<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000186437</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="5.97304"
                        y3="0.1443"
                        z3="-0.00193"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.79831"
                        y3="2.89717"
                        z3="0.00322"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.08231"
                        y3="1.3901"
                        z3="-0.0021"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.4452"
                        y3="0.02504"
                        z3="0.00051"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.83286"
                        y3="-0.26637"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.50751"
                        y3="-1.05221"
                        z3="0.00086"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.03258"
                        y3="1.39649"
                        z3="0.00052"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.94865"
                        y3="-0.73904"
                        z3="0.00029"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2743"
                        y3="-1.6332"
                        z3="0.00077"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.78051"
                        y3="0.80934"
                        z3="-0.00063"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.38683"
                        y3="0.60156"
                        z3="0.00056"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.4209"
                        y3="1.74279"
                        z3="0.00162"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.04546"
                        y3="-2.35752"
                        z3="0.00152"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.96227"
                        y3="2.41447"
                        z3="-0.00019"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.33964"
                        y3="-2.65098"
                        z3="0.00155"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.35302"
                        y3="2.1183"
                        z3="-0.00089"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.71428"
                        y3="-1.91143"
                        z3="0.00061"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.25091"
                        y3="0.5058"
                        z3="-0.00131"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.9126"
                        y3="-1.76793"
                        z3="-0.00074"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.75386"
                        y3="0.91192"
                        z3="-0.00015"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.62767"
                        y3="-0.92942"
                        z3="-0.00029"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.27656"
                        y3="-1.48263"
                        z3="-0.00149"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.67025"
                        y3="-0.13939"
                        z3="-0.00118"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.74788"
                        y3="-3.19502"
                        z3="0.0020"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.63237"
                        y3="3.46031"
                        z3="-0.00014"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.6520"
                        y3="-3.6965"
                        z3="0.00215"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.08235"
                        y3="2.93689"
                        z3="-0.00163"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.01107"
                        y3="-2.96407"
                        z3="0.00127"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.59043"
                        y3="-2.81223"
                        z3="-0.00099"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.07359"
                        y3="1.96086"
                        z3="0.00016"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.70278"
                        y3="-1.12024"
                        z3="-0.00042"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.01472"
                        y3="-2.28578"
                        z3="-0.00231"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
               </bondArray>
               <formula concise="C 20 H 9 F 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.21120319999983</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/C20H9FO2/c21-11-3-5-12-13-4-1-10-2-8-17(22)14-6-7-15(19(13)18(10)14)20(23)16(12)9-11/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,22,13,19,16,14,21,20,9,23,8,6,10,7,11,18,5,4,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:32FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s8;s2s7s11;s6;s7;s9s13;s10s14;s9;s3s10;s8;s11;s17s18;s19;s1s20s22;s13;s14;s15;s16;s17;s19;s20;s21;s22;/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-30457.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=000186437.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">000186437</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">19 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">18.9984033 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 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="32">1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 17 17 18 19 19 20 20 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">23 12 18 5 6 7 9 10 8 13 12 14 11 19 15 17 16 18 12 20 15 24 16 25 26 27 21 28 21 22 29 23 30 31 23 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3333 1.2145 1.2138 1.4179 1.4381 1.4322 1.4363 1.4336 1.4748 1.3847 1.4942 1.3786 1.4104 1.4099 1.3818 1.4666 1.377 1.5014 1.4951 1.4018 1.4158 1.0931 1.4219 1.0966 1.0912 1.0964 1.3411 1.0937 1.4838 1.3935 1.0929 1.3946 1.0966 1.0919 1.3997 1.0908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">5 5 6 4 4 9 4 4 8 4 4 12 6 6 11 5 5 15 5 5 16 8 8 12 2 2 7 6 6 15 7 7 16 9 9 13 10 10 14 9 9 21 3 3 10 8 8 22 11 11 23 17 17 18 19 19 23 1 1 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">6 7 7 9 10 10 8 13 13 12 14 14 11 19 19 15 17 17 16 18 18 12 20 20 7 11 11 15 24 24 16 25 25 13 26 26 14 27 27 21 28 28 10 21 21 22 29 29 23 30 30 18 31 31 23 32 32 20 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">119.6291 118.6048 121.7661 119.7587 119.5181 120.7231 119.229 119.0181 121.7529 120.1457 120.8508 119.0036 120.3605 120.8732 118.7663 119.5391 118.8342 121.6268 120.5355 119.7141 119.7504 121.6553 120.8916 117.4531 121.5051 121.6515 116.8434 121.4551 120.5203 118.0246 120.3824 120.0882 119.5293 120.5999 120.8036 118.5964 120.1083 120.2143 119.6774 121.9911 116.681 121.3279 121.5698 122.0569 116.3733 121.319 119.7215 118.9595 118.2862 119.7432 121.9706 122.3642 122.8618 114.774 118.1498 120.771 121.0793 118.7929 118.62 122.5871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 9 9 4 4 13 13 4 4 8 8 4 4 14 14 4 4 12 12 6 6 19 19 6 6 11 11 5 5 17 17 5 5 15 15 5 5 18 18 5 5 16 16 8 8 20 20 8 8 12 12 6 6 24 24 7 7 25 25 9 9 28 28 3 3 10 10 8 8 29 29 11 11 30 30 19 19 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 19 19 19 19 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">9 10 9 10 8 13 8 13 12 14 12 14 15 17 15 17 16 18 16 18 11 19 11 19 15 24 15 24 2 11 2 11 16 25 16 25 12 20 12 20 22 29 22 29 13 26 13 26 21 28 21 28 14 27 14 27 3 21 3 21 2 7 2 7 23 30 23 30 9 26 9 26 10 27 10 27 18 31 18 31 17 31 17 31 23 32 23 32 1 22 1 22 1 20 1 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">0.025 -179.978 -179.9723 0.0246 179.9602 -0.0304 -0.0425 179.9668 179.9661 -0.0209 -0.0313 179.9818 -0.0037 179.9922 179.9994 -0.0047 -0.0111 179.9851 179.9858 -0.018 0.054 -179.9363 -179.9556 0.0541 0.0148 -179.9875 -179.9757 0.0221 -179.9135 0.0901 0.0737 -179.9226 0.0033 179.9979 -179.9839 0.0108 0.0088 -179.992 179.9993 -0.0015 179.9902 -0.0078 -0.0003 -179.9983 -0.0124 179.991 179.9919 -0.0048 0.0113 -179.9876 -179.9929 0.0082 -0.0068 179.9937 179.997 -0.0025 -179.9955 0.0333 0.0007 -179.9704 179.9242 -0.0795 -0.0751 179.9212 0.0026 -179.9954 -179.9981 0.0039 0.0068 -179.9965 -179.991 0.0057 0.0109 -179.9897 -179.9838 0.0156 0.0059 -179.9999 -179.9952 -0.0009 -179.9988 0.0066 -0.0278 179.9775 0.0008 -179.9978 179.9988 0.0002 179.9963 -0.0021 -0.0058 179.9958 -179.9979 0.0004 0.0006 179.999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 12246 NPrTT= 64771 LenC2= 10650 LenP2D= 35314.</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= 248 RedAO= T EigKep= 9.30D-05 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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 192</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="90">0.00837 0.00914 0.01097 0.01196 0.01427 0.01554 0.01595 0.01607 0.01650 0.01670 0.01694 0.01697 0.01804 0.01865 0.01942 0.01946 0.02030 0.02050 0.02059 0.02076 0.02084 0.02105 0.02113 0.02126 0.02127 0.02145 0.02175 0.02212 0.02275 0.14498 0.15721 0.16000 0.16000 0.16000 0.16000 0.16003 0.16014 0.16173 0.19906 0.22405 0.22430 0.22548 0.22793 0.24087 0.24443 0.24646 0.24791 0.24880 0.24968 0.25000 0.25000 0.25008 0.25072 0.26258 0.29976 0.31726 0.31967 0.32839 0.33847 0.34059 0.34075 0.34104 0.34397 0.34464 0.34491 0.34601 0.34689 0.34708 0.35064 0.35893 0.37922 0.38154 0.38847 0.39610 0.41019 0.41501 0.42469 0.43111 0.44741 0.45024 0.45524 0.45998 0.47393 0.47646 0.48460 0.49300 0.54349 0.55546 0.84184 0.97744</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.46723392D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00069456 0.00000175 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000210 0.00000140 0.00000140</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="192">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="192">2.65513 2.40894 2.41581 2.72400 2.73367 2.71251 2.72239 2.71100 2.79252 2.66828 2.81783 2.66677 2.70776 2.69369 2.66270 2.75249 2.66420 2.83879 2.82091 2.67797 2.67525 2.06594 2.66743 2.06826 2.07117 2.06882 2.59986 2.07312 2.78380 2.65519 2.06551 2.63685 2.06683 2.06857 2.66456 2.06670 2.09656 2.06938 2.11724 2.09571 2.09490 2.09258 2.08573 2.06118 2.13627 2.10697 2.10083 2.07539 2.09347 2.13425 2.05547 2.07196 2.08470 2.12653 2.09293 2.10332 2.08694 2.11954 2.11218 2.05146 2.12131 2.11845 2.04342 2.12562 2.09912 2.05844 2.10790 2.05672 2.11856 2.11534 2.08332 2.08453 2.10042 2.06113 2.12163 2.12855 2.05612 2.09852 2.12079 2.12510 2.03729 2.12337 2.10216 2.05766 2.07168 2.08175 2.12975 2.11993 2.13014 2.03311 2.06773 2.12201 2.09345 2.08176 2.06550 2.13593 -0.00012 3.14154 3.14146 -0.00008 -3.14156 0.00004 0.00006 -3.14153 -3.14156 0.00002 0.00001 -3.14159 0.00010 -3.14131 -3.14156 0.00022 0.00009 -3.14128 -3.14144 0.00037 -0.00003 3.14158 3.14156 -0.00002 0.00005 3.14158 -3.14153 0.00000 -3.14152 -0.00011 0.00009 3.14150 0.00002 3.14157 -3.14159 -0.00003 -0.00007 3.14156 3.14151 -0.00004 -3.14156 0.00004 0.00004 -3.14154 0.00000 -3.14155 3.14140 -0.00015 -0.00021 3.14125 3.14158 -0.00015 -0.00005 -3.14153 3.14132 -0.00016 -3.14021 -0.00096 0.00160 3.14086 3.14155 0.00014 -0.00009 -3.14149 0.00001 3.14158 -3.14154 0.00003 -0.00007 3.14148 3.14158 -0.00005 -0.00001 3.14147 -3.14156 -0.00008 -0.00043 3.14140 3.14130 -0.00006 3.14023 -0.00158 0.00099 -3.14083 -0.00001 3.14158 3.14158 -0.00001 -3.14158 0.00002 0.00004 -3.14155 3.14158 -0.00002 -0.00002 3.14157</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="192">-0.00002 -0.00016 -0.00005 -0.00006 0.00003 0.00008 0.00001 0.00007 0.00020 -0.00004 -0.00002 -0.00014 -0.00003 0.00004 -0.00014 0.00006 -0.00012 -0.00006 -0.00005 0.00001 0.00005 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00001 0.00001 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00005 0.00008 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00003 0.00002 -0.00005 0.00002 -0.00006 0.00005 0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00000 -0.00004 -0.00002 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00005 -0.00006 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 0.00005 0.00006 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="192">0.00004 0.00004 0.00003 0.00003 0.00000 -0.00003 -0.00003 -0.00004 0.00005 0.00006 -0.00002 0.00004 0.00002 0.00004 0.00002 -0.00004 0.00003 -0.00001 -0.00006 -0.00001 -0.00002 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00005 0.00007 0.00003 0.00000 -0.00003 -0.00001 0.00010 -0.00009 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00004 -0.00006 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00004 0.00005 -0.00009 