 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">17 17 9 11 26 11 26 26 10 12 27 12 27 27 5 8 28 8 28 28 6 7 29 7 29 29 10 13 13 9 14 14 12 15 15 11 16 16 18 22 22 19 30 30 20 31 31 21 32 32 3 4 4 19 23 23 14 18 18 21 33 33 20 34 34 24 35 35 25 36 36 25 37 37 24 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">110.7802 110.7722 104.6439 107.729 110.9665 106.5793 113.7695 112.6454 104.6345 107.7301 111.1031 106.2383 113.8295 112.7711 109.8655 104.1236 105.2579 110.0419 112.5649 114.4662 109.8942 104.1522 105.226 109.9882 112.5386 114.5272 113.6102 125.2753 121.1134 114.3711 124.2323 121.3963 113.5414 125.9658 120.4919 113.4611 125.9491 120.589 118.5752 122.617 118.8079 117.2436 120.5653 122.1887 118.782 121.0717 120.1454 118.7428 121.08 120.1761 109.9512 125.0156 124.9868 117.586 119.2879 123.1259 117.9468 117.9681 124.0849 120.7036 119.3549 119.941 120.6901 119.3555 119.9539 120.6027 118.5208 120.8758 120.415 119.1819 120.403 120.4832 120.8765 118.6403 120.4033 120.8682 118.7285</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="129">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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">17 17 17 7 7 17 17 17 8 8 9 9 9 11 11 11 26 26 26 7 7 11 11 26 26 7 7 9 9 26 26 10 10 10 12 12 12 27 27 27 8 8 12 12 27 27 8 8 10 10 27 27 2 2 2 5 5 5 28 28 28 5 5 13 13 5 5 10 10 6 6 9 9 5 5 15 15 5 5 12 12 6 6 11 11 9 9 22 22 9 9 18 18 10 10 30 30 11 11 31 31 12 12 32 32 13 13 23 23 13 13 19 19 15 15 33 33 13 13 35 35 18 18 36 36 22 22 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">7 7 7 17 17 8 8 8 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">5 8 28 3 4 6 7 29 2 4 2 8 28 2 8 28 2 8 28 10 13 10 13 10 13 12 15 12 15 12 15 3 7 29 3 7 29 3 7 29 9 14 9 14 9 14 11 16 11 16 11 16 3 6 29 3 6 29 3 6 29 6 14 6 14 18 22 18 22 19 30 19 30 6 16 6 16 20 31 20 31 21 32 21 32 19 23 19 23 24 35 24 35 1 18 1 18 21 33 21 33 20 34 20 34 1 14 1 14 25 36 25 36 16 34 16 34 25 37 25 37 24 38 24 38 23 38 23 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">114.9368 -2.8812 -123.632 4.8018 -177.5782 -115.0132 2.7713 123.5901 -4.7559 177.6233 -171.5248 -57.4464 71.5292 -58.3732 55.7052 -175.3193 65.3646 179.4429 -51.5815 60.0565 -120.3179 -53.909 125.7167 -178.6652 0.9605 -57.8753 121.7826 53.9705 -126.3715 179.4125 -0.9295 170.958 56.8591 -72.1331 58.1957 -55.9031 175.1046 -65.7877 -179.8866 51.1212 -59.4838 120.304 54.3368 -125.8753 179.041 -1.1711 57.9978 -121.6651 -53.6803 126.6568 -179.0347 1.3024 0.0641 117.7838 -114.3148 -117.6322 0.0876 127.989 114.4342 -127.8461 0.0553 -0.3388 179.8667 -179.9819 0.2236 -179.7835 0.2439 -0.1841 179.8432 179.9937 0.5455 -0.2326 -179.6809 -0.0281 179.6549 -179.7068 -0.0239 -179.812 -0.1685 -0.1759 179.4676 179.8445 0.2234 0.2037 -179.4173 0.1589 -179.951 -179.8673 0.0228 179.9473 -0.3416 -0.0254 179.6858 -179.9475 0.2191 -0.5089 179.6577 0.1954 179.9247 -179.4515 0.2778 -0.1847 -179.9151 179.4398 -0.2905 179.9795 -0.1872 0.094 179.9273 0.0257 -179.9198 179.9093 -0.0361 -0.0151 179.7136 -179.7428 -0.0141 -0.0196 179.91 -179.7239 0.2057 -0.0714 -179.9781 179.8734 -0.0334 0.0691 179.9778 -179.8621 0.0466</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 15576 NPrTT= 81567 LenC2= 13780 LenP2D= 44848.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 1.81D-04 NBF= 276</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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 5 out of a maximum of 228</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="108">0.00546 0.01147 0.01206 0.01412 0.01466 0.01490 0.01578 0.01696 0.01723 0.01738 0.01826 0.01928 0.01942 0.02006 0.02051 0.02055 0.02072 0.02088 0.02093 0.02099 0.02133 0.02160 0.02167 0.02173 0.02180 0.02277 0.02837 0.03564 0.04098 0.04829 0.04914 0.05188 0.05320 0.05852 0.06782 0.06902 0.07897 0.08526 0.08859 0.09839 0.10217 0.11763 0.14836 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16239 0.19913 0.20260 0.21912 0.21999 0.22003 0.22573 0.22635 0.23926 0.24105 0.24524 0.24594 0.24990 0.24993 0.24999 0.26020 0.27544 0.28208 0.28606 0.29432 0.30153 0.32757 0.32813 0.33086 0.33106 0.34676 0.34725 0.34765 0.34836 0.34870 0.34878 0.34948 0.35020 0.35053 0.35865 0.36102 0.36271 0.37041 0.38396 0.38928 0.39802 0.40460 0.41473 0.41644 0.41843 0.42924 0.43181 0.44083 0.44879 0.46567 0.46626 0.46656 0.47964 0.48687 0.48837 0.50543 1.06542</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.87355990D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00113252 0.00000118 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000391 0.00000376 0.00000376</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="249">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 R42 R43 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 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="249">2.66653 2.80397 2.67230 2.80317 2.67271 2.32241 2.95842 2.89522 2.88497 2.07874 2.95727 2.89002 2.88292 2.08126 2.96604 2.08049 2.08032 2.65943 2.71148 2.68713 2.68153 2.65854 2.65817 2.74724 2.71188 2.62475 2.06704 2.67658 2.07094 2.67669 2.07079 2.70081 2.70582 2.67375 2.07004 2.07002 2.63955 2.06882 2.63774 2.06703 2.70367 2.06988 2.06927 1.92801 1.92778 1.81644 1.87557 1.91850 1.89390 1.98990 1.96091 1.81584 1.87586 1.93043 1.89024 1.96902 1.97360 1.94624 1.82439 1.87114 1.91667 1.93377 1.96889 1.94848 1.82520 1.87063 1.91199 1.93605 1.96884 1.96862 2.20713 2.10743 1.99039 2.17302 2.11977 1.97848 2.20263 2.10187 1.97475 2.20477 2.10354 2.06760 2.15998 2.05560 2.05473 2.12647 2.10196 2.08033 2.10214 2.10070 2.07971 2.10199 2.10146 1.91766 2.18283 2.18240 2.05479 2.09787 2.13052 2.06965 2.05152 2.16202 2.10050 2.09116 2.09150 2.10026 2.09126 2.09164 2.11295 2.08531 2.08492 2.09791 2.07394 2.11133 2.10501 2.09197 2.08621 2.09701 2.09666 2.08952 2.03408 -0.03576 -2.12958 0.05679 -3.10978 -2.03562 0.03028 2.12422 -0.05452 3.11204 -3.03938 -1.02556 1.16108 -1.03291 0.98091 -3.11564 1.10601 3.11983 -0.97671 1.06353 -2.07802 -0.92993 2.21171 -3.12958 0.01206 -1.02018 2.09952 0.93412 -2.22936 -3.13265 -0.01295 3.02462 1.01134 -1.17348 1.02245 -0.99083 3.10753 -1.13967 3.13024 0.94541 -1.06115 2.08126 0.93080 -2.20997 3.12906 -0.01171 1.02875 -2.09595 -0.92327 2.23522 -3.11884 0.03965 0.00322 2.09378 -2.02363 -2.08661 0.00395 2.16973 2.03022 -2.16240 0.00337 -0.00131 3.13950 3.14024 -0.00214 -3.13340 0.00480 0.00824 -3.13674 3.13550 0.00191 -0.00522 -3.13880 -0.00254 3.12325 -3.12365 0.00214 -3.13342 0.00209 -0.01514 3.12038 3.13576 0.00179 0.01220 -3.12177 -0.00693 3.13451 3.13785 -0.00390 -3.13596 0.00254 0.00226 3.14076 -3.13390 0.00654 -0.00020 3.14024 0.01382 -3.13553 -3.12170 0.01214 -0.01348 3.13610 3.12050 -0.01311 3.13999 -0.00045 -0.00143 3.14130 0.00288 -3.13845 -3.13888 0.00297 0.00049 3.13409 -3.13334 0.00026 0.00043 3.14044 -3.13807 0.00194 -0.00012 -3.14131 3.14121 0.00001 -0.00156 3.13963 -3.14158 -0.00038</array>
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                     </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">0.001903 0.000153 0.006894 0.001133</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">-6.989150e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 3 3 4 5 5 5 5 6 6 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 18 18 20 20 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">19 7 17 8 17 17 7 9 11 26 8 10 12 27 8 28 29 10 13 14 12 15 16 18 22 19 30 20 31 21 32 19 23 21 33 34 24 35 25 36 25 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4111 1.4838 1.4141 1.4834 1.4143 1.229 1.5655 1.5321 1.5267 1.1 1.5649 1.5293 1.5256 1.1014 1.5696 1.1009 1.1009 1.4073 1.4349 1.422 1.419 1.4068 1.4066 1.4538 1.4351 1.389 1.0938 1.4164 1.0959 1.4164 1.0958 1.4292 1.4319 1.4149 1.0954 1.0954 1.3968 1.0948 1.3958 1.0938 1.4307 1.0953 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0006|-DE/DX =   -0.0003|-DE/DX =   -0.0006|-DE/DX =   -0.0019|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">7 8 7 7 7 9 9 11 8 8 8 10 10 12 2 2 2 5 5 8 3 3 3 6 6 7 5 5 10 6 6 9 5 5 12 6 6 11 9 9 18 10 10 19 11 11 20 12 12 21 2 2 3 13 13 19 1 1 14 15 15 21 16 16 20 13 13 24 18 18 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">17 17 9 11 26 11 26 26 10 12 27 12 27 27 5 8 28 8 28 28 6 7 29 7 29 29 10 13 13 9 14 14 12 15 15 11 16 16 18 22 22 19 30 30 20 31 31 21 32 32 3 4 4 19 23 23 14 18 18 21 33 33 20 34 34 24 35 35 25 36 36 25 37 37 24 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">110.4671 110.4538 104.0742 107.4621 109.9221 108.5127 114.0127 112.352 104.0401 107.4788 110.6056 108.3025 112.8164 113.079 111.5116 104.5298 107.2084 109.8168 110.7971 112.8089 111.6396 104.5765 107.1791 109.5489 110.9276 112.8062 112.7939 126.4594 120.7467 114.041 124.5051 121.4539 113.3586 126.2012 120.4285 113.1451 126.3238 120.5241 118.4647 123.7576 117.7774 117.7273 121.8379 120.4332 119.1942 120.4438 120.3611 119.1586 120.4353 120.4047 109.8739 125.067 125.0424 117.7306 120.1994 122.07 118.5822 117.5434 123.8744 120.3495 119.8147 119.8343 120.3358 119.8204 119.8422 121.0631 119.4793 119.4574 120.2016 118.8283 120.9701 120.6083 119.8609 119.5308 120.1499 120.1297 119.7204</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-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 =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =    0.0001|-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 =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">17 17 17 7 7 17 17 17 8 8 9 9 9 11 11 11 26 26 26 7 7 11 11 26 26 7 7 9 9 26 26 10 10 10 12 12 12 27 27 27 8 8 12 12 27 27 8 8 10 10 27 27 2 2 2 5 5 5 28 28 28 5 5 13 13 5 5 10 10 6 6 9 9 5 5 15 15 5 5 12 12 6 6 11 11 9 9 22 22 9 9 18 18 10 10 30 30 11 11 31 31 12 12 32 32 13 13 23 23 13 13 19 19 15 15 33 33 13 13 35 35 18 18 36 36 22 22 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">7 7 7 17 17 8 8 8 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">5 8 28 3 4 6 7 29 2 4 2 8 28 2 8 28 2 8 28 10 13 10 13 10 13 12 15 12 15 12 15 3 7 29 3 7 29 3 7 29 9 14 9 14 9 14 11 16 11 16 11 16 3 6 29 3 6 29 3 6 29 6 14 6 14 18 22 18 22 19 30 19 30 6 16 6 16 20 31 20 31 21 32 21 32 19 23 19 23 24 35 24 35 1 18 1 18 21 33 21 33 20 34 20 34 1 14 1 14 25 36 25 36 16 34 16 34 25 37 25 37 24 38 24 38 23 38 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">116.5442 -2.049 -122.0162 3.2538 -178.1772 -116.6322 1.735 121.7087 -3.124 178.3066 -174.1437 -58.7602 66.5249 -59.1815 56.2019 -178.5129 63.3699 178.7533 -55.9615 60.9356 -119.0618 -53.2812 126.7215 -179.3118 0.6909 -58.452 120.2939 53.521 -127.7331 -179.4876 -0.7418 173.2981 57.9456 -67.2356 58.5822 -56.7703 178.0484 -65.2982 179.3493 54.1681 -60.7992 119.2475 53.3311 -126.6221 179.282 -0.6712 58.943 -120.089 -52.8993 128.0687 -178.6965 2.2716 0.1847 119.965 -115.9453 -119.5538 0.2264 124.3162 116.3232 -123.8965 0.1932 -0.0748 179.88 179.9227 -0.1225 -179.5305 0.2752 0.4724 -179.7219 179.6506 0.1097 -0.2993 -179.8402 -0.1458 178.9488 -178.9721 0.1225 -179.532 0.1198 -0.8673 178.7845 179.6659 0.1023 0.6992 -178.8644 -0.3968 179.594 179.7857 -0.2234 -179.6774 0.1456 0.1296 179.9526 -179.5592 0.3747 -0.0115 179.9223 0.7919 -179.6526 -178.8601 0.6953 -0.7725 179.6853 178.7912 -0.7509 179.9084 -0.026 -0.0822 179.9833 0.165 -179.82 -179.8445 0.1704 0.0279 179.57 -179.5274 0.0147 0.0247 179.9342 -179.7983 0.1112 -0.0069 -179.984 179.9778 0.0007 -0.0894 179.8878 -179.9993</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="F"
                                 id="a1"
                                 x3="3.789169"
                                 y3="-0.501328"
                                 z3="2.595869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.417654"
                                 y3="1.875277"
                                 z3="-0.994873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.905932"
                                 y3="1.473647"
                                 z3="1.190149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.602372"
                                 y3="1.75574"
                                 z3="-0.321172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.422925"
                                 y3="0.428487"
                                 z3="-1.000192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.986237"
                                 y3="-0.033629"
                                 z3="1.528114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.120914"
                                 y3="1.671493"
                                 z3="-0.373206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.457254"
                                 y3="1.396227"
                                 z3="1.130476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.803927"
                                 y3="0.1970"
                                 z3="-0.130826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.501371"
                                 y3="-0.051693"
                                 z3="1.206813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.334305"
                                 y3="-0.768202"
                                 z3="-0.791038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.638808"
                                 y3="-1.017645"
                                 z3="0.573412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.151961"
                                 y3="0.213486"
                                 z3="-0.589605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.51694"
                                 y3="-0.291903"
