<?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-KIMIK2120</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000153520</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-5.7940"
                        y3="-2.4201"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.4413"
                        y3="0.5904"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.9858"
                        y3="0.4905"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.2595"
                        y3="-0.5675"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.6345"
                        y3="-0.7701"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0465"
                        y3="1.8678"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.7630"
                        y3="1.6711"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6930"
                        y3="-0.4376"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.0722"
                        y3="-0.8413"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.2659"
                        y3="0.8567"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.8199"
                        y3="0.3604"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.5931"
                        y3="-1.8058"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.8020"
                        y3="-1.9036"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.4393"
                        y3="1.9834"
                        z3="0.0007"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1584"
                        y3="1.5913"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.2513"
                        y3="3.0174"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.1358"
                        y3="2.9203"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.5968"
                        y3="-1.5315"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.8147"
                        y3="-2.0505"
                        z3="0.0007"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.6623"
                        y3="1.0226"
                        z3="0.0011"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.2258"
                        y3="0.3302"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.9830"
                        y3="-1.3542"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.2121"
                        y3="-2.0681"
                        z3="0.0011"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.5163"
                        y3="-0.0755"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.9183"
                        y3="-0.8763"
                        z3="0.0006"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.1429"
                        y3="-2.7436"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.2157"
                        y3="-2.9089"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.8909"
                        y3="2.9762"
                        z3="0.0011"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.7440"
                        y3="2.5115"
                        z3="-0.0010"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.7036"
                        y3="4.0072"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.7215"
                        y3="3.8375"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.2381"
                        y3="-2.5574"
                        z3="-0.0011"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.3162"
                        y3="-3.0164"
                        z3="0.0011"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.1006"
                        y3="2.0191"
                        z3="0.0017"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.7988"
                        y3="1.2559"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.7422"
                        y3="-3.0161"
                        z3="0.0017"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.5922"
                        y3="0.0691"
                        z3="0.0009"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.0039"
                        y3="-0.8828"