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00009 0.00006 -0.00011 0.00005 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00009 0.00011 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="192">-0.00010 -0.00025 -0.00006 -0.00027 0.00009 0.00030 0.00016 0.00031 0.00023 -0.00040 -0.00016 -0.00044 -0.00018 -0.00016 -0.00040 0.00030 -0.00035 -0.00034 0.00000 0.00008 0.00015 0.00005 0.00013 0.00001 -0.00005 0.00001 -0.00027 -0.00002 -0.00003 0.00003 0.00004 -0.00008 -0.00010 -0.00004 -0.00013 -0.00013 -0.00003 0.00002 0.00001 -0.00007 -0.00013 0.00021 0.00006 0.00007 -0.00012 -0.00028 0.00007 0.00020 -0.00007 -0.00035 0.00042 0.00009 -0.00015 0.00007 0.00004 -0.00033 0.00029 -0.00006 -0.00012 0.00018 -0.00009 -0.00025 0.00034 -0.00001 -0.00005 0.00006 -0.00007 0.00014 -0.00007 -0.00004 0.00021 -0.00017 0.00008 0.00000 -0.00008 -0.00010 -0.00015 0.00025 0.00001 -0.00026 0.00027 -0.00019 -0.00031 0.00050 -0.00041 0.00008 0.00034 0.00011 0.00000 -0.00011 -0.00031 0.00014 0.00017 -0.00034 -0.00027 0.00061 0.00041 0.00020 0.00046 0.00025 -0.00015 -0.00017 -0.00020 -0.00022 -0.00013 -0.00004 -0.00008 0.00001 -0.00032 -0.00099 -0.00011 -0.00078 -0.00033 -0.00111 -0.00054 -0.00133 0.00015 0.00014 0.00017 0.00016 -0.00016 0.00008 -0.00018 0.00005 -0.00043 0.00040 -0.00053 0.00030 -0.00010 0.00005 0.00000 0.00014 0.00018 0.00006 0.00020 0.00007 -0.00006 -0.00004 -0.00007 -0.00006 -0.00001 -0.00014 0.00068 0.00054 0.00072 0.00120 0.00003 0.00050 0.00020 -0.00018 0.00097 0.00059 -0.00490 0.00337 -0.00568 0.00259 0.00038 -0.00045 0.00050 -0.00033 -0.00002 0.00001 -0.00015 -0.00011 0.00025 0.00039 0.00002 0.00016 0.00001 0.00041 -0.00013 0.00026 0.00151 0.00069 0.00103 0.00020 0.00482 0.00560 -0.00347 -0.00269 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00006 0.00000 0.00002 0.00000 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="192">-0.00005 -0.00022 -0.00003 -0.00025 0.00008 0.00027 0.00013 0.00027 0.00028 -0.00033 -0.00018 -0.00040 -0.00016 -0.00012 -0.00038 0.00025 -0.00032 -0.00034 -0.00006 0.00006 0.00012 0.00002 0.00009 0.00001 -0.00004 0.00001 -0.00024 -0.00002 -0.00006 0.00003 0.00001 -0.00010 -0.00008 -0.00003 -0.00014 -0.00011 -0.00001 0.00000 0.00001 -0.00006 -0.00012 0.00018 0.00004 0.00002 -0.00005 -0.00024 0.00007 0.00017 -0.00008 -0.00025 0.00033 0.00007 -0.00013 0.00006 0.00004 -0.00030 0.00026 -0.00004 -0.00007 0.00012 -0.00007 -0.00026 0.00032 0.00002 -0.00003 0.00001 -0.00007 0.00012 -0.00006 -0.00004 0.00018 -0.00014 0.00007 -0.00001 -0.00006 -0.00010 -0.00013 0.00022 -0.00001 -0.00025 0.00025 -0.00015 -0.00027 0.00042 -0.00039 0.00008 0.00031 0.00009 -0.00001 -0.00009 -0.00029 0.00015 0.00014 -0.00031 -0.00026 0.00057 0.00042 0.00020 0.00047 0.00025 -0.00015 -0.00018 -0.00020 -0.00023 -0.00013 -0.00004 -0.00008 0.00002 -0.00032 -0.00101 -0.00011 -0.00079 -0.00034 -0.00113 -0.00055 -0.00135 0.00015 0.00014 0.00018 0.00016 -0.00016 0.00008 -0.00018 0.00006 -0.00045 0.00040 -0.00054 0.00030 -0.00010 0.00005 0.00000 0.00014 0.00018 0.00005 0.00020 0.00007 -0.00005 -0.00004 -0.00007 -0.00006 -0.00001 -0.00015 0.00069 0.00055 0.00074 0.00122 0.00003 0.00051 0.00020 -0.00019 0.00099 0.00060 -0.00500 0.00343 -0.00579 0.00264 0.00039 -0.00045 0.00052 -0.00032 -0.00002 0.00001 -0.00015 -0.00011 0.00025 0.00040 0.00002 0.00016 0.00001 0.00042 -0.00014 0.00027 0.00154 0.00070 0.00104 0.00021 0.00491 0.00571 -0.00354 -0.00274 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00006 0.00000 0.00002 0.00000 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="192">2.65508 2.40873 2.41578 2.72375 2.73375 2.71278 2.72252 2.71127 2.79281 2.66795 2.81765 2.66637 2.70761 2.69357 2.66232 2.75274 2.66388 2.83845 2.82085 2.67804 2.67537 2.06596 2.66752 2.06827 2.07113 2.06883 2.59962 2.07310 2.78374 2.65522 2.06552 2.63675 2.06675 2.06854 2.66442 2.06660 2.09655 2.06939 2.11725 2.09565 2.09478 2.09275 2.08577 2.06120 2.13622 2.10672 2.10091 2.07556 2.09339 2.13399 2.05581 2.07203 2.08457 2.12659 2.09297 2.10302 2.08719 2.11950 2.11211 2.05158 2.12124 2.11820 2.04374 2.12564 2.09910 2.05845 2.10783 2.05685 2.11850 2.11530 2.08350 2.08439 2.10050 2.06112 2.12157 2.12845 2.05599 2.09874 2.12078 2.12484 2.03755 2.12322 2.10189 2.05807 2.07130 2.08183 2.13006 2.12003 2.13014 2.03302 2.06744 2.12216 2.09359 2.08145 2.06524 2.13650 0.00030 -3.14145 -3.14126 0.00017 3.14148 -0.00013 -0.00014 3.14143 3.14150 -0.00001 -0.00007 -3.14158 -0.00023 3.14087 3.14152 -0.00057 -0.00024 3.14078 3.14119 -0.00098 0.00012 -3.14147 -3.14145 0.00014 -0.00011 -3.14152 3.14147 0.00005 3.14122 0.00029 -0.00045 -3.14139 -0.00008 -3.14157 -3.14159 0.00011 0.00011 -3.14157 -3.14148 0.00003 3.14157 -0.00001 -0.00003 3.14158 -0.00001 3.14149 -3.14109 0.00040 0.00053 -3.14072 -3.14157 0.00036 0.00015 3.14147 -3.14087 0.00044 3.13798 0.00247 -0.00419 -3.13969 -3.14125 -0.00031 0.00043 3.14137 -0.00001 -3.14159 3.14150 -0.00008 0.00018 -3.14131 -3.14159 0.00011 0.00001 -3.14130 3.14149 0.00019 0.00111 -3.14109 -3.14084 0.00015 -3.13804 0.00412 -0.00255 3.13961 0.00001 -3.14158 3.14159 0.00000 -3.14158 0.00000 0.00000 3.14157 3.14158 0.00000 -0.00001 -3.14159</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000201 0.000035 0.005465 0.000695</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.231355e-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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 17 17 18 19 19 20 20 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">23 12 18 5 6 7 9 10 8 13 12 14 11 19 15 17 16 18 12 20 15 24 16 25 26 27 21 28 21 22 29 23 30 31 23 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.405 1.2748 1.2784 1.4415 1.4466 1.4354 1.4406 1.4346 1.4777 1.412 1.4911 1.4112 1.4329 1.4254 1.409 1.4566 1.4098 1.5022 1.4928 1.4171 1.4157 1.0932 1.4115 1.0945 1.096 1.0948 1.3758 1.097 1.4731 1.4051 1.093 1.3954 1.0937 1.0946 1.41 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-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 =   -0.0001|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">5 5 6 4 4 9 4 4 8 4 4 12 6 6 11 5 5 15 5 5 16 8 8 12 2 2 7 6 6 15 7 7 16 9 9 13 10 10 14 9 9 21 3 3 10 8 8 22 11 11 23 17 17 18 19 19 23 1 1 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">6 7 7 9 10 10 8 13 13 12 14 14 11 19 19 15 17 17 16 18 18 12 20 20 7 11 11 15 24 24 16 25 25 13 26 26 14 27 27 21 28 28 10 21 21 22 29 29 23 30 30 18 31 31 23 32 32 20 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">120.1238 118.567 121.3092 120.0753 120.0287 119.8959 119.5036 118.0971 122.3992 120.7203 120.3689 118.9108 119.9468 122.2833 117.77 118.7146 119.4443 121.8411 119.9161 120.5112 119.5727 121.4409 121.019 117.5401 121.5422 121.3785 117.0793 121.7892 120.2709 117.9398 120.7738 117.8416 121.3846 121.1999 119.3654 119.4347 120.3454 118.0942 121.5603 121.957 117.8068 120.2362 121.5124 121.7591 116.7284 121.6603 120.4447 117.895 118.6988 119.2757 122.0255 121.4631 122.0482 116.4886 118.4724 121.582 119.9457 119.2762 118.3442 122.3796</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =   -0.0001|-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 =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 9 9 4 4 13 13 4 4 8 8 4 4 14 14 4 4 12 12 6 6 19 19 6 6 11 11 5 5 17 17 5 5 15 15 5 5 18 18 5 5 16 16 8 8 20 20 8 8 12 12 6 6 24 24 7 7 25 25 9 9 28 28 3 3 10 10 8 8 29 29 11 11 30 30 19 19 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 19 19 19 19 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">9 10 9 10 8 13 8 13 12 14 12 14 15 17 15 17 16 18 16 18 11 19 11 19 15 24 15 24 2 11 2 11 16 25 16 25 12 20 12 20 22 29 22 29 13 26 13 26 21 28 21 28 14 27 14 27 3 21 3 21 2 7 2 7 23 30 23 30 9 26 9 26 10 27 10 27 18 31 18 31 17 31 17 31 23 32 23 32 1 22 1 22 1 20 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-0.0067 -180.0033 -180.0079 -0.0045 180.0021 0.0024 0.0033 180.0037 180.002 0.0012 0.0008 -180.0 0.0055 180.0162 180.002 0.0128 0.0053 180.018 180.0088 0.0214 -0.0017 -180.0009 -180.0021 -0.0013 0.003 -180.0006 180.0034 -0.0003 180.0044 -0.0063 0.0051 -180.0055 0.0011 -180.0011 -179.9996 -0.0019 -0.0041 -180.0017 -180.0048 -0.0024 180.0018 0.002 0.0025 180.0028 -0.0001 180.0023 -180.0111 -0.0087 -0.0118 -180.0195 -180.0007 -0.0084 -0.0029 180.0035 -180.0155 -0.009 180.0793 -0.0548 0.0919 -180.0422 -180.0027 0.0079 -0.005 180.0056 0.0005 -180.0006 180.0028 0.0017 -0.0043 -180.0067 -180.0007 -0.0031 -0.0003 -180.007 180.0021 -0.0046 -0.0247 -180.0111 -180.0168 -0.0032 -180.0778 -0.0907 0.0566 180.0438 -0.0007 -180.0005 179.9991 -0.0008 -179.9991 0.0014 0.0021 180.0026 179.9991 -0.0013 -0.001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="5.973036"
                                 y3="0.144296"
                                 z3="-0.001926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.798308"
                                 y3="2.897174"
                                 z3="0.003216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.08231"
                                 y3="1.390096"
                                 z3="-0.002096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.445199"
                                 y3="0.025044"
                                 z3="0.000506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.832859"
                                 y3="-0.266373"
                                 z3="0.000192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.507509"
                                 y3="-1.052206"
                                 z3="0.000855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.032578"
                                 y3="1.396493"
                                 z3="0.000523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.948651"
                                 y3="-0.739035"
                                 z3="0.000287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.274297"
                                 y3="-1.633204"
                                 z3="0.00077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.780505"
                                 y3="0.809343"
                                 z3="-0.000634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.386833"
                                 y3="0.60156"
                                 z3="0.000558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.420904"
                                 y3="1.742787"
                                 z3="0.001615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.045459"
                                 y3="-2.357521"
                                 z3="0.00152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.962269"
                                 y3="2.414473"
                                 z3="-0.000192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.339637"
                                 y3="-2.650982"
                                 z3="0.00155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.353021"
                                 y3="2.118299"
                                 z3="-0.000892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.714283"
                                 y3="-1.911428"
                                 z3="0.000606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.250908"
                                 y3="0.505795"
                                 z3="-0.001309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.9126"
                                 y3="-1.767932"
                                 z3="-0.000739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.753862"
                                 y3="0.911923"
                                 z3="-0.000145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.627674"
                                 y3="-0.929419"
                                 z3="-0.000291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.276563"
                                 y3="-1.482628"
                                 z3="-0.001486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.670254"
                                 y3="-0.13939"
                                 z3="-0.001175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.747878"
                                 y3="-3.195018"
                                 z3="0.002003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.632372"
                                 y3="3.460312"
                                 z3="-0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.651995"
                                 y3="-3.696496"
                                 z3="0.002147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.082349"