                                 z3="2.158549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.859586"
                                 y3="-1.576593"
                                 z3="-1.788742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.466118"
                                 y3="-2.072439"
                                 z3="0.930723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.440112"
                                 y3="1.691132"
                                 z3="-0.073499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.195538"
                                 y3="-0.026856"
                                 z3="0.351477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.81905"
                                 y3="-0.275137"
                                 z3="1.70919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.694359"
                                 y3="-2.64745"
                                 z3="-1.423054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.993366"
                                 y3="-2.891717"
                                 z3="-0.083181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.499231"
                                 y3="0.462195"
                                 z3="-1.95677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.556051"
                                 y3="-0.012771"
                                 z3="-0.09289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.811548"
                                 y3="0.469544"
                                 z3="-2.353281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.853993"
                                 y3="0.229736"
                                 z3="-1.409537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.186526"
                                 y3="0.603409"
                                 z3="-2.06935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.217478"
                                 y3="-0.248889"
                                 z3="2.590118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.561636"
                                 y3="2.607802"
                                 z3="-0.553249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.095978"
                                 y3="2.171469"
                                 z3="1.830908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.264955"
                                 y3="-0.489855"
                                 z3="3.199193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.639469"
                                 y3="-1.388913"
                                 z3="-2.837459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.712231"
                                 y3="-2.265123"
                                 z3="1.972871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.112919"
                                 y3="-3.287432"
                                 z3="-2.199002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.645281"
                                 y3="-3.722003"
                                 z3="0.186061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.697066"
                                 y3="0.640296"
                                 z3="-2.673603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.353223"
                                 y3="-0.198217"
                                 z3="0.628497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.080874"
                                 y3="0.656928"
                                 z3="-3.393112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.886962"
                                 y3="0.241825"
                                 z3="-1.755881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C21H13FO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.2213031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13FO3/c22-15-9-14-16(11-6-2-1-5-10(11)15)18-13-8-4-3-7-12(13)17(14)19-20(18)25-21(23)24-19/h1-9,17-20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,20,23,22,16,15,14,18,13,12,11,10,19,9,6,5,8,7,17,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,23.1/rA:38FOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s5;s3s6s7;s5;s6s9;s5;s6s11;s9;s10;s11;s12;s2s3s4;s13;s1s14s18;s15;s16s20;s13;s18;s22;s23s24;s5;s6;s7;s8;s14;s15;s16;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 7.554226 0.000000 7.120460 2.274652 0.000000 9.166321 2.289357 2.289449 0.000000 5.615866 2.464178 3.472071 4.437392 0.000000 4.915623 3.472512 2.464007 4.438258 2.631198 0.000000 6.135591 1.452423 2.381074 3.482866 1.557358 2.557459 0.000000 5.768279 2.380959 1.451972 3.482571 2.558535 1.557068 1.565233 0.000000 4.102950 3.733869 4.139789 5.629740 1.521364 2.451522 2.436779 2.853413 0.000000 3.597397 4.132958 3.733183 5.625811 2.440444 1.522018 2.845635 2.436906 1.393796 0.000000 6.147548 2.864119 3.379497 4.155878 1.518691 2.457481 2.484398 2.896910 2.437115 2.806154 0.000000 5.815484 3.381585 2.862255 4.156279 2.458841 1.518418 2.897544 2.483961 2.817493 2.432000 1.420094 0.000000 3.652212 4.879259 5.507977 6.933370 2.616265 3.793954 3.589474 4.169411 1.424060 2.453953 3.627442 4.151894 0.000000 2.323388 5.488330 4.859708 6.912875 3.776200 2.594234 4.150058 3.571071 2.447172 1.412403 4.129954 3.605289 2.865488 0.000000 7.231144 3.585676 4.390056 4.558627 2.589624 3.760985 3.619315 4.185853 3.603973 4.107650 1.387382 2.437404 4.553550 5.350931 0.000000 6.661060 4.392577 3.582662 4.559142 3.762672 2.589145 4.186506 3.617921 4.119519 3.600782 2.438544 1.387337 5.372477 4.532396 2.830059 0.000000 8.012173 1.388618 1.389048 1.190111 3.399478 3.400216 2.338566 2.338429 4.499732 4.495768 3.316264 3.316725 5.806986 5.786781 4.014741 4.015170 0.000000 2.369560 6.077721 6.338992 8.027298 3.889424 4.344164 4.694818 4.927523 2.450006 2.826792 4.730160 4.939820 1.425641 2.480615 5.704078 6.047668 6.867601 0.000000 1.333601 6.273700 6.008583 7.957659 4.283251 3.817240 4.863030 4.627650 2.769349 2.382005 4.872844 4.659808 2.442994 1.377569 5.984894 5.636427 6.798625 1.430654 0.000000 7.924249 4.551369 4.884366 4.923692 3.847027 4.296409 4.714995 4.939865 4.690283 4.885371 2.404322 2.785019 5.689148 6.009286 1.406168 2.433721 4.604426 6.686356 6.770266 0.000000 7.674246 4.887418 4.548122 4.923860 4.297887 3.846233 4.940959 4.713711 4.895087 4.684336 2.786191 2.403765 6.031015 5.668090 2.433916 1.406132 4.604583 6.833659 6.621425 1.394393 0.000000 4.828958 5.205555 6.335765 7.401433 3.074927 4.953660 4.132254 5.104633 2.505685 3.776742 4.191516 5.071007 1.432338 4.297605 4.814995 6.278270 6.350810 2.460085 3.753026 6.076851 6.702812 0.000000 2.838348 7.280856 7.716010 9.330405 5.080168 5.774517 5.928175 6.296168 3.758175 4.258071 5.979497 6.311102 2.465272 3.792504 6.817760 7.389240 8.175713 1.431313 2.516645 7.828111 8.079735 2.816052 0.000000 5.043528 6.528730 7.660852 8.750875 4.445593 6.191700 5.449271 6.384010 3.749583 4.889093 5.518371 6.362676 2.435231 5.118753 6.055340 7.526981 7.699107 2.818084 4.247737 7.273775 7.922013 1.370931 2.428226 0.000000 4.208513 7.467034 8.277809 9.640335 5.296502 6.542740 6.233150 6.902478 4.247259 5.086237 6.298687 6.902500 2.823744 4.913173 6.962669 8.022522 8.527183 2.432588 3.757971 8.078119 8.548902 2.428663 1.371546 1.426482 0.000000 6.228231 2.783897 4.333222 4.887094 1.108865 3.739933 2.211513 3.533015 2.214507 3.411100 2.198362 3.423614 2.794675 4.645267 2.762296 4.621379 3.968927 4.206661 4.907412 4.156322 4.902971 2.691822 5.174757 4.010378 5.097236 0.000000 5.013010 4.336434 2.788892 4.894043 3.739048 1.107999 3.532489 2.212341 3.418835 2.215144 3.422799 2.199002 4.655915 2.768600 4.620554 2.763698 3.974750 4.953334 4.131620 4.903042 4.157505 5.915552 6.370865 7.088331 7.286226 4.847671 0.000000 6.205895 2.043631 3.133922 4.136111 2.228994 3.389619 1.105388 2.259419 2.802708 3.361654 3.471450 3.946331 3.619072 4.481363 4.551953 5.266297 3.058769 4.677212 4.985881 5.737834 6.031499 3.992794 5.768020 5.190087 5.976409 2.541035 4.297856 0.000000 5.620825 3.133623 2.042905 4.135103 3.392066 2.228494 2.260247 1.105498 3.369951 2.807751 3.946272 3.470794 4.499076 3.605952 5.266207 4.549546 3.058178 5.043655 4.618240 6.030346 5.735823 5.494875 6.357463 6.669917 7.047905 4.300922 2.539546 2.481957 0.000000 2.595340 6.061819 5.028707 7.201472 4.618130 2.840513 4.808932 3.904781 3.431231 2.178216 4.770280 3.950333 3.954296 1.088862 5.985253 4.644506 6.132281 3.471456 2.163660 6.457287 5.888652 5.386445 4.679394 6.183490 5.885524 5.573111 2.567394 5.197378 3.811673 0.000000 7.731686 3.828267 5.100961 4.999934 2.856304 4.617546 3.963272 4.851259 3.976326 4.767336 2.160150 3.431018 4.689933 6.010528 1.087880 3.917876 4.513144 5.949942 6.464589 2.167314 3.417236 4.618555 6.914542 5.779436 6.842809 2.582708 5.562043 4.727903 5.896215 6.759079 0.000000 6.765153 5.102665 3.824732 5.000261 4.619043 2.855946 4.851115 3.961071 4.780268 3.976601 3.432003 2.160306 6.030767 4.670542 3.918011 1.088012 4.513247 6.522307 5.884271 3.417426 2.167719 7.073873 7.884693 8.291784 8.655215 5.563022 2.584662 5.895061 4.723958 4.524760 5.005780 0.000000 8.853925 5.346670 5.847825 5.583753 4.741441 5.385295 5.647349 5.980243 5.635628 5.927282 3.390037 3.874431 6.524228 7.028303 2.160122 3.419026 5.423183 7.545391 7.715967 1.089433 2.155825 6.753859 8.600710 7.879525 8.744450 4.870239 5.980059 6.631088 7.078688 7.492178 2.486575 4.313953 0.000000 8.452867 5.850745 5.343183 5.583814 5.386775 4.740857 5.981221 5.645853 5.937546 5.630971 3.875600 3.389620 7.049663 6.504216 3.419260 2.160095 5.423237 7.776778 7.482539 2.155961 1.089431 7.736554 9.005446 8.923095 9.507883 5.979887 4.871985 7.079681 6.628535 6.605767 4.313730 2.487121 2.482093 0.000000 5.783384 4.612400 6.067178 6.816235 2.709157 5.030777 3.781032 4.999218 2.731286 4.119000 3.836291 4.941653 2.175349 4.924544 4.283381 6.138583 5.852811 3.441165 4.615814 5.626523 6.417597 1.090430 3.906453 2.145413 3.425290 1.978485 6.082103 3.669975 5.516902 5.996140 3.908581 7.033710 6.228021 7.466458 0.000000 2.531540 8.204952 8.445367 10.189882 6.034010 6.405088 6.812758 7.012619 4.629132 4.888393 6.860247 7.040099 3.449833 4.131211 7.730949 8.046499 9.021373 2.182134 2.756056 8.658590 8.799260 3.907047 1.090996 3.422523 2.141485 6.213679 6.857451 6.652505 6.975199 4.838126 7.894831 8.433919 9.445293 9.673980 4.997445 0.000000 6.106926 7.033263 8.395759 9.275935 5.105140 7.097249 6.099817 7.188899 4.646765 5.871482 6.174621 7.159069 3.431763 6.188294 6.546120 8.307111 8.285809 3.908110 5.338017 7.791266 8.578659 2.145366 3.400846 1.090366 2.171353 4.468323 8.043139 5.781317 7.508929 7.259683 6.100536 9.136653 8.290629 9.574914 2.490082 4.303892 0.000000 4.887815 8.497879 9.354756 10.694693 6.357718 7.622425 7.284646 7.975037 5.336671 6.153722 7.355119 7.978038 3.912957 5.891071 7.957181 9.074558 9.587764 3.428835 4.656828 9.060781 9.564373 3.400829 2.145153 2.171655 1.089553 6.092312 8.342756 6.973420 8.083937 6.815502 7.776650 9.702294 9.677286 10.504605 4.307693 2.482695 2.472810 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4212594 0.1584985 0.1558419</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-10.00199 -9.99355 -9.99323 -9.94208 -9.94142 -9.93752 -9.93661 -9.93581 -9.93015 -9.92526 -9.92342 -9.92312 -9.92220 -9.92212 -9.92165 -9.92025 -9.91221 -9.91218 -9.91077 -9.91041 -1.15433 -1.07871 -0.98605 -0.96909 -0.84762 -0.81424 -0.78308 -0.76278 -0.73744 -0.71538 -0.69998 -0.69680 -0.67608 -0.67444 -0.61205 -0.60669 -0.59132 -0.57163 -0.56279 -0.55921 -0.54990 -0.52789 -0.50417 -0.49960 -0.47798 -0.47420 -0.47300 -0.45750 -0.44730 -0.43915 -0.42929 -0.42730 -0.41662 -0.40959 -0.40647 -0.40247 -0.39975 -0.38987 -0.38784 -0.38131 -0.37166 -0.36929 -0.36326 -0.35729 -0.34742 -0.33455 -0.32636 -0.32481 -0.32167 -0.31461 -0.30718 -0.30375 -0.29771 -0.27202 -0.26863 -0.26254 -0.25465 -0.24397 -0.23624 -0.23163 -0.20573</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="190">-0.08684 -0.06306 -0.04572 -0.04232 -0.01951 -0.01607 0.02006 0.03362 0.06366 0.06664 0.08370 0.08690 0.08975 0.09488 0.09698 0.10257 0.10493 0.11244 0.11631 0.11984 0.12627 0.13091 0.13512 0.13898 0.14143 0.15134 0.16324 0.16777 0.17315 0.17695 0.18458 0.19470 0.20180 0.20842 0.21317 0.21956 0.22408 0.23108 0.23357 0.24305 0.25037 0.25382 0.26121 0.26296 0.27268 0.27771 0.28126 0.28553 0.29039 0.30025 0.30185 0.30999 0.31427 0.31819 0.32337 0.32458 0.32784 0.33793 0.34136 0.34492 0.34792 0.35531 0.35967 0.36249 0.36575 0.36958 0.37291 0.37498 0.38019 0.38792 0.39372 0.39521 0.40057 0.40906 0.41212 0.41754 0.42481 0.42819 0.44312 0.44727 0.44783 0.45768 0.46729 0.48428 0.48954 0.49447 0.50799 0.51418 0.52357 0.52743 0.53939 0.54676 0.54863 0.56038 0.57283 0.57775 0.59042 0.59823 0.60576 0.61734 0.62529 0.63376 0.64260 0.65294 0.66474 0.67115 0.67674 0.69078 0.70393 0.71552 0.71937 0.73009 0.75198 0.77648 0.78406 0.79400 0.80218 0.81779 0.83809 0.84449 0.86725 0.89036 0.89508 0.91219 0.91388 0.91686 0.92586 0.93089 0.95005 0.95548 0.96763 0.97371 0.98699 0.99585 1.00282 1.02287 1.03873 1.04450 1.05048 1.05312 1.09264 1.10237 1.11860 1.12728 1.13328 1.15877 1.16358 1.19889 1.20491 1.24109 1.25427 1.27973 1.29204 1.32026 1.32576 1.33147 1.37829 1.40190 1.46200 1.49791 1.61205 1.61694 1.72953 1.87661 1.94789 22.24410 22.36014 22.37719 22.45468 22.48178 22.54170 22.55462 22.56593 22.57408 22.59553 22.61694 22.65785 22.67403 22.69090 22.70526 22.70832 22.73231 22.74828 22.77997 22.81220 22.84298 41.49439 41.51780 41.55214 52.98732</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="276">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             dictRef="g:totaloccup"