                        z3="0.0009"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <formula concise="C 24 H 13 F 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">307.2552031999998</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/C24H13F/c25-18-8-7-15-12-17-6-5-16-11-14-3-1-2-4-19(14)20-9-10-21(22(15)13-18)24(17)23(16)20/h1-13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,21,19,17,16,20,24,13,12,15,14,18,11,10,7,6,22,9,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s4;s5;s8;s9;s4;s5s12;s6s10;s7s11;s6;s7s16;s8;s9;s10;s11;s1s18;s19;s20s22;s21s23;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3872.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=000153520.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000153520</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">22 3 4 6 5 7 8 12 9 13 14 16 15 17 10 18 11 19 14 20 15 21 13 26 27 28 29 17 30 31 22 32 23 33 24 34 25 35 24 25 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3394 1.4306 1.4178 1.4135 1.4177 1.4135 1.4394 1.4062 1.4395 1.4064 1.3976 1.3978 1.3977 1.3978 1.4154 1.419 1.4153 1.419 1.3974 1.4062 1.3974 1.4062 1.3985 1.0871 1.0871 1.0907 1.0907 1.3905 1.0882 1.0883 1.3975 1.0868 1.3975 1.087 1.3911 1.0886 1.3911 1.0887 1.3855 1.3853 1.0861 1.0856 1.0856</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">3 3 4 2 2 5 2 2 8 3 3 9 2 2 14 3 3 15 4 4 10 5 5 11 8 8 14 9 9 15 4 4 13 5 5 12 6 6 10 7 7 11 6 6 17 7 7 16 8 8 22 9 9 23 10 10 24 11 11 25 1 1 18 19 19 25 20 20 22 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">4 6 6 5 7 7 8 12 12 9 13 13 14 16 16 15 17 17 10 18 18 11 19 19 14 20 20 15 21 21 13 26 26 12 27 27 10 28 28 11 29 29 17 30 30 16 31 31 22 32 32 23 33 33 24 34 34 25 35 35 18 24 24 25 36 36 22 37 37 23 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">121.2417 119.3547 119.4036 121.2345 119.353 119.4125 120.0681 116.4668 123.4651 120.0654 116.4744 123.4603 120.095 119.9772 119.9278 120.0842 119.9823 119.9334 119.0536 124.3863 116.5601 119.0548 124.3869 116.5584 119.8587 120.6511 119.4902 119.8559 120.6594 119.4847 122.2973 121.3311 116.3716 122.2854 121.3365 116.3781 121.5209 119.2042 119.2749 121.5272 119.1989 119.2739 120.668 120.7691 118.5629 120.6647 120.7784 118.5569 122.2754 121.164 116.5606 122.2733 121.1501 116.5766 121.0971 120.5171 118.3858 121.0853 120.5266 118.3882 119.9773 120.0947 119.928 119.9272 119.9345 120.1383 119.4883 120.2178 120.2939 119.4965 120.1978 120.3058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 2 2 12 12 2 2 8 8 3 3 13 13 3 3 9 9 2 2 16 16 2 2 14 14 3 3 17 17 3 3 15 15 4 4 18 18 4 4 10 10 5 5 19 19 5 5 11 11 8 8 20 20 8 8 14 14 9 9 21 21 9 9 15 15 4 4 26 26 6 6 30 30 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 1 1 18 18 19 19 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 10 10 10 10 18 18 18 18 11 11 11 11 19 19 19 19 14 14 14 14 20 20 20 20 15 15 15 15 21 21 21 21 13 13 13 13 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">5 7 5 7 8 12 8 12 14 16 14 16 9 13 9 13 15 17 15 17 10 18 10 18 13 26 13 26 11 19 11 19 12 27 12 27 10 28 10 28 17 30 17 30 11 29 11 29 16 31 16 31 14 20 14 20 22 32 22 32 15 21 15 21 23 33 23 33 6 28 6 28 24 34 24 34 7 29 7 29 25 35 25 35 5 27 5 27 7 31 7 31 1 24 1 24 25 36 25 36 22 37 22 37 23 38 23 38 20 37 20 37 21 38 21 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">-0.024 179.9901 179.9808 -0.0051 -179.995 0.0094 0.0001 -179.9954 -179.9903 0.0095 0.0144 -179.9857 -179.9766 0.0231 0.0092 -179.9911 179.9956 -0.0092 0.0095 -179.9953 -0.0141 179.9794 179.9811 -0.0254 0.0047 179.9946 -179.9907 -0.0008 -0.0183 179.9664 179.9821 -0.0333 -0.0091 179.9898 179.9906 -0.0105 -0.0152 179.9896 179.985 -0.0103 0.0003 179.9984 -179.9998 -0.0018 -0.0195 179.9865 179.9853 -0.0088 0.0193 -179.9986 -179.9855 -0.0033 0.0136 -179.9863 -179.9804 0.0197 179.9962 -0.0013 -0.0102 179.9923 0.0086 -179.9961 -179.9772 0.0181 -179.9885 0.0073 -0.0036 179.9923 0.0009 179.9961 -179.9992 -0.0039 -0.0202 179.9915 179.9799 -0.0084 0.0102 -179.9958 -179.9851 0.0089 -0.0243 179.9958 179.971 -0.0089 -0.0048 179.9962 -179.9952 0.0059 -0.0149 -179.9975 179.987 0.0044 179.9949 0.0006 -0.0075 179.9981 -0.0055 -179.9992 179.9985 0.0047 0.0099 -179.9941 179.9984 -0.0056 0.0148 -179.9857 179.9951 -0.0053 -179.9945 0.0095 -0.0001 -179.9961 -0.0001 -179.9996 179.9937 -0.0058</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15576 NPrTT= 81567 LenC2= 13239 LenP2D= 42925.