                                 y3="2.936893"
                                 z3="-0.001628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.011068"
                                 y3="-2.964068"
                                 z3="0.001271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.590432"
                                 y3="-2.812228"
                                 z3="-0.000991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.073592"
                                 y3="1.960863"
                                 z3="0.000158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.702779"
                                 y3="-1.120244"
                                 z3="-0.000423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.01472"
                                 y3="-2.28578"
                                 z3="-0.002314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 9 F 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.21120319999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H9FO2/c21-11-3-5-12-13-4-1-10-2-8-17(22)14-6-7-15(19(13)18(10)14)20(23)16(12)9-11/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,22,13,19,16,14,21,20,9,23,8,6,10,7,11,18,5,4,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:32FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s8;s2s7s11;s6;s7;s9s13;s10s14;s9;s3s10;s8;s11;s17s18;s19;s1s20s22;s13;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
                            size="3">0.6579040 0.1640329 0.1312971</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
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                  </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"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="1.819685"
                                 y3="2.945634"
                                 z3="-0.000641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.145444"
                                 y3="1.454223"
                                 z3="-0.000566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.443969"
                                 y3="0.009742"
                                 z3="0.000125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.856684"
                                 y3="-0.27677"
                                 z3="0.00033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.516246"
                                 y3="-1.072212"
                                 z3="0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.021847"
                                 y3="1.381667"
                                 z3="-0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.961237"
                                 y3="-0.762833"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.31644"
                                 y3="-1.642066"
                                 z3="0.000469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.807154"
                                 y3="0.797792"
                                 z3="0.000321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.400738"
                                 y3="0.600986"
                                 z3="-0.000234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.427366"
                                 y3="1.732747"
                                 z3="-0.000449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.026043"
                                 y3="-2.39638"
                                 z3="0.000433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.975755"
                                 y3="2.421628"
                                 z3="-0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.361342"
                                 y3="-2.678012"
                                 z3="0.000518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.357696"
                                 y3="2.134061"
                                 z3="-0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.747035"
                                 y3="-1.915837"
                                 z3="0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.281865"
                                 y3="0.511613"
                                 z3="0.000939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.957997"
                                 y3="-1.781824"
                                 z3="0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.78066"
                                 y3="0.923554"
                                 z3="-0.00036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.681637"
                                 y3="-0.906228"
                                 z3="0.000281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.328647"
                                 y3="-1.472737"
                                 z3="0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.711729"
                                 y3="-0.115749"
                                 z3="-0.000224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.720177"
                                 y3="-3.240993"
                                 z3="0.000489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.608078"
                                 y3="3.452496"
                                 z3="-0.000474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.699299"
                                 y3="-3.720624"
                                 z3="0.000586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.108722"
                                 y3="2.930606"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.06729"
                                 y3="-2.965098"
                                 z3="0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.671655"
                                 y3="-2.836672"
                                 z3="0.000289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.084306"
                                 y3="1.974278"
                                 z3="-0.000579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.757096"
                                 y3="-1.110262"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.092332"
                                 y3="-2.255593"
                                 z3="0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 9 F 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.21120319999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H9FO2/c21-11-3-5-12-13-4-1-10-2-8-17(22)14-6-7-15(19(13)18(10)14)20(23)16(12)9-11/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,22,13,19,16,14,21,20,9,23,8,6,10,7,11,18,5,4,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:32FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s8;s2s7s11;s6;s7;s9s13;s10s14;s9;s3s10;s8;s11;s17s18;s19;s1s20s22;s13;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.076240 0.000000 11.299394 7.123014 0.000000 6.529498 3.707235 4.918374 0.000000 7.953442 4.888719 3.716488 1.441476 0.000000 5.708150 4.223984 6.199807 1.446595 2.502703 0.000000 6.220049 2.416037 5.124111 1.435397 2.473265 2.512183 0.000000 4.230556 3.711168 7.444478 2.526240 3.848737 1.477740 2.920874 0.000000 8.597011 6.176935 4.194075 2.496922 1.440628 2.889437 3.795803 4.367102 0.000000 8.910922 5.101065 2.428684 2.491117 1.434599 3.813384 2.845847 5.017280 2.488716 0.000000 3.705131 2.415574 7.594267 2.905500 4.346964 2.520100 2.545266 1.432887 5.223319 5.211609 0.000000 4.904539 1.274758 6.578709 2.543745 3.850083 2.949227 1.491132 2.552046 5.040382 4.336507 1.492762 0.000000 6.586188 5.635093 6.447590 2.451598 2.835032 1.411992 3.778351 2.532480 2.460938 4.269630 3.824054 4.360436 0.000000 7.403073 2.844129 4.280441 2.469817 2.838554 3.799078 1.411192 4.332057 4.279141 2.447624 3.836072 2.499910 4.921058 0.000000 7.977828 6.460986 5.603106 2.840000 2.451801 2.470613 4.274955 3.835029 1.409041 3.764516 4.990499 5.218400 1.415681 5.114197 0.000000 8.661655 4.255486 2.869446 2.859210 2.462340 4.305778 2.454035 5.200498 3.776352 1.409833 4.999301 3.806277 5.119288 1.411543 4.914140 0.000000 10.053154 7.390688 3.648678 3.823363 2.501993 4.345948 4.974993 5.823555 1.456555 2.871786 6.643005 6.331397 3.803556 5.147193 2.504484 4.281581 0.000000 10.369880 6.569123 1.278391 3.870572 2.550109 5.052759 4.347960 6.371856 2.915687 1.502223 6.683202 5.838364 5.197548 3.818183 4.324716 2.516896 2.485670 0.000000 3.695265 4.862573 8.725695 3.844876 5.044436 2.542773 4.345934 1.425437 5.276288 6.315962 2.447105 3.833411 2.995669 5.757032 4.411331 6.602328 6.706371 7.594436 0.000000 2.416328 2.816777 8.941864 4.322330 5.763716 3.826157 3.830003 2.480766 6.614910 6.589014 1.417121 2.488531 5.011897 4.986754 6.277855 6.256575 8.045392 8.073042 2.827692 0.000000 10.820371 7.556721 2.405586 4.335532 2.894232 5.200532 5.191156 6.644422 2.477017 2.533253 7.240976 6.654630 4.937895 4.980782 3.763453 3.826756 1.375787 1.473123 7.689647 8.657861 0.000000 2.417321 5.081033 9.915922 4.997560 6.299893 3.833383 5.203309 2.471557 6.647245 7.488321 2.831459 4.323490 4.400628 6.580484 5.816242 7.597116 8.087829 8.836208 1.405069 2.458150 9.028076 0.000000 1.405034 4.211411 9.981416 5.157224 6.570386 4.303127 4.964775 2.825583 7.191996 7.574176 2.419584 3.768816 5.211232 6.227821 6.591463 7.418787 8.648179 9.015449 2.418963 1.395363 9.426567 1.410025 0.000000 6.366612 6.283572 7.513359 3.452899 3.927700 2.178348 4.681836 2.771553 3.431853 5.362261 4.193458 5.023765 1.093249 5.911131 2.156309 6.193909 4.659616 6.253198 2.671518 5.168172 5.884788 4.018431 5.069481 0.000000 7.444000 2.480109 4.957902 3.446664 3.932740 4.662305 2.152209 4.936637 5.373367 3.447230 4.145369 2.664689 5.883151 1.094475 6.176613 2.190761 6.218686 4.705902 6.333640 5.065231 5.965933 6.973463 6.405678 6.824006 0.000000 8.709750 7.538053 6.217311 3.935923 3.447448 3.452930 5.370961 4.706172 2.168240 4.652249 5.957065 6.286119 2.174954 6.184722 1.096017 5.891589 2.729557 4.957972 5.044735 7.183198 4.100630 6.433439 7.355026 2.466559 7.255648 0.000000 9.591551 4.928430 2.515541 3.953778 3.443089 5.400273 3.453695 6.272637 4.640802 2.154029 5.981746 4.691584 6.180901 2.192853 5.874516 1.094772 4.888297 2.688455 7.681932 7.175781 4.146728 8.643141 8.392838 7.262858 2.554524 6.798922 0.000000 10.629458 8.342256 4.548936 4.688084 3.480501 4.959014 5.938011 6.418186 2.194513 3.968285 7.385956 7.229177 4.132652 6.210830 2.721134 5.378116 1.097047 3.483327 7.124240 8.758534 2.148574 8.527538 9.229841 4.795410 7.290519 2.485598 5.973122 0.000000 4.560684 5.844734 8.917332 4.220092 5.201822 2.785517 5.004931 2.192145 5.129150 6.574699 3.448317 4.735805 2.681999 6.399478 4.036117 7.071248 6.484406 7.717672 1.093021 3.920356 7.602468 2.146146 3.400783 1.992923 7.092974 4.459441 8.165430 6.740168 0.000000 2.679108 2.464152 9.244390 4.936059 6.353155 4.691712 4.148696 3.463986 7.351701 6.991162 2.172632 2.667896 5.964240 5.079798 7.162324 6.443983 8.744307 8.493069 3.921336 1.093720 9.227084 3.455664 2.182171 6.206159 4.919715 8.116773 7.256323 9.531315 5.014062 0.000000 11.911341 8.594062 2.636419 5.429892 3.988474 6.273457 6.253222 7.726149 3.481512 3.513236 8.335384 7.726525 5.924423 5.944364 4.666957 4.699102 2.165478 2.192438 8.740928 9.752189 1.094642 10.092255 10.515956 6.818730 6.879764 4.824904 4.831408 2.509155 8.603739 10.313466 0.000000 2.638882 6.145159 10.889205 5.981836 7.225272 4.726622 6.275706 3.468730 7.434133 8.469063 3.924885 5.416533 5.068245 7.661467 6.467484 8.647079 8.845894 9.774099 2.186286 3.439107 9.866674 1.093653 2.173429 4.481825 8.067029 6.947847 9.703296 9.187060 2.489444 4.348324 10.909714 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6464325 0.1601260 0.1283362</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= 238 238 238 238 238 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 12246 NPrTT= 64771 LenC2= 10627 LenP2D= 35118.</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= 248 RedAO= T EigKep= 9.40D-05 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 238 238 238 238 238 MxSgAt= 32 MxSgA2= 32.