                             rows="276">1.13091 0.86137 1.02339 0.90501 1.27384 1.38408 1.29223 0.39558 0.48733 0.40682 1.13237 0.85925 0.95190 0.89815 0.97461 1.28751 1.17372 0.12194 0.44875 0.36538 1.13237 0.85925 0.95210 0.89707 1.02844 1.29102 1.11623 0.19175 0.45546 0.29085 1.13247 0.85919 0.98134 0.80882 1.08085 1.05762 1.27378 0.19365 0.35743 0.39780 1.17423 0.81385 0.71285 0.74594 0.87686 0.85743 0.92688 0.10800 0.07704 0.25475 1.17424 0.81385 0.71497 0.74330 0.87492 0.85337 0.93125 0.13051 0.09957 0.24646 1.17447 0.81394 0.74677 0.57850 0.75738 0.94563 0.84328 0.04772 0.19797 0.05282 1.17446 0.81394 0.74686 0.57713 0.69513 0.93235 0.91937 0.01255 0.13847 0.14204 1.17427 0.81365 0.74409 0.40703 0.90568 0.80641 0.90973 -0.15400 0.19352 -0.06130 1.17431 0.81374 0.74780 0.39651 0.89771 0.78828 0.92635 -0.12121 0.18418 -0.28663 1.17432 0.81376 0.75229 0.37406 0.82749 0.85671 0.92860 0.07500 0.00386 -0.22435 1.17432 0.81376 0.75219 0.37470 0.84069 0.87009 0.90236 0.07305 0.01171 -0.21557 1.17430 0.81369 0.74977 0.50066 0.92286 0.78505 0.92122 -0.13614 0.20228 -0.16390 1.17425 0.81400 0.74218 0.59562 0.91486 0.80817 0.94667 0.24753 0.25817 0.24638 1.17434 0.81398 0.75245 0.55554 0.82295 0.86773 0.94682 0.18119 0.14842 0.20737 1.17434 0.81398 0.75242 0.55665 0.82340 0.86718 0.94682 0.17452 0.14547 0.21447 1.17446 0.81425 0.80616 0.13940 0.88206 0.80383 0.80510 0.04431 0.14052 0.17757 1.17426 0.81379 0.74954 0.45853 0.93263 0.80922 0.90141 -0.12686 0.21707 -0.07143 1.17439 0.81374 0.78059 0.28635 0.84075 0.84325 0.85076 0.07957 0.17624 -0.00550 1.17438 0.81412 0.75556 0.52350 0.81773 0.86922 0.93359 0.16843 0.13404 0.04417 1.17438 0.81412 0.75560 0.52337 0.82490 0.87671 0.91894 0.20504 0.17494 -0.03395 1.17433 0.81396 0.75159 0.53580 0.94809 0.77285 0.91469 0.12448 0.23989 0.12293 1.17434 0.81399 0.75195 0.54237 0.92360 0.76443 0.94294 0.11601 0.23396 0.13127 1.17438 0.81407 0.75473 0.52844 0.92643 0.75737 0.93750 -0.01968 0.23331 0.15003 1.17438 0.81412 0.75441 0.52881 0.94060 0.76231 0.92037 0.13273 0.22585 -0.02193 0.51336 0.23012 0.51196 0.21390 0.51541 0.20405 0.51554 0.20521 0.51239 0.21156 0.51932 0.22955 0.51917 0.22882 0.51840 0.24941 0.51838 0.24899 0.51991 0.25035 0.51504 0.21841 0.51791 0.24583 0.51793 0.24313</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.6791 -1.0648 -0.3886</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8144</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-163.5800 -140.0456 -130.7690</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">16.7218 -10.3620 1.3963</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.7818 4.7526 14.0292 16.7218 -10.3620 1.3963</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">194.6127 3.2436 -6.6271 -20.5463 -67.8672 -26.0475 1.1184 -6.5524 9.9802 -11.0986</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6837.5949 -1566.2572 -1561.5148 270.6376 -191.3749 26.4229 34.8374 -60.9169 0.5711 -1404.3046 -1374.8862 -544.9617 15.5275 14.8368 53.6381</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="F"
                                 id="a1"
                                 x3="3.894554"
                                 y3="-0.46135"
                                 z3="2.645567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.454516"
                                 y3="1.898747"
                                 z3="-1.010456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.935424"
                                 y3="1.49217"
                                 z3="1.217401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.688402"
                                 y3="1.888011"
                                 z3="-0.291622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.439903"
                                 y3="0.383014"
                                 z3="-1.013519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.979275"
                                 y3="-0.072155"
                                 z3="1.513732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.134159"
                                 y3="1.637911"
                                 z3="-0.38573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.460359"
                                 y3="1.365399"
                                 z3="1.125182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.814416"
                                 y3="0.18351"
                                 z3="-0.156686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.516837"
                                 y3="-0.061001"
                                 z3="1.196894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.368409"
                                 y3="-0.809639"
                                 z3="-0.798721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.662013"
                                 y3="-1.055143"
                                 z3="0.567698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.174227"
                                 y3="0.226869"
                                 z3="-0.612584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.544879"
                                 y3="-0.275185"
                                 z3="2.155665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.935787"
                                 y3="-1.612735"
                                 z3="-1.804855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.521813"
                                 y3="-2.105691"
                                 z3="0.936132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.488833"
                                 y3="1.762319"
                                 z3="-0.055826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.236597"
                                 y3="0.00207"
                                 z3="0.354012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.860335"
                                 y3="-0.241707"
                                 z3="1.711081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.789334"
                                 y3="-2.681366"
                                 z3="-1.436561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.080511"
                                 y3="-2.926709"
                                 z3="-0.073867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.551074"
                                 y3="0.476404"
                                 z3="-1.974613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.606396"
                                 y3="0.028379"
                                 z3="-0.062139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.893966"
                                 y3="0.499547"
                                 z3="-2.358186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.92993"
                                 y3="0.273425"
                                 z3="-1.397662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.230622"
                                 y3="0.563822"
                                 z3="-2.078204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.189532"
                                 y3="-0.277582"
                                 z3="2.575134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.519929"
                                 y3="2.539498"
                                 z3="-0.533867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.026384"
                                 y3="2.120634"
                                 z3="1.798366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.320672"
                                 y3="-0.468287"
                                 z3="3.20871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.724965"
                                 y3="-1.411004"
                                 z3="-2.861192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.762218"
                                 y3="-2.282408"
                                 z3="1.990543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.232063"
                                 y3="-3.316654"
                                 z3="-2.211379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.747327"
                                 y3="-3.751096"
                                 z3="0.201193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.773545"
                                 y3="0.648581"
                                 z3="-2.72583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.387542"
                                 y3="-0.146578"
                                 z3="0.683284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.159338"
                                 y3="0.690859"
                                 z3="-3.403526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.977867"
                                 y3="0.293021"
                                 z3="-1.714672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C21H13FO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.2213031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13FO3/c22-15-9-14-16(11-6-2-1-5-10(11)15)18-13-8-4-3-7-12(13)17(14)19-20(18)25-21(23)24-19/h1-9,17-20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,20,23,22,16,15,14,18,13,12,11,10,19,9,6,5,8,7,17,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,23.1/rA:38FOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s5;s3s6s7;s5;s6s9;s5;s6s11;s9;s10;s11;s12;s2s3s4;s13;s1s14s18;s15;s16s20;s13;s18;s22;s23s24;s5;s6;s7;s8;s14;s15;s16;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 7.697223 0.000000 7.245999 2.315151 0.000000 9.370897 2.346718 2.346651 0.000000 5.734926 2.521135 3.526309 4.564635 0.000000 5.018638 3.525949 2.522191 4.567185 2.623947 0.000000 6.235673 1.483799 2.415746 3.564274 1.565528 2.560522 0.000000 5.858641 2.415318 1.483372 3.563807 2.565239 1.564920 1.569563 0.000000 4.213753 3.789047 4.202619 5.762337 1.532083 2.464343 2.442271 2.866120 0.000000 3.697013 4.188310 3.785613 5.754028 2.449168 1.529334 2.848998 2.439070 1.407308 0.000000 6.299461 2.925716 3.437820 4.307762 1.526658 2.458199 2.493178 2.905279 2.482595 2.845539 0.000000 5.962010 3.441525 2.921043 4.308087 2.462132 1.525574 2.905202 2.492082 2.862113 2.476205 1.419005 0.000000 3.748162 4.937483 5.573003 7.068103 2.649302 3.815129 3.603876 4.186442 1.434855 2.470631 3.695845 4.213473 0.000000 2.407412 5.544859 4.906832 7.037217 3.796881 2.612404 4.158831 3.575593 2.467984 1.421966 4.183454 3.662530 2.882939 0.000000 7.424610 3.637397 4.446768 4.703401 2.616658 3.781709 3.636376 4.204811 3.675129 4.175373 1.406836 2.452523 4.658097 5.439651 0.000000 6.840745 4.453005 3.632463 4.706500 3.785385 2.616928 4.205646 3.634678 4.191075 3.671804 2.453529 1.406645 5.467371 4.623418 2.845952 0.000000 8.170473 1.414122 1.414337 1.228969 3.480752 3.482340 2.380925 2.380553 4.584840 4.575937 3.415122 3.415281 5.893881 5.863478 4.106342 4.108602 0.000000 2.428763 6.152066 6.407783 8.171855 3.941054 4.373103 4.725114 4.951238 2.482074 2.848073 4.815988 5.015948 1.453778 2.486912 5.832826 6.159610 6.964039 0.000000 1.411069 6.343181 6.069668 8.095057 4.324961 3.848415 4.887286 4.646984 2.802704 2.406039 4.950144 4.735043 2.467737 1.388956 6.102812 5.748260 6.888397 1.429208 0.000000 8.140430 4.612061 4.948057 5.079031 3.884484 4.334574 4.743418 4.970414 4.778348 4.973145 2.435001 2.816472 5.811515 6.122026 1.416388 2.456144 4.705536 6.835116 6.912188 0.000000 7.881932 4.955209 4.605965 5.080773 4.337052 3.883831 4.972052 4.741814 4.985055 4.771586 2.817568 2.434441 6.152035 5.778895 2.456265 1.416443 4.706808 6.976150 6.759358 1.414890 0.000000 4.902080 5.292314 6.428250 7.565388 3.142986 4.993278 4.177869 5.146905 2.531132 3.805966 4.289403 5.153550 1.435063 4.317002 4.952296 6.393264 6.466513 2.473344 3.767714 6.227436 6.848997 0.000000 2.842221 7.365735 7.788386 9.481780 5.147428 5.804583 5.970701 6.324781 3.796329 4.279911 6.078085 6.392469 2.501566 3.792583 6.966382 7.507473 8.278847 1.431860 2.503194 7.995534 8.235363 2.842998 0.000000 5.095181 6.639078 7.772431 8.936193 4.539177 6.250365 5.519827 6.446111 3.798699 4.935362 5.642561 6.468907 2.465559 5.147161 6.225265 7.668247 7.835890 2.834719 4.263424 7.458826 8.099424 1.396790 2.449774 0.000000 4.237876 7.571106 8.377809 9.815423 5.384671 6.596540 6.297540 6.956504 4.299484 5.130200 6.418788 7.005815 2.865731 4.938185 7.131724 8.163042 8.654068 2.451402 3.769995 8.265551 8.726996 2.456223 1.395831 1.430720 0.000000 6.354689 2.804963 4.363347 4.981682 1.100020 3.723835 2.198753 3.523700 2.220129 3.416923 2.195002 3.416244 2.836349 4.667117 2.778437 4.632718 4.017754 4.272335 4.955963 4.182100 4.931839 2.784996 5.267633 4.134579 5.213326 0.000000 5.087894 4.380987 2.832596 5.014995 3.725153 1.101356 3.526883 2.207961 3.419248 2.204122 3.420231 2.204005 4.661641 2.766400 4.639379 2.793435 4.045977 4.960061 4.141172 4.942797 4.196532 5.938083 6.375077 7.126257 7.316730 4.825042 0.000000 6.213015 2.092922 3.162032 4.226024 2.210632 3.350282 1.100945 2.239500 2.733756 3.291354 3.465081 3.929280 3.551468 4.406751 4.567396 5.267467 3.105948 4.619346 4.919459 5.763894 6.053726 3.970286 5.727779 5.193458 5.965082 2.524276 4.248552 0.000000 5.621390 3.158841 2.092109 4.222859 3.357080 2.211687 2.239401 1.100859 3.311076 2.739130 3.930438 3.464697 4.432036 3.532564 5.267662 4.565258 3.103235 4.974684 4.549161 6.052434 5.761976 5.453171 6.290248 6.641890 7.007458 4.252611 