</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">-1016.29153388149</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.29409102782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002557146323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.89377871106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.400312316761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.44964663520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.555867924142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.44484613671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004800498484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.53723765237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092391515659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56321216624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025974513869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56847700114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005264834900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56886945190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000392450761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56904859721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179145304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56906726143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018664222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56907693059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009669163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56907908228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002151691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56907932978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000247495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56907886475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000465025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56907854485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000319899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56890754832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000170996530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56891784710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010298776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56891781207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56891785071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56891785463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56891785518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56891785526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56891785529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1016.56891786</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.012872550209e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.798837616838e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.055858801997e+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=      206102 IEndB=      206102 NGot=   402653184 MDV=   402525475</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525475 LenY=   402463530</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">3.29434994e-01 -2.30945659e+00 -3.84218162e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">9 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055773938 0.011455444 -0.000031953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026469224 0.078081064 0.000099693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060703704 0.062365513 -0.000079744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006096991 0.001706899 -0.000007092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007464033 -0.000367293 0.000002037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010890887 0.014789802 0.000003915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016811199 -0.015236273 0.000022071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011306008 -0.007760329 -0.000004659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021681215 0.009931268 -0.000015469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007517445 -0.023415251 -0.000015351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004177110 0.008358869 0.000016553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023210224 -0.068817961 -0.000119940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005640564 -0.017478417 0.000001626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021090851 0.017757189 -0.000006057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013966109 -0.012198590 0.000012853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012100014 0.025163515 -0.000010072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025640200 -0.020795024 0.000022456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051909635 -0.058259057 0.000120642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000979456 -0.008294252 0.000005775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004784127 0.003477532 0.000005605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021063856 0.022409598 -0.000046134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000204439 -0.007442065 -0.000002392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038287635 -0.002293399 0.000024872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001437946 -0.000183304 0.000002589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002327468 -0.002399265 0.000002277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002754117 -0.002355896 0.000000104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001387738 -0.002804975 0.000002823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001616388 -0.002274465 0.000002758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002638767 0.000106928 -0.000006562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028514 -0.001979295 -0.000000802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002339096 -0.001524555 -0.000000333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003072904 0.000276048 -0.000002091</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078081064</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019720482</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58771311441</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772119986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008085452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58771480171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006398146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772196151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007159794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772223742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000275911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772225807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772226707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772226741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772226746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772226747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1016.58772227</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.011696194820e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.760171545970e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.037182247768e+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=      206102 IEndB=      206102 NGot=   402653184 MDV=   402525475</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525475 LenY=   402463530</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="248">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-24.291003 -18.767325 -18.758243 -10.013149 -10.004971 -9.995164 -9.958916 -9.957330 -9.953516 -9.951133 -9.949815 -9.948940 -9.947856 -9.946345 -9.945790 -9.945719 -9.945550 -9.945143 -9.944190 -9.937715 -9.937168 -9.936589 -9.929099 -1.120452 -0.960717 -0.947940 -0.844566 -0.821147 -0.788742 -0.780033 -0.737467 -0.725293 -0.713028 -0.706931 -0.684772 -0.643080 -0.616971 -0.599662 -0.585141 -0.580916 -0.563517 -0.531903 -0.514968 -0.491087 -0.486066 -0.483547 -0.463889 -0.455214 -0.443519 -0.428286 -0.422949 -0.416712 -0.416548 -0.406012 -0.404711 -0.402598 -0.388820 -0.382586 -0.376913 -0.373224 -0.368512 -0.361967 -0.358288 -0.352092 -0.343610 -0.330237 -0.324895 -0.324566 -0.315362 -0.302592 -0.264834 -0.262745 -0.255909 -0.251824 -0.223134 -0.216635 -0.211563 -0.158715 -0.107443 -0.083954 -0.074293 -0.066869 -0.031975 -0.017239 0.032854 0.033012 0.042264 0.069061 0.083620 0.092493 0.095778 0.102687 0.109503 0.125069 0.133014 0.138254 0.146015 0.150208 0.150937 0.152747 0.160490 0.173522 0.177640 0.188320 0.193105 0.199770 0.204074 0.217752 0.224488 0.231902 0.239221 0.243125 0.244218 0.252750 0.257177 0.262445 0.262890 0.271044 0.277289 0.282902 0.284078 0.286083 0.302378 0.307441 0.308037 0.312366 0.321114 0.322151 0.322768 0.324415 0.331766 0.337250 0.345951 0.349009 0.353081 0.358182 0.362286 0.365081 0.368227 0.368718 0.369169 0.378059 0.382662 0.389938 0.405734 0.409187 0.409331 0.419417 0.436608 0.440181 0.448956 0.455858 0.465548 0.470642 0.474578 0.485606 0.494471 0.500157 0.514280 0.516659 0.522958 0.533660 0.539301 0.552313 0.577856 0.583303 0.583998 0.593983 0.607181 0.622483 0.632703 0.641432 0.647708 0.653329 0.674613 0.678687 0.699975 0.726833 0.752120 0.754650 0.767688 0.792570 0.799419 0.804775 0.812769 0.854801 0.860802 0.882186 0.888613 0.920939 0.925796 0.935534 0.940476 0.948605 0.955052 0.956550 0.970490 0.979656 0.984691 1.004113 1.011518 1.025252 1.057544 1.079619 1.090627 1.107636 1.122794 1.137360 1.159165 1.176005 1.178402 1.187863 1.224689 1.244449 1.248246 1.262463 1.287357 1.334440 1.376934 1.392848 1.445169 1.485638 1.675020 1.688679 1.924741 22.191692 22.389311 22.468289 22.490666 22.505437 22.538210 22.558597 22.591299 22.602840 22.609234 22.651767 22.655455 22.691057 22.707069 22.713727 22.733955 22.743072 22.754616 22.772725 22.800761 41.539525 41.548006 52.975935</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">37.167752 29.116999 29.117303 15.956794 15.953904 15.955209 15.953113 15.953084 15.951719 15.952509 15.951475 15.951971 15.951611 15.953785 15.953621 15.954124 15.952083 15.954098 15.953391 15.952393 15.953260 15.953273 15.953709 3.668332 2.590209 2.596873 1.511527 1.549405 1.543820 1.591302 1.624904 1.694952 1.681097 1.685340 1.808433 1.724327 1.545297 1.619227 1.560595 1.601627 1.557332 1.865152 1.309251 1.472204 1.550182 1.801156 1.546850 1.503828 1.464689 1.675824 1.362586 1.468762 1.432047 1.404940 1.540746 1.629350 1.658239 1.372193 1.786890 1.557647 1.742813 1.944898 1.257749 2.026873 1.467905 2.312791 1.830137 1.228882 1.752682 1.509750 1.302573 1.207417 1.317219 1.578401 2.373907 1.601028 2.368759 1.706222 1.596583 1.638061 1.482415 1.478020 1.754974 1.753615 2.496221 1.834545 1.817513 1.424956 1.371452 1.269196 1.992777 1.354412 1.386076 1.325543 1.519631 1.350134 1.581079 2.126051 1.245381 1.472551 1.322629 1.629400 1.321662 1.505655 1.526384 1.329688 1.842329 1.831025 1.245475 1.432649 1.501970 1.292661 1.179672 1.975004 1.291887 1.781355 1.568269 1.302167 1.771211 1.363353 1.933137 2.102961 1.975295 1.957937 1.406636 2.033247 1.394354 2.191539 1.356619 1.794007 1.551364 1.801103 1.707867 1.503677 1.886265 1.980999 1.662550 1.400749 2.080793 2.230840 1.455727 2.436161 1.841521 2.334951 2.204965 2.272584 1.483194 1.481533 1.494334 2.385207 1.509714 2.525970 2.613344 2.481969 1.501206 2.360047 2.444278 2.314863 1.573371 2.279801 2.349037 1.560693 2.472709 2.069484 2.612790 1.643554 2.935125 2.908129 2.797145 2.835803 3.073576 3.067226 1.674137 2.940169 2.016471 2.479781 2.711358 2.352425 2.086273 2.207104 2.608893 2.221165 2.553009 2.363256 2.217885 2.563331 2.679037 3.363633 2.429583 2.930839 2.648769 2.866873 2.765214 2.771714 2.886685 2.684726 2.881073 2.962672 2.833200 2.896438 2.872665 2.889704 2.786302 2.923473 2.871536 2.807671 3.071552 2.838560 2.989315 2.990231 2.916336 2.915832 3.106211 3.023611 3.159775 3.092921 2.918909 2.824767 2.848434 2.867989 2.937400 2.933096 5.179461 5.168389 6.408475 57.415193 57.405446 57.411036 57.408192 57.409777 57.404875 57.400268 57.410934 57.412761 57.413338 57.404457 57.406869 57.401096 57.395948 57.398305 57.398797 57.393802 57.387529 57.387332 57.380497 105.843455 105.843078 135.434601</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.011696194820D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2696.