2.526149 2.423068 0.000000 2.634777 6.136469 5.091469 7.342577 4.653123 2.884376 4.835522 3.929074 3.465115 2.204413 4.838097 4.026879 3.976693 1.093829 6.086882 4.755039 6.226085 3.470058 2.159814 6.585470 6.015776 5.410469 4.662736 6.208774 5.898775 5.605642 2.595942 5.142127 3.768323 0.000000 7.924975 3.861596 5.150587 5.125246 2.878156 4.635572 3.971504 4.865142 4.037980 4.828690 2.177742 3.447881 4.789840 6.095147 1.095896 3.941728 4.588168 6.078767 6.580115 2.185468 3.450224 4.757398 7.070548 5.956140 7.019035 2.597320 5.578976 4.740783 5.888291 6.856262 0.000000 6.932382 5.155844 3.856836 5.129411 4.639182 2.879488 4.864787 3.968649 4.845993 4.039397 3.448440 2.177411 6.118923 4.754713 3.941636 1.095813 4.590797 6.624413 5.987959 3.450355 2.185915 7.180847 7.990601 8.423508 8.785292 5.573572 2.614270 5.886533 4.736753 4.630870 5.037318 0.000000 9.084677 5.408068 5.913486 5.735410 4.787335 5.429390 5.681717 6.016078 5.731222 6.022446 3.428401 3.911874 6.658879 7.151278 2.179204 3.446405 5.523433 7.709651 7.871360 1.095418 2.178069 6.920117 8.789193 8.084877 8.953711 4.907594 6.026491 6.668150 7.106840 7.630069 2.514976 4.352766 0.000000 8.671548 5.921164 5.402195 5.738294 5.431892 4.787429 6.017851 5.680009 6.034791 5.726371 3.912959 3.427977 7.179919 6.626414 3.446519 2.179307 5.525453 7.929993 7.632612 2.178144 1.095407 7.891498 9.172702 9.110858 9.697830 6.015096 4.923740 7.108304 6.665712 6.745859 4.352491 2.515802 2.504943 0.000000 5.880691 4.730953 6.199605 7.015576 2.811029 5.106012 3.861292 5.079592 2.781496 4.179782 3.963841 5.055003 2.191847 4.973391 4.440821 6.280611 6.005160 3.470435 4.654019 5.794017 6.586157 1.094770 3.937632 2.157210 3.444929 2.107911 6.143112 3.693276 5.520407 6.055679 4.061993 7.169938 6.406549 7.642294 0.000000 2.485688 8.279491 8.499561 10.325436 6.092513 6.421179 6.845420 7.026741 4.661329 4.898457 6.948300 7.108802 3.484843 4.117098 7.872205 8.152297 9.109347 2.181074 2.729870 8.819308 8.944849 3.936760 1.093826 3.449462 2.171669 6.300337 6.845010 6.602627 6.893628 4.797989 8.046729 8.525801 9.629437 9.832131 5.031432 0.000000 6.163540 7.136444 8.504747 9.455137 5.192294 7.153108 6.166450 7.248806 4.689124 5.915823 6.292257 7.259977 3.456199 6.218781 6.709162 8.443406 8.417223 3.930009 5.358758 7.970251 8.751505 2.162012 3.435639 1.095335 2.188962 4.587414 8.080388 5.792059 7.483025 7.288574 6.271920 9.265216 8.492008 9.759115 2.480538 4.348771 0.000000 4.890905 8.612744 9.459480 10.878343 6.456584 7.678396 7.359058 8.033802 5.394492 6.198822 7.484825 8.086688 3.960638 5.912169 8.140391 9.220908 9.722603 3.446545 4.662695 9.262188 9.752595 3.441528 2.163755 2.190755 1.095012 6.225016 8.372553 6.975838 8.046189 6.819732 7.971940 9.836185 9.904508 10.705364 4.338800 2.508371 2.513474 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4118184 0.1528797 0.1508975</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 270 270 270 270 270 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 15576 NPrTT= 81567 LenC2= 13707 LenP2D= 44502.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 1.86D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 266 267 267 267 268 MxSgAt= 38 MxSgA2= 38.</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">0</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">-1131.79317754500</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.74964274883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.043534796166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.03527556175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.285632812912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99959238202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035683179723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.12663968317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127047301145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.14450823725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017868554079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.14573727742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001229040173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.14604352173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000306244311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.14606125591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017734179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.14600091608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000060339832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.14601036407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009447996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.14600743748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002926598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.14601125325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003815779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.14601130091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.14601130322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.14601130347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.14601130357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.14601130348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000089</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">-1132.14601130</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.127923310608e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.928996743234e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.525783212138e+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=      250466 IEndB=      250466 NGot=   402653184 MDV=   402495811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495811 LenY=   402419194</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">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.84090278e+00 -4.18934130e-01 -1.52868953e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046033173 -0.010177519 0.037935160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002612551 0.004107367 -0.015482750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009143190 -0.001319712 0.013245747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065121493 0.002927181 -0.013976496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005170370 -0.000646557 -0.002678566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004279321 -0.002043086 0.002411095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010370971 0.004399511 -0.003023703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007969842 0.002692759 0.008408663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000196743 0.003145195 -0.006987491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003818846 0.001803839 0.007625903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002526175 0.007544513 0.006827344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003936029 0.009558050 -0.002328366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009176074 0.002603472 -0.007884353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010036276 0.000733706 -0.001814037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001901278 -0.002334222 -0.006917534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004287390 -0.004469209 0.004328395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035643137 -0.000062811 0.007949681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006344902 -0.002026341 0.006915201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023798743 0.007780421 -0.031141359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001872575 -0.004484628 -0.011572579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006136083 -0.008032402 0.007480690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016027759 -0.000048800 0.004510776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000671987 -0.004077436 0.020547838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015443037 0.000922133 -0.008736999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005677147 0.002773221 -0.015648309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003271468 0.000090326 0.006154691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001785389 0.001721120 -0.003916771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003967275 -0.004851243 0.003586921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005384895 -0.003595551 -0.003249754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002451230 -0.000614577 0.003503567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001197811 0.001624987 -0.004767457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000975639 -0.000116589 0.004969148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001814848 -0.002802291 -0.002587622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002503687 -0.003362756 0.000489302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034725 0.000720168 -0.003041481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001090014 -0.000544019 0.002337281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228593 0.000678077 -0.003512490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003896294 -0.000216297 0.000040714</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065121493</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011348117</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">0</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">-1132.15875301959</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16024354443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001490524846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16023769953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005844900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16025165246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013952925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16025897380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007321339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16023554162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023432178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16024451310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008971479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16024307959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001433511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16024468717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001607583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16024473742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16024473886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16024473904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16024473913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16024473911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1132.16024474</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.126762456199e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.872486488079e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.498227780501e+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=      250466 IEndB=      250466 NGot=   402653184 MDV=   402495811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495811 LenY=   402419194</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">Integral accuracy reduced to 1.0D-05 until final iterations.</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="276">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="276">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="276">37.167762 29.115180 29.115261 29.117035 15.958667 15.955498 15.958535 15.958036 15.954256 15.955853 15.953177 15.952517 15.952833 15.952098 15.952779 15.954117 15.955408 15.953176 15.952334 15.954054 15.955917 15.954119 15.954695 15.955857 15.956315 3.669673 2.351920 2.709002 2.807448 1.440074 1.518455 1.507829 1.589754 1.557964 1.724438 1.683033 1.653965 1.725215 1.673225 1.677551 1.742016 1.500547 1.582792 1.446905 1.801325 1.754358 1.805470 1.305583 1.398872 1.564654 1.566668 1.297484 1.573313 1.541655 1.598377 1.497079 1.346421 1.724311 1.612241 1.415498 1.378313 1.595072 2.227214 1.377946 1.391232 1.584082 1.737678 1.514436 1.458694 2.356650 1.471940 1.632387 1.375523 2.395173 1.687913 1.647511 1.447340 1.506380 1.858342 2.255345 1.898321 2.437774 1.309152 1.195168 1.252791 1.458259 1.521428 1.493679 1.475170 1.490444 2.543841 1.651458 2.313570 1.770144 2.638144 1.428236 2.028102 1.650855 1.564604 1.965878 1.604910 1.520586 1.552430 1.576052 1.267459 1.490816 1.493219 1.544846 1.380358 1.299614 1.421671 1.450047 1.402737 1.674210 1.337169 1.505203 1.590412 1.559326 1.366398 1.075281 1.296970 1.532098 1.381106 1.431225 1.442650 1.388335 1.609482 1.510420 1.570834 1.561450 2.298360 1.515978 1.815091 1.767018 1.766403 1.979835 1.646235 1.830200 1.729705 1.750832 2.002489 1.741617 1.599657 1.531015 1.620907 1.867999 1.661058 2.052044 1.860464 1.715985 1.824338 1.640156 1.775219 1.660343 1.997206 1.756568 2.042794 1.675912 1.715527 1.831304 2.152787 1.868906 2.298308 2.183420 1.772772 1.921957 1.931397 2.076667 1.888804 2.420786 2.179746 2.030600 2.935181 2.096008 2.151128 2.093403 1.870604 1.933628 2.361158 2.272817 2.276957 1.947137 2.219414 2.193975 2.144233 2.850772 2.553221 2.679798 2.531402 2.435331 2.359658 2.078500 2.121229 2.519834 2.517130 2.505651 2.456164 2.530119 2.407012 2.430381 2.473230 2.351320 2.359325 2.510056 2.573954 2.578966 2.546946 2.839880 2.912028 2.937849 2.786778 3.045561 3.009876 2.859992 2.934316 2.904474 2.816957 2.926945 2.867563 2.909893 2.926617 3.012311 2.924775 2.909535 2.951164 2.974041 2.986494 2.834415 2.733594 2.768759 2.848289 2.848780 2.949747 3.048192 2.716291 3.185898 2.845685 2.965838 3.170276 2.959778 3.190427 3.108985 2.962007 3.151456 2.914836 3.037216 3.658635 4.911743 5.256129 5.132894 6.415138 57.410388 57.395784 57.407232 57.407833 57.413617 57.409591 57.399223 57.402586 57.401794 57.395347 57.414265 57.396363 57.402542 57.401724 57.396402 57.402651 57.386017 57.399964 57.388743 57.401494 57.401320 105.852017 105.844432 105.839021 135.434396</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.126762456199D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3816.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-21T13:48:51.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">F O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.160550 -0.213591 -0.214554 -0.142952 -0.547817 -0.582437 -0.158464 -0.152295 0.260914 0.478963 0.418262 0.402693 0.230208 -0.747821 -0.470801 -0.469247 0.212346 0.141853 0.159850 -0.234752 -0.234068 -0.398603 -0.394860 -0.256592 -0.231646 0.256515 0.274141 0.280545 0.279250 0.276054 0.251134 0.252009 0.232196 0.232632 0.229740 0.266549 0.236260 0.238938</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="276">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="276">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                dataType="xsd:double"