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  9 12:13:33 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">F O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.159806 -0.136121 -0.166166 0.135018 0.070536 0.413999 0.262707 0.290413 0.513981 0.247432 0.220341 -0.378565 -0.477705 -0.452436 -0.558064 -0.444928 -0.376571 -0.051455 -0.303621 -0.588588 -0.356738 -0.440491 0.360177 0.230704 0.294544 0.252032 0.289849 0.245128 0.227712 0.314139 0.258250 0.264293</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.99516 -9.95892 -9.95733 -9.95352 -9.95113 -9.94982 -9.94894 -9.94786 -9.94635 -9.94579 -9.94572 -9.94555 -9.94514 -9.94419 -9.93772 -9.93717 -9.93659 -9.92910 -1.12045 -0.96072 -0.94794 -0.84457 -0.82115 -0.78874 -0.78003 -0.73747 -0.72529 -0.71303 -0.70693 -0.68477 -0.64308 -0.61697 -0.59966 -0.58514 -0.58092 -0.56352 -0.53190 -0.51497 -0.49109 -0.48607 -0.48355 -0.46389 -0.45521 -0.44352 -0.42829 -0.42295 -0.41671 -0.41655 -0.40601 -0.40471 -0.40260 -0.38882 -0.38259 -0.37691 -0.37322 -0.36851 -0.36197 -0.35829 -0.35209 -0.34361 -0.33024 -0.32489 -0.32457 -0.31536 -0.30259 -0.26483 -0.26275 -0.25591 -0.25182 -0.22313 -0.21664 -0.21156</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.15872 -0.10744 -0.08395 -0.07429 -0.06687 -0.03197 -0.01724 0.03285 0.03301 0.04226 0.06906 0.08362 0.09249 0.09578 0.10269 0.10950 0.12507 0.13301 0.13825 0.14601 0.15021 0.15094 0.15275 0.16049 0.17352 0.17764 0.18832 0.19311 0.19977 0.20407 0.21775 0.22449 0.23190 0.23922 0.24313 0.24422 0.25275 0.25718 0.26245 0.26289 0.27104 0.27729 0.28290 0.28408 0.28608 0.30238 0.30744 0.30804 0.31237 0.32111 0.32215 0.32277 0.32441 0.33177 0.33725 0.34595 0.34901 0.35308 0.35818 0.36229 0.36508 0.36823 0.36872 0.36917 0.37806 0.38266 0.38994 0.40573 0.40919 0.40933 0.41942 0.43661 0.44018 0.44896 0.45586 0.46555 0.47064 0.47458 0.48561 0.49447 0.50016 0.51428 0.51666 0.52296 0.53366 0.53930 0.55231 0.57786 0.58330 0.58400 0.59398 0.60718 0.62248 0.63270 0.64143 0.64771 0.65333 0.67461 0.67869 0.69997 0.72683 0.75212 0.75465 0.76769 0.79257 0.79942 0.80478 0.81277 0.85480 0.86080 0.88219 0.88861 0.92094 0.92580 0.93553 0.94048 0.94861 0.95505 0.95655 0.97049 0.97966 0.98469 1.00411 1.01152 1.02525 1.05754 1.07962 1.09063 1.10764 1.12279 1.13736 1.15916 1.17600 1.17840 1.18786 1.22469 1.24445 1.24825 1.26246 1.28736 1.33444 1.37693 1.39285 1.44517 1.48564 1.67502 1.68868 1.92474 22.19169 22.38931 22.46829 22.49067 22.50544 22.53821 22.55860 22.59130 22.60284 22.60923 22.65177 22.65545 22.69106 22.70707 22.71373 22.73396 22.74307 22.75462 22.77273 22.80076 41.53952 41.54801 52.97594</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="248">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="248">-24.29100 -18.76732 -18.75824 -10.01315 -10.00497 -9.99516 -9.95892 -9.95733 -9.95352 -9.95113 -9.94982 -9.94894 -9.94786 -9.94635 -9.94579 -9.94572 -9.94555 -9.94514 -9.94419 -9.93772 -9.93717 -9.93659 -9.92910 -1.12045 -0.96072 -0.94794 -0.84457 -0.82115 -0.78874 -0.78003 -0.73747 -0.72529 -0.71303 -0.70693 -0.68477 -0.64308 -0.61697 -0.59966 -0.58514 -0.58092 -0.56352 -0.53190 -0.51497 -0.49109 -0.48607 -0.48355 -0.46389 -0.45521 -0.44352 -0.42829 -0.42295 -0.41671 -0.41655 -0.40601 -0.40471 -0.40260 -0.38882 -0.38259 -0.37691 -0.37322 -0.36851 -0.36197 -0.35829 -0.35209 -0.34361 -0.33024 -0.32489 -0.32457 -0.31536 -0.30259 -0.26483 -0.26275 -0.25591 -0.25182 -0.22313 -0.21664 -0.21156 -0.15872 -0.10744 -0.08395 -0.07429 -0.06687 -0.03197 -0.01724 0.03285 0.03301 0.04226 0.06906 0.08362 0.09249 0.09578 0.10269 0.10950 0.12507 0.13301 0.13825 0.14601 0.15021 0.15094 0.15275 0.16049 0.17352 0.17764 0.18832 0.19311 0.19977 0.20407 0.21775 0.22449 0.23190 0.23922 0.24313 0.24422 0.25275 0.25718 0.26245 0.26289 0.27104 0.27729 0.28290 0.28408 0.28608 0.30238 0.30744 0.30804 0.31237 0.32111 0.32215 0.32277 0.32441 0.33177 0.33725 0.34595 0.34901 0.35308 0.35818 0.36229 0.36508 0.36823 0.36872 0.36917 0.37806 0.38266 0.38994 0.40573 0.40919 0.40933 0.41942 0.43661 0.44018 0.44896 0.45586 0.46555 0.47064 0.47458 0.48561 0.49447 0.50016 0.51428 0.51666 0.52296 0.53366 0.53930 0.55231 0.57786 0.58330 0.58400 0.59398 0.60718 0.62248 0.63270 0.64143 0.64771 0.65333 0.67461 0.67869 0.69997 0.72683 0.75212 0.75465 0.76769 0.79257 0.79942 0.80478 0.81277 0.85480 0.86080 0.88219 0.88861 0.92094 0.92580 0.93553 0.94048 0.94861 0.95505 0.95655 0.97049 0.97966 0.98469 1.00411 1.01152 1.02525 1.05754 1.07962 1.09063 1.10764 1.12279 1.13736 1.15916 1.17600 1.17840 1.18786 1.22469 1.24445 1.24825 1.26246 1.28736 1.33444 1.37693 1.39285 1.44517 1.48564 1.67502 1.68868 1.92474 22.19169 22.38931 22.46829 22.49067 22.50544 22.53821 22.55860 22.59130 22.60284 22.60923 22.65177 22.65545 22.69106 22.70707 22.71373 22.73396 22.74307 22.75462 22.77273 22.80076 41.53952 41.54801 52.97594</array>
                        <matrix cols="248"
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">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</array>
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                                dataType="xsd:double"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">F O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.191655 -0.174069 -0.210080 0.140456 0.088990 0.386643 0.270606 0.297253 0.496820 0.246034 0.235508 -0.403933 -0.464251 -0.445221 -0.526946 -0.431772 -0.391170 -0.038014 -0.320892 -0.565101 -0.347612 -0.401093 0.348942 0.233651 0.299698 0.249027 0.294474 0.245997 0.232494 0.321451 0.260155 0.263610</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.42864631e-01 -2.57632382e+00 7.98555154e-04</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">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5326 -0.0050 0.0025</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">36.3447 -59.5504 -0.0186 -6.5784 -113.5934 0.0378 5.0099 10.1107 0.0084 -0.0113</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8783.3792 -2024.1675 -140.9761 310.5471 0.0852 -60.0396 0.1536 0.2162 0.1633 -1550.6364 -1334.8731 -410.9955 0.1152 0.0780 1.0415</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1016.5877223</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.397E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.667E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.7437757,11.4560781,1.2876975,1.8828959,-0.0037321,0.0018447</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H9F1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2428646 -2.5763238 0.0007986</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000069441 0.000197165 0.000095622</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000039508 -0.000024214 -0.000010303</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000018609 0.000102400 0.000029718</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000048306 0.000014076 -0.000299301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000027340 -0.000025768 0.000001237</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000063153 0.000072343 -0.000000899</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000027129 -0.000012902 0.000000714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004290 0.000002071 -0.000002109</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                        id="a2"
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                        y3="2.94563404"
                        z3="-0.00064115"/>
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                        x3="-5.14544421"
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                        z3="-0.00056592"/>
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                        id="a4"
                        x3="-0.44396856"
                        y3="0.00974184"
                        z3="0.00012531"/>
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                        id="a5"
                        x3="-1.85668384"
                        y3="-0.27677011"
                        z3="0.00032978"/>
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                        id="a6"
                        x3="0.51624569"
                        y3="-1.07221224"
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                        id="a7"
                        x3="-0.02184688"
                        y3="1.38166672"
                        z3="-0.00018271"/>
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                        x3="1.96123721"
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                        x3="-2.31644047"
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                        x3="-0.97575545"
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                        z3="-0.00025493"/>
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                        x3="-1.36134211"
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                        z3="0.00051848"/>
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                        id="a16"
                        x3="-2.35769564"
                        y3="2.13406089"
                        z3="-0.00000252"/>
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                        id="a17"
                        x3="-3.74703505"
                        y3="-1.91583677"
                        z3="0.00031587"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.28186547"
                        y3="0.51161328"
                        z3="0.00093911"/>
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                        id="a19"
                        x3="2.9579966"
                        y3="-1.78182398"
                        z3="0.00012711"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.78065967"
                        y3="0.92355357"
                        z3="-0.00036027"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.68163696"
                        y3="-0.90622769"
                        z3="0.00028149"/>
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                        id="a22"
                        x3="4.32864726"
                        y3="-1.47273715"
                        z3="0.00000455"/>
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                        id="a23"
                        x3="4.71172854"
                        y3="-0.11574859"
                        z3="-0.00022443"/>
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                        id="a24"
                        x3="0.72017722"
                        y3="-3.24099306"
                        z3="0.00048941"/>
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                        id="a25"
                        x3="-0.60807774"
                        y3="3.45249642"
                        z3="-0.00047371"/>
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                        id="a26"
                        x3="-1.69929934"
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                        z3="0.0005856"/>
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                        id="a27"
                        x3="-3.10872201"
                        y3="2.93060608"
                        z3="0.00005882"/>
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                        id="a28"
                        x3="-4.06728998"
                        y3="-2.96509816"
                        z3="0.00009674"/>
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                        id="a29"
                        x3="2.67165482"
                        y3="-2.83667184"
                        z3="0.00028852"/>
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                        id="a30"
                        x3="4.0843064"
                        y3="1.97427762"
                        z3="-0.00057944"/>
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                        id="a31"
                        x3="-5.7570958"
                        y3="-1.11026245"
                        z3="-0.00001325"/>
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                        id="a32"
                        x3="5.09233211"
                        y3="-2.25559263"
                        z3="0.00007994"/>
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               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.21120319999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H9FO2/c21-11-3-5-12-13-4-1-10-2-8-17(22)14-6-7-15(19(13)18(10)14)20(23)16(12)9-11/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,22,13,19,16,14,21,20,9,23,8,6,10,7,11,18,5,4,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:32FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s8;s2s7s11;s6;s7;s9s13;s10s14;s9;s3s10;s8;s11;s17s18;s19;s1s20s22;s13;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000186437</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H9FO2)]</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>
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                        id="a1"
                        x3="6.08303"
                        y3="0.19026"
                        z3="-0.00033"/>
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                        id="a2"
                        x3="1.81969"
                        y3="2.94563"
                        z3="-0.00064"/>
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                        id="a3"
                        x3="-5.14544"
                        y3="1.45422"
                        z3="-0.00057"/>
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                        id="a4"
                        x3="-0.44397"
                        y3="0.00974"
                        z3="0.00013"/>
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                        id="a5"
                        x3="-1.85668"
                        y3="-0.27677"
                        z3="0.00033"/>
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                        id="a6"
                        x3="0.51625"
                        y3="-1.07221"
                        z3="0.00021"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.02185"
                        y3="1.38167"
                        z3="-0.00018"/>
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                        id="a8"
                        x3="1.96124"
                        y3="-0.76283"
                        z3="0.00004"/>
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                        id="a9"
                        x3="-2.31644"
                        y3="-1.64207"
                        z3="0.00047"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.80715"
                        y3="0.79779"
                        z3="0.00032"/>
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                        id="a11"
                        x3="2.40074"
                        y3="0.60099"
                        z3="-0.00023"/>
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                        id="a12"
                        x3="1.42737"
                        y3="1.73275"
                        z3="-0.00045"/>
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                        id="a13"
                        x3="0.02604"
                        y3="-2.39638"
                        z3="0.00043"/>
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                        id="a14"
                        x3="-0.97576"
                        y3="2.42163"
                        z3="-0.00026"/>
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                        id="a15"
                        x3="-1.36134"
                        y3="-2.67801"
                        z3="0.00052"/>
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                        id="a16"
                        x3="-2.3577"
                        y3="2.13406"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.74704"
                        y3="-1.91584"
                        z3="0.00032"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.28186"
                        y3="0.51161"
                        z3="0.00094"/>
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                        id="a19"
                        x3="2.9580"
                        y3="-1.78182"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.78066"
                        y3="0.92355"
                        z3="-0.00036"/>
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                        id="a21"
                        x3="-4.68164"
                        y3="-0.90623"
                        z3="0.00028"/>
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                        id="a22"
                        x3="4.32865"
                        y3="-1.47274"
                        z3="0.00001"/>
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                        id="a23"
                        x3="4.71173"
                        y3="-0.11575"
                        z3="-0.00022"/>
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                        id="a24"
                        x3="0.72018"
                        y3="-3.24099"
                        z3="0.00049"/>
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                        id="a25"
                        x3="-0.60808"
                        y3="3.4525"
                        z3="-0.00047"/>
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                        id="a26"
                        x3="-1.6993"
                        y3="-3.72062"
                        z3="0.00059"/>
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                        id="a27"
                        x3="-3.10872"
                        y3="2.93061"
                        z3="0.00006"/>
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                        id="a28"
                        x3="-4.06729"
                        y3="-2.9651"
                        z3="0.0001"/>
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                        id="a29"
                        x3="2.67166"
                        y3="-2.83667"
                        z3="0.00029"/>
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                        id="a30"
                        x3="4.08431"
                        y3="1.97428"
                        z3="-0.00058"/>
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                        id="a31"
                        x3="-5.7571"
                        y3="-1.11026"
                        z3="-0.00001"/>
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                        id="a32"
                        x3="5.09233"
                        y3="-2.25559"
                        z3="0.00008"/>
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                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
               </bondArray>
               <formula concise="C 20 H 9 F 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.21120319999983</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/C20H9FO2/c21-11-3-5-12-13-4-1-10-2-8-17(22)14-6-7-15(19(13)18(10)14)20(23)16(12)9-11/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,22,13,19,16,14,21,20,9,23,8,6,10,7,11,18,5,4,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:32FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s8;s2s7s11;s6;s7;s9s13;s10s14;s9;s3s10;s8;s11;s17s18;s19;s1s20s22;s13;s14;s15;s16;s17;s19;s20;s21;s22;/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-3855.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=000186437-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000186437</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">19 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">18.9984033 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 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="32">1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000299 0.000076 0.001544 0.000381</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.064757e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                  </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="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">1694.7053950069</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="6.083034"
                                 y3="0.190263"
                                 z3="-0.000328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.819685"
                                 y3="2.945634"
                                 z3="-0.000641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.145444"
                                 y3="1.454223"
                                 z3="-0.000566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.443969"
                                 y3="0.009742"
                                 z3="0.000125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.856684"
                                 y3="-0.27677"
                                 z3="0.00033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.516246"
                                 y3="-1.072212"
                                 z3="0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.021847"
                                 y3="1.381667"
                                 z3="-0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.961237"
                                 y3="-0.762833"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.31644"
                                 y3="-1.642066"
                                 z3="0.000469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.807154"
                                 y3="0.797792"
                                 z3="0.000321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.400738"
                                 y3="0.600986"
                                 z3="-0.000234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.427366"
                                 y3="1.732747"
                                 z3="-0.000449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.026043"
                                 y3="-2.39638"
                                 z3="0.000433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.975755"
                                 y3="2.421628"
                                 z3="-0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.361342"
                                 y3="-2.678012"
                                 z3="0.000518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.357696"
                                 y3="2.134061"
                                 z3="-0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.747035"
                                 y3="-1.915837"
                                 z3="0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.281865"
                                 y3="0.511613"
                                 z3="0.000939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.957997"
                                 y3="-1.781824"
                                 z3="0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.78066"
                                 y3="0.923554"
                                 z3="-0.00036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.681637"
                                 y3="-0.906228"
                                 z3="0.000281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.328647"
                                 y3="-1.472737"
                                 z3="0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.711729"
                                 y3="-0.115749"
                                 z3="-0.000224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.720177"
                                 y3="-3.240993"
                                 z3="0.000489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.608078"
                                 y3="3.452496"
                                 z3="-0.000474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.699299"
                                 y3="-3.720624"
                                 z3="0.000586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.108722"
                                 y3="2.930606"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.06729"
                                 y3="-2.965098"
                                 z3="0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.671655"
                                 y3="-2.836672"
                                 z3="0.000289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.084306"
                                 y3="1.974278"
                                 z3="-0.000579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.757096"
                                 y3="-1.110262"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.092332"
                                 y3="-2.255593"