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">F O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.194210 -0.229308 -0.229275 -0.170844 -0.552557 -0.585893 -0.139971 -0.136856 0.267511 0.452086 0.405137 0.391814 0.235804 -0.711007 -0.451174 -0.450337 0.239635 0.181895 0.125411 -0.232212 -0.231516 -0.409734 -0.395452 -0.245648 -0.231559 0.263494 0.277990 0.279272 0.278879 0.274012 0.244813 0.246183 0.229835 0.230230 0.232277 0.270941 0.233164 0.237172</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.85322994e+00 -4.99263531e-01 -2.83096255e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.7104 -1.2690 -0.7196</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9312</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-164.8996 -141.5740 -131.3687</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.8221 -11.2363 1.3402</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.9521 4.3734 14.5787 18.8221 -11.2363 1.3402</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">201.0498 -2.3978 -10.3417 -17.9403 -75.3450 -33.9845 -0.7180 -7.4599 9.8020 -11.4539</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7098.7744 -1625.9550 -1580.9847 307.0675 -222.4184 25.0961 35.5176 -79.3860 -2.5197 -1468.8495 -1429.8134 -558.2548 15.3053 12.7106 53.8359</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1132.1602447</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.869E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.798E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.0904405,3.251516,10.8389244,13.9937816,-8.3538995,0.9964403</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H13F1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.8532299 -0.4992635 -0.2830963</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.89455436"
                        y3="-0.46134964"
                        z3="2.64556692">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000071066 0.000014521 -0.000016440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000207886 -0.000225617 0.000744523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000087654 0.000041605 -0.000805938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.001851788 -0.000284897 0.000338320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000148668 0.000060114 -0.000203164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000155489 0.000059482 0.000059124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000090585 -0.000030898 0.000130358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000035700 0.000003737 -0.000175606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000054837 -0.000163333 0.000431819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000152857 -0.000041005 -0.000470619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001801 -0.000006006 -0.000094608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000030185 -0.000010227 0.000051372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000063039 0.000016584 0.000106417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000410021 -0.000061449 0.000527346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001430 0.000035976 -0.000029236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000046397 0.000043866 0.000033245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.001174249 0.000385212 -0.000184464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000454969 -0.000083961 0.000355634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000382568 0.000094592 -0.000412992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001941 -0.000009763 0.000106311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000069838 0.000012817 -0.000085706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000188890 0.000046941 -0.000310005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000012752 0.000054267 -0.000320266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000255541 0.000005360 0.000011152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000027087 -0.000046582 0.000309270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000069632 -0.000009245 0.000009292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010305 0.000005618 0.000021975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000161934 0.000102561 -0.000206337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000227665 0.000028050 0.000138920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004471 0.000005661 -0.000168701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000020079 -0.000031687 0.000100346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000055707 -0.000002132 -0.000086359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000015037 0.000004485 0.000058518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000004540 0.000029753 -0.000053313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000058031 -0.000034436 0.000055718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000008374 0.000007790 -0.000021856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000019176 -0.000015547 0.000044005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000044094 -0.000002205 0.000011947</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.45451573"
                        y3="1.89874695"
                        z3="-1.01045582"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.93542399"
                        y3="1.4921699"
                        z3="1.21740101"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.68840177"
                        y3="1.88801095"
                        z3="-0.29162209"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4399026"
                        y3="0.38301388"
                        z3="-1.01351861"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.97927451"
                        y3="-0.0721552"
                        z3="1.51373181"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.13415886"
                        y3="1.63791134"
                        z3="-0.38573041"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.46035858"
                        y3="1.36539856"
                        z3="1.12518233"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.81441569"
                        y3="0.18350981"
                        z3="-0.1566858"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.51683746"
                        y3="-0.06100092"
                        z3="1.19689354"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.36840934"
                        y3="-0.80963905"
                        z3="-0.79872055"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.66201257"
                        y3="-1.0551428"
                        z3="0.56769817"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.17422693"
                        y3="0.22686864"
                        z3="-0.61258401"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.54487946"
                        y3="-0.27518513"
                        z3="2.1556646"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.93578731"
                        y3="-1.61273536"
                        z3="-1.80485512"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.52181272"
                        y3="-2.1056908"
                        z3="0.93613185"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.48883262"
                        y3="1.76231942"
                        z3="-0.0558261"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.23659663"
                        y3="0.00206957"
                        z3="0.35401162"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.86033515"
                        y3="-0.24170687"
                        z3="1.71108059"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.78933365"
                        y3="-2.68136647"
                        z3="-1.43656145"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.08051079"
                        y3="-2.92670893"
                        z3="-0.07386685"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.55107353"
                        y3="0.47640356"
                        z3="-1.97461346"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.60639562"
                        y3="0.02837884"
                        z3="-0.06213864"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.89396555"
                        y3="0.49954702"
                        z3="-2.35818615"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.92993025"
                        y3="0.27342474"
                        z3="-1.39766206"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.2306219"
                        y3="0.5638219"
                        z3="-2.07820395"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.18953234"
                        y3="-0.27758226"
                        z3="2.57513436"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.51992939"
                        y3="2.53949786"
                        z3="-0.53386692"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.02638448"
                        y3="2.12063415"
                        z3="1.79836647"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.32067227"
                        y3="-0.468287"
                        z3="3.20871023"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.72496515"
                        y3="-1.41100444"
                        z3="-2.86119156"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.76221755"
                        y3="-2.2824076"
                        z3="1.99054338"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.23206327"
                        y3="-3.31665403"
                        z3="-2.21137875"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.7473269"
                        y3="-3.75109645"
                        z3="0.20119315"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.77354508"
                        y3="0.64858146"
                        z3="-2.7258295"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.38754201"
                        y3="-0.14657799"
                        z3="0.68328423"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.15933799"
                        y3="0.69085934"
                        z3="-3.40352623"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.97786706"
                        y3="0.29302105"
                        z3="-1.71467224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.2213031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H13FO3/c22-15-9-14-16(11-6-2-1-5-10(11)15)18-13-8-4-3-7-12(13)17(14)19-20(18)25-21(23)24-19/h1-9,17-20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,20,23,22,16,15,14,18,13,12,11,10,19,9,6,5,8,7,17,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,23.1/rA:38FOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s5;s3s6s7;s5;s6s9;s5;s6s11;s9;s10;s11;s12;s2s3s4;s13;s1s14s18;s15;s16s20;s13;s18;s22;s23s24;s5;s6;s7;s8;s14;s15;s16;s20;s21;s22;s23;s24;s25;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297648</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H13FO3)]</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="F"
                        id="a1"
                        x3="3.89455"
                        y3="-0.46135"
                        z3="2.64557"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.45452"
                        y3="1.89875"
                        z3="-1.01046"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.93542"
                        y3="1.49217"
                        z3="1.2174"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.6884"
                        y3="1.88801"
                        z3="-0.29162"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4399"
                        y3="0.38301"
                        z3="-1.01352"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.97928"
                        y3="-0.07216"
                        z3="1.51373"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.13416"
                        y3="1.63791"
                        z3="-0.38573"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.46036"