                                 z3="0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 9 F 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.21120319999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H9FO2/c21-11-3-5-12-13-4-1-10-2-8-17(22)14-6-7-15(19(13)18(10)14)20(23)16(12)9-11/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,22,13,19,16,14,21,20,9,23,8,6,10,7,11,18,5,4,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:32FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s8;s2s7s11;s6;s7;s9s13;s10s14;s9;s3s10;s8;s11;s17s18;s19;s1s20s22;s13;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.076240 0.000000 11.299394 7.123014 0.000000 6.529499 3.707235 4.918373 0.000000 7.953442 4.888719 3.716488 1.441476 0.000000 5.708150 4.223984 6.199807 1.446595 2.502703 0.000000 6.220049 2.416037 5.124111 1.435397 2.473265 2.512184 0.000000 4.230556 3.711168 7.444478 2.526240 3.848737 1.477740 2.920874 0.000000 8.597011 6.176935 4.194076 2.496922 1.440628 2.889437 3.795803 4.367101 0.000000 8.910922 5.101065 2.428683 2.491117 1.434600 3.813385 2.845847 5.017280 2.488716 0.000000 3.705131 2.415574 7.594266 2.905500 4.346964 2.520100 2.545266 1.432886 5.223318 5.211609 0.000000 4.904539 1.274758 6.578709 2.543746 3.850084 2.949226 1.491132 2.552046 5.040382 4.336508 1.492761 0.000000 6.586187 5.635092 6.447590 2.451598 2.835032 1.411991 3.778351 2.532479 2.460938 4.269630 3.824053 4.360435 0.000000 7.403073 2.844129 4.280441 2.469816 2.838554 3.799077 1.411191 4.332057 4.279141 2.447625 3.836071 2.499910 4.921057 0.000000 7.977828 6.460985 5.603106 2.839999 2.451801 2.470613 4.274955 3.835028 1.409041 3.764517 4.990498 5.218399 1.415681 5.114197 0.000000 8.661655 4.255486 2.869446 2.859210 2.462340 4.305779 2.454035 5.200498 3.776352 1.409832 4.999301 3.806277 5.119288 1.411544 4.914140 0.000000 10.053154 7.390688 3.648678 3.823362 2.501993 4.345948 4.974993 5.823555 1.456555 2.871787 6.643005 6.331397 3.803556 5.147193 2.504484 4.281581 0.000000 10.369879 6.569123 1.278391 3.870571 2.550108 5.052759 4.347959 6.371855 2.915687 1.502222 6.683201 5.838364 5.197547 3.818183 4.324715 2.516896 2.485670 0.000000 3.695265 4.862573 8.725695 3.844877 5.044437 2.542774 4.345934 1.425438 5.276288 6.315963 2.447105 3.833411 2.995669 5.757032 4.411331 6.602329 6.706371 7.594436 0.000000 2.416328 2.816777 8.941865 4.322331 5.763716 3.826157 3.830004 2.480766 6.614910 6.589014 1.417122 2.488531 5.011897 4.986753 6.277855 6.256576 8.045392 8.073042 2.827692 0.000000 10.820371 7.556721 2.405587 4.335531 2.894232 5.200533 5.191157 6.644422 2.477017 2.533253 7.240976 6.654631 4.937895 4.980782 3.763453 3.826756 1.375787 1.473123 7.689647 8.657862 0.000000 2.417321 5.081033 9.915921 4.997560 6.299893 3.833383 5.203309 2.471557 6.647244 7.488321 2.831459 4.323489 4.400627 6.580483 5.816241 7.597116 8.087829 8.836207 1.405068 2.458150 9.028076 0.000000 1.405034 4.211411 9.981416 5.157225 6.570386 4.303127 4.964776 2.825584 7.191996 7.574177 2.419584 3.768817 5.211231 6.227821 6.591463 7.418788 8.648179 9.015449 2.418963 1.395364 9.426568 1.410024 0.000000 6.366612 6.283572 7.513359 3.452899 3.927700 2.178348 4.681836 2.771553 3.431852 5.362261 4.193458 5.023764 1.093249 5.911130 2.156309 6.193909 4.659616 6.253197 2.671519 5.168173 5.884787 4.018431 5.069481 0.000000 7.444001 2.480109 4.957901 3.446663 3.932740 4.662305 2.152208 4.936636 5.373366 3.447229 4.145369 2.664689 5.883151 1.094475 6.176612 2.190761 6.218686 4.705901 6.333640 5.065231 5.965933 6.973462 6.405679 6.824006 0.000000 8.709750 7.538053 6.217311 3.935922 3.447448 3.452930 5.370961 4.706172 2.168240 4.652250 5.957064 6.286119 2.174955 6.184721 1.096018 5.891589 2.729557 4.957971 5.044735 7.183199 4.100630 6.433438 7.355026 2.466558 7.255647 0.000000 9.591551 4.928430 2.515540 3.953777 3.443089 5.400273 3.453695 6.272637 4.640802 2.154029 5.981745 4.691584 6.180901 2.192854 5.874516 1.094771 4.888298 2.688455 7.681932 7.175782 4.146728 8.643141 8.392838 7.262858 2.554523 6.798922 0.000000 10.629458 8.342256 4.548936 4.688084 3.480501 4.959014 5.938011 6.418186 2.194514 3.968285 7.385956 7.229176 4.132652 6.210830 2.721135 5.378116 1.097047 3.483326 7.124240 8.758535 2.148573 8.527538 9.229841 4.795410 7.290519 2.485599 5.973121 0.000000 4.560684 5.844734 8.917332 4.220093 5.201822 2.785517 5.004931 2.192146 5.129150 6.574700 3.448317 4.735805 2.681999 6.399478 4.036117 7.071249 6.484406 7.717671 1.093022 3.920356 7.602468 2.146146 3.400783 1.992923 7.092974 4.459441 8.165430 6.740169 0.000000 2.679109 2.464151 9.244390 4.936059 6.353155 4.691711 4.148696 3.463986 7.351700 6.991162 2.172633 2.667896 5.964239 5.079797 7.162324 6.443983 8.744307 8.493068 3.921336 1.093719 9.227084 3.455664 2.182172 6.206160 4.919715 8.116773 7.256322 9.531314 5.014063 0.000000 11.911341 8.594062 2.636418 5.429892 3.988474 6.273457 6.253222 7.726149 3.481513 3.513236 8.335384 7.726525 5.924424 5.944364 4.666958 4.699101 2.165478 2.192438 8.740929 9.752189 1.094642 10.092254 10.515957 6.818730 6.879764 4.824905 4.831408 2.509155 8.603740 10.313466 0.000000 2.638883 6.145159 10.889205 5.981837 7.225273 4.726622 6.275706 3.468730 7.434132 8.469064 3.924885 5.416533 5.068245 7.661467 6.467484 8.647079 8.845894 9.774098 2.186285 3.439107 9.866674 1.093654 2.173428 4.481825 8.067029 6.947846 9.703296 9.187060 2.489444 4.348324 10.909715 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H9FO2</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="6.02402"
                                 y3="0.190189"
                                 z3="-0.000343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.754484"
                                 y3="2.935963"
                                 z3="-0.000656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.207273"
                                 y3="1.428889"
                                 z3="-0.000581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.502561"
                                 y3="-0.005013"
                                 z3="0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.914628"
                                 y3="-0.294702"
                                 z3="0.000315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.460086"
                                 y3="-1.084805"
                                 z3="0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.083526"
                                 y3="1.367858"
                                 z3="-0.000198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.904377"
                                 y3="-0.772176"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.371311"
                                 y3="-1.661029"
                                 z3="0.000454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.867512"
                                 y3="0.777719"
                                 z3="0.000306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.340809"
                                 y3="0.592628"
                                 z3="-0.000249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.364894"
                                 y3="1.722197"
                                 z3="-0.000464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.027138"
                                 y3="-2.410072"
                                 z3="0.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.039771"
                                 y3="2.40567"
                                 z3="-0.00027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.413886"
                                 y3="-2.694824"
                                 z3="0.000503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.421061"
                                 y3="2.114996"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.801287"
                                 y3="-1.938017"
                                 z3="0.000301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.341576"
                                 y3="0.488224"
                                 z3="0.000924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.903427"
                                 y3="-1.788922"
                                 z3="0.000112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.720002"
                                 y3="0.918299"
                                 z3="-0.000375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.738158"
                                 y3="-0.930513"
                                 z3="0.000266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.273378"
                                 y3="-1.476753"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.653407"
                                 y3="-0.118907"
                                 z3="-0.000239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.668895"
                                 y3="-3.253121"
                                 z3="0.000474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.674413"
                                 y3="3.437363"
                                 z3="-0.000489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.749496"
                                 y3="-3.738193"
                                 z3="0.000571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.173877"
                                 y3="2.909849"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.119181"
                                 y3="-2.987996"
                                 z3="0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.619458"
                                 y3="-2.844412"
                                 z3="0.000274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.021284"
                                 y3="1.969704"
                                 z3="-0.000594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.813155"
                                 y3="-1.136966"
                                 z3="-0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.038822"
                                 y3="-2.257889"
                                 z3="0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 9 F 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.21120319999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H9FO2/c21-11-3-5-12-13-4-1-10-2-8-17(22)14-6-7-15(19(13)18(10)14)20(23)16(12)9-11/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,22,13,19,16,14,21,20,9,23,8,6,10,7,11,18,5,4,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:32FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s8;s2s7s11;s6;s7;s9s13;s10s14;s9;s3s10;s8;s11;s17s18;s19;s1s20s22;s13;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6464325 0.1601260 0.1283362</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= 12246 NPrTT= 64771 LenC2= 10627 LenP2D= 35118.</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= 248 RedAO= T EigKep= 9.40D-05 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 238 238 238 238 238 MxSgAt= 32 MxSgA2= 32.</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">-1016.31793287282</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.29415417230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023778700513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.94172358410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.352430588203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.39554220380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.453818619697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.48944246845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093900264655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.56093780912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071495340664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58032509412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019387285003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58607720151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005752107392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58767422454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001597023028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58783267782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158453285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58786379867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031120844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58787890748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015108808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772830659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000150600884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772113173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007174866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772869462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007562896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772889471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772897160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772899020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772899202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772899216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772899216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.58772899216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1016.58772899</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.011696150350e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.760171481861e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.037182207511e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604632.