                        y3="1.3654"
                        z3="1.12518"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.81442"
                        y3="0.18351"
                        z3="-0.15669"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.51684"
                        y3="-0.0610"
                        z3="1.19689"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.36841"
                        y3="-0.80964"
                        z3="-0.79872"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.66201"
                        y3="-1.05514"
                        z3="0.5677"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.17423"
                        y3="0.22687"
                        z3="-0.61258"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.54488"
                        y3="-0.27519"
                        z3="2.15566"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.93579"
                        y3="-1.61274"
                        z3="-1.80486"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.52181"
                        y3="-2.10569"
                        z3="0.93613"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.48883"
                        y3="1.76232"
                        z3="-0.05583"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.2366"
                        y3="0.00207"
                        z3="0.35401"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.86034"
                        y3="-0.24171"
                        z3="1.71108"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.78933"
                        y3="-2.68137"
                        z3="-1.43656"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.08051"
                        y3="-2.92671"
                        z3="-0.07387"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.55107"
                        y3="0.4764"
                        z3="-1.97461"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.6064"
                        y3="0.02838"
                        z3="-0.06214"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.89397"
                        y3="0.49955"
                        z3="-2.35819"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.92993"
                        y3="0.27343"
                        z3="-1.39766"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.23062"
                        y3="0.56382"
                        z3="-2.0782"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.18953"
                        y3="-0.27758"
                        z3="2.57513"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.51993"
                        y3="2.5395"
                        z3="-0.53387"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.02638"
                        y3="2.12063"
                        z3="1.79837"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.32067"
                        y3="-0.46829"
                        z3="3.20871"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.72497"
                        y3="-1.4110"
                        z3="-2.86119"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.76222"
                        y3="-2.28241"
                        z3="1.99054"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.23206"
                        y3="-3.31665"
                        z3="-2.21138"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.74733"
                        y3="-3.7511"
                        z3="0.20119"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.77355"
                        y3="0.64858"
                        z3="-2.72583"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.38754"
                        y3="-0.14658"
                        z3="0.68328"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.15934"
                        y3="0.69086"
                        z3="-3.40353"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.97787"
                        y3="0.29302"
                        z3="-1.71467"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <formula concise="C21H13FO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.2213031999998</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/C21H13FO3/c22-15-9-14-16(11-6-2-1-5-10(11)15)18-13-8-4-3-7-12(13)17(14)19-20(18)25-21(23)24-19/h1-9,17-20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,20,23,22,16,15,14,18,13,12,11,10,19,9,6,5,8,7,17,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,23.1/rA:38FOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s5;s3s6s7;s5;s6s9;s5;s6s11;s9;s10;s11;s12;s2s3s4;s13;s1s14s18;s15;s16s20;s13;s18;s22;s23s24;s5;s6;s7;s8;s14;s15;s16;s20;s21;s22;s23;s24;s25;/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-24463.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=000297648-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000297648</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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">0.001862 0.000288 0.032944 0.007580</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.304644e-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">2115.3359656985</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">652</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="F"
                                 id="a1"
                                 x3="3.894554"
                                 y3="-0.46135"
                                 z3="2.645567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.454516"
                                 y3="1.898747"
                                 z3="-1.010456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.935424"
                                 y3="1.49217"
                                 z3="1.217401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.688402"
                                 y3="1.888011"
                                 z3="-0.291622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.439903"
                                 y3="0.383014"
                                 z3="-1.013519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.979275"
                                 y3="-0.072155"
                                 z3="1.513732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.134159"
                                 y3="1.637911"
                                 z3="-0.38573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.460359"
                                 y3="1.365399"
                                 z3="1.125182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.814416"
                                 y3="0.18351"
                                 z3="-0.156686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.516837"
                                 y3="-0.061001"
                                 z3="1.196894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.368409"
                                 y3="-0.809639"
                                 z3="-0.798721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.662013"
                                 y3="-1.055143"
                                 z3="0.567698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.174227"
                                 y3="0.226869"
                                 z3="-0.612584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.544879"
                                 y3="-0.275185"
                                 z3="2.155665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.935787"
                                 y3="-1.612735"
                                 z3="-1.804855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.521813"
                                 y3="-2.105691"
                                 z3="0.936132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.488833"
                                 y3="1.762319"
                                 z3="-0.055826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.236597"
                                 y3="0.00207"
                                 z3="0.354012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.860335"
                                 y3="-0.241707"
                                 z3="1.711081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.789334"
                                 y3="-2.681366"
                                 z3="-1.436561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.080511"
                                 y3="-2.926709"
                                 z3="-0.073867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.551074"
                                 y3="0.476404"
                                 z3="-1.974613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.606396"
                                 y3="0.028379"
                                 z3="-0.062139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.893966"
                                 y3="0.499547"
                                 z3="-2.358186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.92993"
                                 y3="0.273425"
                                 z3="-1.397662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.230622"
                                 y3="0.563822"
                                 z3="-2.078204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.189532"
                                 y3="-0.277582"
                                 z3="2.575134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.519929"
                                 y3="2.539498"
                                 z3="-0.533867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.026384"
                                 y3="2.120634"
                                 z3="1.798366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.320672"
                                 y3="-0.468287"
                                 z3="3.20871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.724965"
                                 y3="-1.411004"
                                 z3="-2.861192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.762218"
                                 y3="-2.282408"
                                 z3="1.990543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.232063"
                                 y3="-3.316654"
                                 z3="-2.211379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.747327"
                                 y3="-3.751096"
                                 z3="0.201193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.773545"
                                 y3="0.648581"
                                 z3="-2.72583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.387542"
                                 y3="-0.146578"
                                 z3="0.683284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.159338"
                                 y3="0.690859"
                                 z3="-3.403526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.977867"
                                 y3="0.293021"
                                 z3="-1.714672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C21H13FO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.2213031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13FO3/c22-15-9-14-16(11-6-2-1-5-10(11)15)18-13-8-4-3-7-12(13)17(14)19-20(18)25-21(23)24-19/h1-9,17-20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,20,23,22,16,15,14,18,13,12,11,10,19,9,6,5,8,7,17,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,23.1/rA:38FOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s5;s3s6s7;s5;s6s9;s5;s6s11;s9;s10;s11;s12;s2s3s4;s13;s1s14s18;s15;s16s20;s13;s18;s22;s23s24;s5;s6;s7;s8;s14;s15;s16;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 7.697224 0.000000 7.245999 2.315151 0.000000 9.370897 2.346718 2.346651 0.000000 5.734926 2.521135 3.526309 4.564635 0.000000 5.018638 3.525949 2.522190 4.567185 2.623947 0.000000 6.235673 1.483799 2.415745 3.564274 1.565528 2.560522 0.000000 5.858641 2.415317 1.483372 3.563807 2.565239 1.564920 1.569562 0.000000 4.213753 3.789047 4.202619 5.762338 1.532084 2.464343 2.442271 2.866121 0.000000 3.697013 4.188311 3.785613 5.754028 2.449169 1.529334 2.848998 2.439070 1.407309 0.000000 6.299461 2.925716 3.437820 4.307763 1.526657 2.458200 2.493178 2.905279 2.482595 2.845539 0.000000 5.962010 3.441525 2.921043 4.308087 2.462132 1.525574 2.905201 2.492083 2.862114 2.476205 1.419005 0.000000 3.748162 4.937483 5.573003 7.068103 2.649303 3.815129 3.603876 4.186442 1.434855 2.470632 3.695844 4.213473 0.000000 2.407412 5.544859 4.906832 7.037217 3.796882 2.612404 4.158830 3.575593 2.467984 1.421966 4.183454 3.662531 2.882939 0.000000 7.424609 3.637397 4.446767 4.703402 2.616657 3.781709 3.636375 4.204810 3.675129 4.175373 1.406836 2.452523 4.658097 5.439650 0.000000 6.840745 4.453005 3.632463 4.706500 3.785385 2.616928 4.205646 3.634679 4.191076 3.671804 2.453529 1.406645 5.467371 4.623418 2.845952 0.000000 8.170473 1.414123 1.414337 1.228969 3.480752 3.482340 2.380925 2.380553 4.584841 4.575937 3.415122 3.415281 5.893881 5.863478 4.106342 4.108602 0.000000 2.428763 6.152067 6.407783 8.171856 3.941055 4.373104 4.725114 4.951239 2.482074 2.848073 4.815988 5.015949 1.453779 2.486912 5.832826 6.159611 6.964040 0.000000 1.411069 6.343181 6.069668 8.095057 4.324962 3.848415 4.887286 4.646984 2.802704 2.406039 4.950144 4.735043 2.467737 1.388957 6.102812 5.748261 6.888397 1.429208 0.000000 8.140430 4.612061 4.948056 5.079030 3.884484 4.334573 4.743417 4.970413 4.778348 4.973144 2.435001 2.816471 5.811515 6.122026 1.416388 2.456144 4.705536 6.835117 6.912188 0.000000 7.881932 4.955209 4.605965 5.080774 4.337052 3.883831 4.972052 4.741814 4.985055 4.771586 2.817568 2.434441 6.152036 5.778895 2.456265 1.416443 4.706807 6.976151 6.759358 1.414889 0.000000 4.902080 5.292314 6.428250 7.565389 3.142987 4.993279 4.177869 5.146905 2.531131 3.805966 4.289403 5.153551 1.435062 4.317003 4.952297 6.393265 6.466514 2.473344 3.767714 6.227437 6.848997 0.000000 2.842222 7.365736 7.788386 9.481781 5.147429 5.804584 5.970701 6.324782 3.796329 4.279912 6.078085 6.392469 2.501566 3.792584 6.966382 7.507474 8.278848 1.431860 2.503195 7.995535 8.235364 2.842997 0.000000 5.095181 6.639078 7.772431 8.936194 4.539177 6.250366 5.519828 6.446111 3.798698 4.935363 5.642561 6.468907 2.465559 5.147161 6.225265 7.668247 7.835890 2.834720 4.263424 7.458827 8.099424 1.396790 2.449773 0.000000 4.237877 7.571106 8.377809 9.815423 5.384671 6.596540 6.297540 6.956504 4.299484 5.130200 6.418787 7.005815 2.865731 4.938185 7.131723 8.163042 8.654068 2.451402 3.769996 8.265551 8.726996 2.456222 1.395831 1.430720 0.000000 6.354689 2.804963 4.363347 4.981682 1.100020 3.723836 2.198753 3.523700 2.220129 3.416923 2.195001 3.416244 2.836349 4.667117 2.778436 4.632718 4.017754 4.272335 4.955963 4.182100 4.931839 2.784997 5.267633 4.134579 5.213326 0.000000 5.087894 4.380987 2.832596 5.014995 3.725152 1.101355 3.526882 2.207962 3.419248 2.204121 3.420231 2.204005 4.661640 2.766399 4.639379 2.793436 4.045977 4.960061 4.141171 4.942797 4.196532 5.938083 6.375077 7.126256 7.316730 4.825041 0.000000 6.213015 2.092923 3.162033 4.226025 2.210632 3.350282 1.100946 2.239500 2.733756 3.291354 3.465081 3.929280 3.551468 4.406751 4.567396 5.267468 3.105949 4.619346 4.919459 5.763894 6.053726 3.970285 5.727779 5.193458 5.965081 2.524276 4.248552 0.000000 5.621390 3.158841 2.092109 4.222859 3.357079 2.211687 2.239400 1.100859 3.311076 2.739130 3.930438 3.464697 4.432035 3.532563 5.267662 4.565258 3.103236 4.974684 4.549160 6.052433 5.761976 5.453171 6.290248 6.641889 7.007457 4.252610 2.526148 2.423067 0.000000 2.634776 6.136469 5.091469 7.342577 4.653123 2.884376 4.835521 3.929075 3.465115 2.204413 4.838097 4.026879 3.976693 1.093829 6.086881 4.755039 6.226085 3.470058 2.159813 6.585470 6.015776 5.410468 4.662737 6.208774 5.898775 5.605642 2.595941 5.142127 3.768322 0.000000 7.924975 3.861596 5.150587 5.125246 2.878156 4.635572 3.971504 4.865142 4.037980 4.828690 2.177742 3.447881 4.789840 6.095147 1.095897 3.941729 4.588168 6.078767 6.580115 2.185469 3.450224 4.757399 7.070548 5.956140 7.019035 2.597320 5.578976 4.740783 5.888290 6.856262 0.000000 6.932382 5.155845 3.856837 5.129411 4.639182 2.879488 4.864787 3.968650 4.845994 4.039397 3.448441 2.177411 6.118924 4.754713 3.941636 1.095813 4.590796 6.624414 5.987960 3.450354 2.185915 7.180848 7.990601 8.423509 8.785292 5.573572 2.614271 5.886534 4.736753 4.630870 5.037318 0.000000 9.084677 5.408068 5.913486 5.735410 4.787334 5.429390 5.681717 6.016078 5.731222 6.022446 3.428401 3.911874 6.658879 7.151278 2.179205 3.446406 5.523432 7.709651 7.871360 1.095419 2.178069 6.920117 8.789193 8.084877 8.953711 4.907594 6.026491 6.668151 7.106840 7.630069 2.514976 4.352766 0.000000 8.671548 5.921164 5.402194 5.738294 5.431891 4.787429 6.017850 5.680009 6.034791 5.726370 3.912959 3.427977 7.179919 6.626414 3.446519 2.179307 5.525452 7.929994 7.632612 2.178144 1.095407 7.891498 9.172702 9.110859 9.697829 6.015096 4.923739 7.108304 6.665711 6.745859 4.352491 2.515802 2.504943 0.000000 5.880691 4.730954 6.199605 7.015577 2.811029 5.106013 3.861293 5.079592 2.781496 4.179783 3.963840 5.055004 2.191848 4.973392 4.440821 6.280611 6.005161 3.470436 4.654020 5.794016 6.586157 1.094771 3.937632 2.157211 3.444929 2.107911 6.143112 3.693277 5.520407 6.055679 4.061993 7.169938 6.406548 7.642293 0.000000 2.485689 8.279492 8.499561 10.325437 6.092514 6.421179 6.845420 7.026742 4.661329 4.898457 6.948299 7.108803 3.484843 4.117099 7.872204 8.152297 9.109347 2.181073 2.729870 8.819308 8.944849 3.936759 1.093826 3.449462 2.171669 6.300337 6.845010 6.602626 6.893628 4.797990 8.046728 8.525801 9.629436 9.832131 5.031432 0.000000 6.163540 7.136445 8.504747 9.455137 5.192294 7.153108 6.166450 7.248806 4.689123 5.915824 6.292256 7.259977 3.456199 6.218781 6.709161 8.443406 8.417223 3.930009 5.358759 7.970251 8.751505 2.162012 3.435638 1.095335 2.188962 4.587414 8.080388 5.792059 7.483024 7.288574 6.271920 9.265216 8.492007 9.759114 2.480538 4.348770 0.000000 4.890905 8.612744 9.459480 10.878344 6.456585 7.678396 7.359058 8.033802 5.394492 6.198822 7.484824 8.086688 3.960638 5.912170 8.140391 9.220908 9.722603 3.446544 4.662695 9.262189 9.752595 3.441527 2.163754 2.190755 1.095012 6.225016 8.372552 6.975838 8.046188 6.819732 7.971940 9.836185 9.904508 10.705364 4.338800 2.508371 2.513474 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H13FO3</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="F"
                                 id="a1"
                                 x3="3.95979"
                                 y3="2.606455"
                                 z3="-0.12053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.439584"
                                 y3="-1.404744"
                                 z3="-1.605641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.88319"
                                 y3="0.863225"
                                 z3="-1.745115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.660385"
                                 y3="-0.66861"
                                 z3="-1.78794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.434033"
                                 y3="-1.079145"
                                 z3="-0.113035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.931057"
                                 y3="1.492073"
                                 z3="-0.277065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.109858"
                                 y3="-0.756952"
                                 z3="-1.487927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.410742"
                                 y3="0.780397"
                                 z3="-1.58565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.834135"
                                 y3="-0.21948"
                                 z3="-0.11072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.559235"
                                 y3="1.157959"
                                 z3="-0.197954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.365378"
                                 y3="-0.572084"
                                 z3="0.985223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.636082"
                                 y3="0.817997"
                                 z3="0.895939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.185866"
                                 y3="-0.69414"
                                 z3="-0.031159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.602891"
                                 y3="2.123708"
                                 z3="-0.207827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.955102"
                                 y3="-1.349152"
                                 z3="1.998918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.495194"
                                 y3="1.439368"
                                 z3="1.820317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.457557"
                                 y3="-0.428763"
                                 z3="-1.7102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.263923"
                                 y3="0.281188"
                                 z3="-0.032247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.910419"
                                 y3="1.66309"
                                 z3="-0.121792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.808068"
                                 y3="-0.723714"
                                 z3="2.940954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.07641"
                                 y3="0.662672"
                                 z3="2.852423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.5399"
                                 y3="-2.082238"
                                 z3="0.053979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.626248"
                                 y3="-0.150974"
                                 z3="0.054522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.875883"
                                 y3="-2.481582"
                                 z3="0.135814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.927423"
                                 y3="-1.511416"
                                 z3="0.137197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.242652"
                                 y3="-2.159463"
                                 z3="-0.033475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.123613"
                                 y3="2.575075"
                                 z3="-0.331942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.493214"
                                 y3="-1.125044"
                                 z3="-2.322397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.960581"
                                 y3="1.24762"
                                 z3="-2.475003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.39631"
                                 y3="3.195883"
                                 z3="-0.272825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.761912"
                                 y3="-2.426365"
                                 z3="2.056186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.717853"
                                 y3="2.50923"
                                 z3="1.738923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.2681"
                                 y3="-1.318035"
                                 z3="3.737883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.742937"
                                 y3="1.136497"
                                 z3="3.581221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.750157"
                                 y3="-2.840404"
                                 z3="0.057754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.419489"
                                 y3="0.602168"
                                 z3="0.05486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.123748"
                                 y3="-3.546502"
                                 z3="0.20112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.969663"
                                 y3="-1.840588"
                                 z3="0.203771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C21H13FO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.2213031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13FO3/c22-15-9-14-16(11-6-2-1-5-10(11)15)18-13-8-4-3-7-12(13)17(14)19-20(18)25-21(23)24-19/h1-9,17-20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,20,23,22,16,15,14,18,13,12,11,10,19,9,6,5,8,7,17,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,23.1/rA:38FOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s5;s3s6s7;s5;s6s9;s5;s6s11;s9;s10;s11;s12;s2s3s4;s13;s1s14s18;s15;s16s20;s13;s18;s22;s23s24;s5;s6;s7;s8;s14;s15;s16;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4118184 0.1528797 0.1508975</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= 15576 NPrTT= 81567 LenC2= 13707 LenP2D= 44502.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 1.86D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 266 266 267 267 267 MxSgAt= 38 MxSgA2= 38.</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">0</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">-1131.82136138065</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.71568911495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.105672265699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.03145806195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.315768947006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99615538509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035302676864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.12166454001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125509154920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.15877499582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037110455806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.15994607576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001171079942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16042107097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000474995209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16045815588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037084914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16028052192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000177633961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16028938628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008864362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16028306609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006320195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16029228394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009217852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16029265931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000375367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16029267070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16029267110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16029267112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16029267115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1132.16029267</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.126762196421e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.872485934759e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.498227479968e+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=      250918 IEndB=      250918 NGot=   402653184 MDV=   402495359</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495359 LenY=   402418742</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">Integral accuracy reduced to 1.0D-05 until final iterations.