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206506 IEndB=      206506 NGot=   939524096 MDV=   462638465</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638465 LenY=   462576520</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523524 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="9">Keep J ints in memory in canonical form, NReq=484407873.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.33D-14 1.01D-09 XBig12= 3.70D+03 5.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.33D-14 1.01D-09 XBig12= 1.50D+03 6.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.33D-14 1.01D-09 XBig12= 5.06D+00 1.48D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.33D-14 1.01D-09 XBig12= 7.63D-03 6.67D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 4 Test12= 1.33D-14 1.01D-09 XBig12= 1.84D-06 8.91D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 1.33D-14 1.01D-09 XBig12= 2.47D-10 1.64D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.33D-14 1.01D-09 XBig12= 3.94D-14 1.44D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.33D-14 1.01D-09 XBig12= 5.49D-16 2.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 504 with 99 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 262.16 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">447.836 -2.324 258.376 -0.016 -0.027 80.261</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1245.220 -9.467 702.383 -0.022 -0.111 124.937</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">PT3198.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  9 12:27:03 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-24.29100 -18.76732 -18.75824 -10.01315 -10.00497 -9.99516 -9.95892 -9.95733 -9.95352 -9.95113 -9.94982 -9.94894 -9.94786 -9.94635 -9.94579 -9.94572 -9.94555 -9.94514 -9.94419 -9.93772 -9.93717 -9.93659 -9.92910 -1.12045 -0.96072 -0.94794 -0.84457 -0.82115 -0.78874 -0.78003 -0.73747 -0.72529 -0.71303 -0.70693 -0.68477 -0.64308 -0.61697 -0.59966 -0.58514 -0.58092 -0.56352 -0.53190 -0.51497 -0.49109 -0.48607 -0.48355 -0.46389 -0.45521 -0.44352 -0.42829 -0.42295 -0.41671 -0.41655 -0.40601 -0.40471 -0.40260 -0.38882 -0.38259 -0.37691 -0.37322 -0.36851 -0.36197 -0.35829 -0.35209 -0.34361 -0.33024 -0.32490 -0.32457 -0.31536 -0.30259 -0.26483 -0.26275 -0.25591 -0.25182 -0.22313 -0.21664 -0.21156</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.15872 -0.10744 -0.08395 -0.07429 -0.06687 -0.03197 -0.01724 0.03285 0.03301 0.04226 0.06906 0.08362 0.09249 0.09578 0.10269 0.10950 0.12507 0.13301 0.13825 0.14601 0.15021 0.15094 0.15275 0.16049 0.17352 0.17764 0.18832 0.19310 0.19977 0.20407 0.21775 0.22448 0.23190 0.23922 0.24312 0.24422 0.25275 0.25717 0.26244 0.26289 0.27104 0.27729 0.28290 0.28408 0.28608 0.30238 0.30744 0.30803 0.31237 0.32111 0.32215 0.32277 0.32441 0.33177 0.33725 0.34595 0.34901 0.35308 0.35818 0.36228 0.36508 0.36823 0.36871 0.36917 0.37806 0.38266 0.38994 0.40573 0.40919 0.40933 0.41942 0.43661 0.44018 0.44896 0.45586 0.46555 0.47064 0.47458 0.48561 0.49447 0.50016 0.51428 0.51666 0.52296 0.53366 0.53930 0.55231 0.57786 0.58330 0.58400 0.59398 0.60718 0.62248 0.63270 0.64143 0.64771 0.65333 0.67461 0.67869 0.69997 0.72683 0.75212 0.75465 0.76769 0.79257 0.79942 0.80478 0.81277 0.85480 0.86080 0.88219 0.88861 0.92094 0.92580 0.93553 0.94048 0.94860 0.95505 0.95655 0.97049 0.97966 0.98469 1.00411 1.01152 1.02525 1.05754 1.07962 1.09063 1.10763 1.12279 1.13736 1.15916 1.17600 1.17840 1.18786 1.22469 1.24445 1.24825 1.26246 1.28736 1.33444 1.37693 1.39285 1.44517 1.48564 1.67502 1.68868 1.92474 22.19169 22.38931 22.46829 22.49066 22.50544 22.53821 22.55860 22.59130 22.60284 22.60923 22.65177 22.65545 22.69106 22.70707 22.71373 22.73395 22.74307 22.75462 22.77272 22.80076 41.53952 41.54801 52.97593</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">F O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.191656 -0.174069 -0.210080 0.140455 0.088998 0.386650 0.270599 0.297261 0.496815 0.246033 0.235485 -0.403928 -0.464252 -0.445218 -0.526948 -0.431778 -0.391171 -0.038010 -0.320893 -0.565094 -0.347612 -0.401095 0.348945 0.233652 0.299697 0.249027 0.294476 0.245998 0.232495 0.321451 0.260155 0.263611</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">F O O 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="23">-0.191656 -0.174069 -0.210080 0.140455 0.088998 0.386650 0.270599 0.297261 0.496815 0.246033 0.235485 -0.403928 -0.230600 -0.145520 -0.277921 -0.137302 -0.145172 -0.038010 -0.088398 -0.243644 -0.087457 -0.137484 0.348945</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.48657452e-01 -2.57577480e+00 7.99170307e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.47836311e+02 -2.32425822e+00 2.58376465e+02 -1.56512939e-02 -2.74815925e-02 8.02612410e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0009 -0.0007 -0.0005 5.9975 6.5968 14.8784 39.4906 68.2348 94.9431</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">39.4902 68.2337 94.9407 113.2520 156.5963 160.7311 200.4501 243.6474 258.8986 260.9119 272.8510 336.5567 354.1388 380.1136 405.1980 410.1231 427.9238 436.5605 465.9457 468.1672 489.8067 495.8542 516.6796 558.1490 580.7337 591.6365 617.7559 651.0170 652.5935 667.4857 681.3505 723.0986 736.1059 758.7900 801.8602 804.3374 807.7097 823.6533 842.2269 871.2020 900.4757 908.8046 917.7890 955.0503 961.4302 966.9402 978.1507 993.8327 1000.3495 1026.0779 1077.4046 1090.0775 1122.5464 1134.6530 1154.4806 1176.2452 1193.3375 1205.4061 1240.8039 1256.6362 1276.9695 1283.5273 1306.7054 1345.5115 1379.6646 1390.1453 1403.6380 1406.5189 1427.4728 1437.7707 1462.3292 1488.2000 1514.0697 1523.8146 1537.0448 1565.3759 1577.2616 1590.4203 1597.3583 1617.4734 1627.0387 3123.7125 3134.7105 3151.0491 3157.3420 3166.8340 3168.0560 3168.6195 3173.1622 3181.4524</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">10.2888 5.7424 9.1973 5.0897 6.2484 8.9958 4.5498 5.8371 11.7250 5.8497 10.7451 5.0165 9.2456 7.0450 7.1294 3.5258 9.2119 4.6914 6.6278 3.4067 8.7350 3.8082 5.7017 4.2364 6.2537 6.5354 3.5304 6.6854 3.9968 7.4406 7.0052 3.4993 3.3404 7.1500 5.4126 7.4343 2.8466 1.4444 1.9201 1.7738 1.9719 5.6228 1.4773 1.5847 1.9328 5.4382 1.6047 3.7774 1.4038 1.4371 2.9625 2.1112 1.8256 1.6734 1.6456 1.8083 1.6868 2.0721 2.0188 1.7209 2.6709 2.5668 2.3053 2.9992 5.5227 2.8576 4.2801 8.4274 7.1038 4.6194 2.8766 3.9098 6.8749 5.6599 8.8457 6.2103 6.7543 7.5948 7.4967 7.3168 7.4657 1.0893 1.0893 1.0887 1.0899 1.0965 1.0941 1.0940 1.0929 1.0965</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0095 0.0158 0.0488 0.0385 0.0903 0.1369 0.1077 0.2042 0.4630 0.2346 0.4713 0.3348 0.6832 0.5997 0.6897 0.3494 0.9939 0.5268 0.8478 0.4399 1.2347 0.5517 0.8968 0.7776 1.2426 1.3478 0.7938 1.6694 1.0029 1.9532 1.9161 1.0780 1.0664 2.4255 2.0505 2.8338 1.0942 0.5773 0.8025 0.7932 0.9421 2.7362 0.7332 0.8516 1.0526 2.9957 0.9046 2.1982 0.8277 0.8914 2.0262 1.4780 1.3554 1.2693 1.2922 1.4741 1.4153 1.7739 1.8313 1.6011 2.5661 2.4915 2.3192 3.1991 6.1937 3.2537 4.9683 9.8228 8.5285 5.6261 3.6243 5.1018 9.2855 7.7433 12.3128 8.9660 9.9001 11.3185 11.2701 11.2784 11.6443 6.2626 6.3068 6.3691 6.4013 6.4788 6.4696 6.4715 6.4834 6.5391</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.0823 0.2803 5.6023 0.9379 0.2101 1.0348 9.3088 0.0011 0.9325 0.0036 0.3920 0.6035 17.9568 2.2189 3.7393 0.5360 14.5870 0.1988 2.8203 0.8400 1.3411 7.9360 4.3970 4.9851 1.1889 1.7594 0.0016 18.4778 2.5354 15.8536 1.8497 2.6768 2.1864 12.2822 38.7941 0.9528 11.0593 17.2573 37.9205 101.5376 0.2154 26.4660 0.8089 17.3558 12.5901 5.1490 0.8235 3.4579 0.4469 0.2847 7.8349 8.8854 5.7694 3.5558 15.3275 46.2234 3.4625 23.2500 17.1879 10.3002 100.8275 88.4604 20.3596 84.0318 30.9040 5.0092 35.6464 7.9808 11.2907 9.9154 80.5573 39.4516 229.6853 19.8069 220.8054 34.6605 29.7047 12.6616 25.3502 43.6156 26.7890 12.3480 16.2144 0.6683 2.0812 1.9436 8.7964 14.1206 5.8846 11.2532</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">9 8 8 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</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        y3="2.945634"
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                        z3="-0.000566"/>
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                        z3="-0.000183"/>
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                        id="a8"
                        x3="1.961237"
                        y3="-0.762833"
                        z3="0.00004"/>
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                        z3="0.000433"/>
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                        z3="-0.000255"/>
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                        x3="-2.357696"
                        y3="2.134061"
                        z3="-0.000003"/>
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                        id="a17"
                        x3="-3.747035"
                        y3="-1.915837"
                        z3="0.000316"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.281865"
                        y3="0.511613"
                        z3="0.000939"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.957997"
                        y3="-1.781824"
                        z3="0.000127"/>
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                        id="a20"
                        x3="3.78066"
                        y3="0.923554"
                        z3="-0.00036"/>
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                        id="a21"
                        x3="-4.681637"
                        y3="-0.906228"
                        z3="0.000281"/>
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                        x3="4.328647"
                        y3="-1.472737"
                        z3="0.000005"/>
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                        id="a23"
                        x3="4.711729"
                        y3="-0.115749"
                        z3="-0.000224"/>
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                        id="a24"
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                        y3="-3.240993"
                        z3="0.000489"/>
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                        id="a25"
                        x3="-0.608078"
                        y3="3.452496"
                        z3="-0.000474"/>
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                        id="a26"
                        x3="-1.699299"
                        y3="-3.720624"
                        z3="0.000586"/>
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                        id="a27"
                        x3="-3.108722"
                        y3="2.930606"
                        z3="0.000059"/>
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                        x3="-4.06729"
                        y3="-2.965098"
                        z3="0.000097"/>
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                        id="a29"
                        x3="2.671655"
                        y3="-2.836672"
                        z3="0.000289"/>
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                        id="a30"
                        x3="4.084306"
                        y3="1.974278"
                        z3="-0.000579"/>
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                        id="a31"
                        x3="-5.757096"
                        y3="-1.110262"
                        z3="-0.000013"/>
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                        id="a32"
                        x3="5.092332"
                        y3="-2.255593"
                        z3="0.00008"/>
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               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.21120319999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H9FO2/c21-11-3-5-12-13-4-1-10-2-8-17(22)14-6-7-15(19(13)18(10)14)20(23)16(12)9-11/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,22,13,19,16,14,21,20,9,23,8,6,10,7,11,18,5,4,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:32FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s8;s2s7s11;s6;s7;s9s13;s10s14;s9;s3s10;s8;s11;s17s18;s19;s1s20s22;s13;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