</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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 402652524 using IRadAn= 2.</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= 790000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 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="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 6.27D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.64D+02 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.14D+00 8.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 6.12D-04 2.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.46D-07 4.35D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.82D-11 3.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 8.21D-15 6.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 581 with 117 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 228.43 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">306.003 -20.496 225.709 -18.641 -7.521 153.580</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">552.617 -45.214 540.535 -35.961 -27.065 255.943</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">PT7577.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-21T14:20:37.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-24.28878 -18.82404 -18.82400 -18.77126 -10.07532 -10.00562 -9.99665 -9.99641 -9.94671 -9.94667 -9.94644 -9.94405 -9.94366 -9.93925 -9.93398 -9.92862 -9.92825 -9.92781 -9.92753 -9.92719 -9.92660 -9.91767 -9.91758 -9.91636 -9.91605 -1.11701 -1.05907 -0.96659 -0.95738 -0.84561 -0.81174 -0.77954 -0.76143 -0.73608 -0.71597 -0.69822 -0.69533 -0.67577 -0.67292 -0.61077 -0.60013 -0.58982 -0.57119 -0.56167 -0.55737 -0.54888 -0.52408 -0.49973 -0.49489 -0.47780 -0.46977 -0.46849 -0.45864 -0.44609 -0.43769 -0.42584 -0.41420 -0.40970 -0.40864 -0.40617 -0.40160 -0.39492 -0.38876 -0.38792 -0.37995 -0.37308 -0.37041 -0.36537 -0.35444 -0.34450 -0.33401 -0.32718 -0.32586 -0.32200 -0.31703 -0.30925 -0.30569 -0.29922 -0.27367 -0.26889 -0.26464 -0.25374 -0.24545 -0.23559 -0.23259 -0.21007</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="190">-0.09395 -0.06879 -0.04991 -0.04743 -0.03131 -0.02645 0.00663 0.02438 0.03366 0.06572 0.07540 0.08123 0.08341 0.08590 0.08829 0.09606 0.09897 0.10537 0.11053 0.11117 0.12153 0.12427 0.12656 0.13323 0.13487 0.14323 0.15918 0.16092 0.16674 0.17293 0.17823 0.18880 0.19739 0.20765 0.20831 0.21362 0.21753 0.22857 0.23243 0.23856 0.24041 0.24912 0.25756 0.25980 0.26194 0.26815 0.27591 0.28041 0.28232 0.29241 0.29876 0.30079 0.30922 0.31484 0.31564 0.31694 0.32306 0.33501 0.33756 0.34150 0.34489 0.34879 0.35471 0.35857 0.35927 0.36330 0.36590 0.37066 0.37482 0.37830 0.38494 0.38909 0.39384 0.40053 0.40640 0.40739 0.41434 0.41893 0.43618 0.43884 0.44319 0.44807 0.46153 0.47047 0.48125 0.48539 0.49342 0.49822 0.50605 0.51714 0.52899 0.53476 0.53617 0.55076 0.55951 0.57159 0.58166 0.59329 0.60213 0.60950 0.61522 0.61697 0.63078 0.64112 0.65362 0.65726 0.67124 0.67779 0.68712 0.70746 0.71077 0.72348 0.74600 0.76985 0.77402 0.78222 0.79636 0.81281 0.82123 0.83860 0.86178 0.88503 0.89176 0.90320 0.91017 0.91496 0.91950 0.92503 0.94084 0.94647 0.96152 0.96936 0.98410 0.99141 1.00074 1.01796 1.02825 1.04326 1.04431 1.05131 1.09213 1.09963 1.11901 1.12191 1.13210 1.15110 1.16437 1.19710 1.20200 1.23430 1.24635 1.27848 1.29065 1.31224 1.31789 1.33029 1.37268 1.39561 1.45336 1.48329 1.60669 1.61232 1.72263 1.85064 1.92952 22.23761 22.34462 22.37506 22.45100 22.47648 22.53783 22.55316 22.56314 22.56983 22.58763 22.60678 22.64995 22.66326 22.67670 22.69130 22.70146 22.72462 22.73819 22.76181 22.79683 22.82672 41.48560 41.51156 41.53843 52.98118</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">F O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.194208 -0.229266 -0.229281 -0.170868 -0.552657 -0.586060 -0.139988 -0.136806 0.267934 0.451774 0.404984 0.391671 0.235689 -0.711092 -0.451108 -0.450278 0.239711 0.181884 0.125531 -0.232145 -0.231493 -0.409633 -0.395463 -0.245679 -0.231532 0.263509 0.277986 0.279244 0.278869 0.274056 0.244847 0.246203 0.229812 0.230235 0.232314 0.270937 0.233198 0.237166</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">F O O O C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.194208 -0.229266 -0.229281 -0.170868 -0.289148 -0.308074 0.139256 0.142063 0.267934 0.451774 0.404984 0.391671 0.235689 -0.437036 -0.206261 -0.204075 0.239711 0.181884 0.125531 -0.002333 -0.001257 -0.177319 -0.124526 -0.012481 0.005634</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.84521647e+00 -1.85482131e-01 5.70602439e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.06002975e+02 -2.04961902e+01 2.25709055e+02 -1.86410383e+01 -7.52141068e+00 1.53580153e+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">-4.7896 -1.7963 -0.0008 -0.0007 0.0006 12.4982 45.8225 58.8076 61.6457</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">45.8181 58.8021 61.6378 80.5307 125.2305 137.6623 144.2748 169.6951 204.6709 245.4647 247.4331 277.0415 291.6657 301.5055 326.8347 409.1215 422.2119 429.7538 450.3977 468.4531 490.0184 501.8827 526.2239 534.1303 558.2457 569.3871 596.2362 618.8830 634.1031 646.5951 660.7778 676.9896 697.1207 708.5696 746.7608 762.3164 767.9686 773.6669 775.8705 786.0982 789.6307 811.9372 823.5823 832.7607 876.4034 880.5670 882.6073 908.1752 950.1470 957.8078 958.5305 969.5600 977.8558 984.2712 991.6448 998.5349 1007.8855 1020.7551 1023.8353 1029.9860 1058.8635 1074.4142 1108.1450 1148.9858 1165.7316 1169.9482 1173.8734 1174.6340 1179.5564 1207.2560 1212.6429 1222.6360 1224.2076 1270.0920 1281.8083 1290.8514 1297.0316 1301.9725 1328.9573 1330.5631 1377.0957 1383.6655 1397.9785 1419.2201 1436.5686 1450.5145 1452.1263 1476.3462 1523.4526 1578.4246 1598.2284 1602.4060 1620.5981 1637.1810 1742.2760 3065.3809 3074.6303 3082.7810 3092.0540 3127.0631 3133.0551 3133.3851 3146.1812 3146.6824 3159.9949 3164.8675 3165.6859 3173.8074</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">6.0508 6.7653 8.3018 8.3420 6.7985 4.2590 4.9876 6.0613 6.4112 7.3751 5.9320 9.7674 7.7347 6.2254 4.9814 4.5554 3.6215 4.2260 6.9009 5.7882 6.3876 4.2822 5.7329 6.0347 5.7898 4.7793 5.2760 3.5251 5.2757 6.3831 12.2282 8.2026 6.1091 5.3627 5.6570 3.4781 1.7847 2.2291 2.1594 3.5865 4.3480 3.7514 3.2390 3.7800 1.4311 1.6027 1.9114 3.7523 1.6452 3.9490 4.0631 1.4195 6.0605 5.6218 1.3367 1.3342 3.9422 6.5881 2.4217 2.0894 3.4298 3.6863 1.9746 1.2851 1.7221 1.3525 1.8143 1.0645 1.2564 1.5420 1.4137 1.6933 1.6485 1.6491 2.0173 1.4490 1.8393 1.4445 1.4029 1.5718 3.0238 4.2400 5.7222 4.2918 3.8297 2.6236 2.5617 2.6681 4.5607 7.6684 6.6419 6.8285 7.0901 7.4564 13.0102 1.0876 1.0877 1.0882 1.0891 1.0860 1.0857 1.0896 1.0896 1.0944 1.0953 1.0929 1.1004 1.0997</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0075 0.0138 0.0186 0.0319 0.0628 0.0476 0.0612 0.1028 0.1582 0.2618 0.2140 0.4417 0.3877 0.3334 0.3135 0.4492 0.3804 0.4599 0.8248 0.7484 0.9037 0.6355 0.9353 1.0144 1.0631 0.9129 1.1051 0.7955 1.2498 1.5723 3.1457 2.2150 1.7492 1.5863 1.8587 1.1909 0.6202 0.7861 0.7659 1.3058 1.5973 1.4571 1.2944 1.5445 0.6476 0.7322 0.8773 1.8234 0.8751 2.1345 2.1995 0.7862 3.4143 3.2089 0.7745 0.7838 2.3595 4.0444 1.4956 1.3060 2.2657 2.5072 1.4287 0.9996 1.3788 1.0908 1.4730 0.8654 1.0299 1.3241 1.2248 1.4914 1.4556 1.5674 1.9529 1.4226 1.8231 1.4427 1.4598 1.6395 3.3786 4.7828 6.5890 5.0932 4.6566 3.2523 3.1827 3.4263 6.2364 11.2565 9.9958 10.3305 10.9712 11.7753 23.2684 6.0213 6.0580 6.0933 6.1349 6.2571 6.2789 6.3031 6.3545 6.3843 6.4442 6.4497 6.4973 6.5266</array>
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               <property>
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                        x3="-1.460359"
                        y3="1.365399"
                        z3="1.125182"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.814416"
                        y3="0.18351"
                        z3="-0.156686"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.516837"
                        y3="-0.061001"
                        z3="1.196894"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.368409"
                        y3="-0.809639"
                        z3="-0.798721"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.662013"
                        y3="-1.055143"
                        z3="0.567698"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.174227"
                        y3="0.226869"
                        z3="-0.612584"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.544879"
                        y3="-0.275185"
                        z3="2.155665"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.935787"
                        y3="-1.612735"
                        z3="-1.804855"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.521813"
                        y3="-2.105691"
                        z3="0.936132"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.488833"
                        y3="1.762319"
                        z3="-0.055826"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.236597"
                        y3="0.00207"
                        z3="0.354012"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.860335"
                        y3="-0.241707"
                        z3="1.711081"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.789334"
                        y3="-2.681366"
                        z3="-1.436561"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.080511"
                        y3="-2.926709"
                        z3="-0.073867"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.551074"
                        y3="0.476404"
                        z3="-1.974613"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.606396"
                        y3="0.028379"
                        z3="-0.062139"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.893966"
                        y3="0.499547"
                        z3="-2.358186"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.92993"
                        y3="0.273425"
                        z3="-1.397662"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.230622"
                        y3="0.563822"
                        z3="-2.078204"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.189532"
                        y3="-0.277582"
                        z3="2.575134"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.519929"
                        y3="2.539498"
                        z3="-0.533867"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.026384"
                        y3="2.120634"
                        z3="1.798366"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.320672"
                        y3="-0.468287"
                        z3="3.20871"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.724965"
                        y3="-1.411004"
                        z3="-2.861192"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.762218"
                        y3="-2.282408"
                        z3="1.990543"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.232063"
                        y3="-3.316654"
                        z3="-2.211379"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.747327"
                        y3="-3.751096"
                        z3="0.201193"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.773545"
                        y3="0.648581"
                        z3="-2.72583"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.387542"
                        y3="-0.146578"
                        z3="0.683284"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.159338"
                        y3="0.690859"
                        z3="-3.403526"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.977867"
                        y3="0.293021"
                        z3="-1.714672"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.2213031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H13FO3/c22-15-9-14-16(11-6-2-1-5-10(11)15)18-13-8-4-3-7-12(13)17(14)19-20(18)25-21(23)24-19/h1-9,17-20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,20,23,22,16,15,14,18,13,12,11,10,19,9,6,5,8,7,17,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,23.1/rA:38FOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2s5;s3s6s7;s5;s6s9;s5;s6s11;s9;s10;s11;s12;s2s3s4;s13;s1s14s18;s15;s16s20;s13;s18;s22;s23s24;s5;s6;s7;s8;s14;s15;s16;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