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 9.92D-05 NBF= 276</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 228</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="108">0.01729 0.01759 0.01796 0.01799 0.01815 0.01831 0.01859 0.01897 0.01942 0.01946 0.01977 0.01986 0.01990 0.01993 0.02033 0.02041 0.02048 0.02062 0.02064 0.02067 0.02070 0.02071 0.02106 0.02106 0.02121 0.02122 0.02146 0.02152 0.02178 0.02193 0.02194 0.02205 0.02206 0.02246 0.02247 0.13521 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16024 0.16096 0.20937 0.22004 0.22411 0.22508 0.22621 0.22648 0.23520 0.23606 0.24401 0.24517 0.24836 0.24959 0.24997 0.25000 0.25002 0.25048 0.25215 0.32950 0.34731 0.34742 0.34955 0.34968 0.34997 0.35016 0.35104 0.35151 0.35158 0.35198 0.35270 0.35321 0.35345 0.36296 0.37426 0.37686 0.38705 0.39240 0.40071 0.40502 0.40602 0.40764 0.41621 0.42393 0.43421 0.43652 0.43689 0.44321 0.44779 0.44967 0.45141 0.45376 0.45431 0.45507 0.45735 0.45804 0.46097 0.46239 0.47200 0.47518 0.48856 0.51153</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.50491972D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00115113 0.00000065</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000042 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="231">2.66298 2.72515 2.71251 2.75441 2.71271 2.75423 2.75526 2.71114 2.75707 2.71232 2.64605 2.74588 2.64570 2.74595 2.74000 2.70168 2.73745 2.70348 2.70160 2.71124 2.70294 2.71025 2.62623 2.06693 2.06667 2.07320 2.07381 2.59911 2.07165 2.07175 2.62832 2.06456 2.64559 2.06741 2.63737 2.07056 2.63832 2.07219 2.68145 2.69889 2.07034 2.06640 2.07001 2.10270 2.08828 2.09220 2.10416 2.08832 2.09070 2.09278 2.05558 2.13483 2.09434 2.05406 2.13478 2.08794 2.07823 2.11701 2.08818 2.07815 2.11685 2.07708 2.14139 2.06472 2.07620 2.14787 2.05911 2.08872 2.08648 2.10798 2.08867 2.08669 2.10782 2.12456 2.09156 2.06707 2.12531 2.09046 2.06741 2.12765 2.08282 2.07271 2.12828 2.08290 2.07201 2.11659 2.06058 2.10602 2.11678 2.06043 2.10597 2.08616 2.12771 2.06932 2.11911 2.09378 2.07029 2.12020 2.07166 2.09133 2.11179 2.06935 2.10205 2.07092 2.05669 2.15558 2.10144 2.09180 2.08994 2.05323 2.13601 2.09394 2.08823 2.10177 2.09319 0.00001 3.14159 3.14158 -0.00002 3.14158 -0.00002 0.00000 3.14159 -3.14157 0.00002 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14158 -3.14158 0.00001 0.00001 3.14159 0.00000 -3.14159 3.14159 0.00001 0.00002 -3.14158 -3.14158 0.00001 -0.00002 3.14157 3.14157 -0.00003 -0.00001 3.14157 3.14159 -0.00002 -0.00001 3.14158 3.14159 -0.00001 -0.00001 3.14159 3.14158 -0.00001 -0.00002 3.14157 3.14158 -0.00001 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00002 0.00001 3.14158 0.00001 -3.14158 -3.14158 0.00002 3.14158 -0.00004 -0.00002 3.14155 0.00000 -3.14158 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00001 0.00001 3.14159 3.14159 -0.00001 3.14158 -0.00001 0.00001 -3.14158 0.00000 3.14158 -3.14156 0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 -3.14158 0.00001 0.00000 -3.14159 0.00001 -3.14159 -3.14156 0.00003</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001119 0.000131 0.005475 0.001151</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.504539e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">22 3 4 6 5 7 8 12 9 13 14 16 15 17 10 18 11 19 14 20 15 21 13 26 27 28 29 17 30 31 22 32 23 33 24 34 25 35 24 25 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4092 1.4421 1.4354 1.4576 1.4355 1.4575 1.458 1.4347 1.459 1.4353 1.4002 1.4531 1.4 1.4531 1.4499 1.4297 1.4486 1.4306 1.4296 1.4347 1.4303 1.4342 1.3897 1.0938 1.0936 1.0971 1.0974 1.3754 1.0963 1.0963 1.3908 1.0925 1.4 1.094 1.3956 1.0957 1.3961 1.0966 1.419 1.4282 1.0956 1.0935 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0011|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0005|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0005|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">3 3 4 2 2 5 2 2 8 3 3 9 2 2 14 3 3 15 4 4 10 5 5 11 8 8 14 9 9 15 4 4 13 5 5 12 6 6 10 7 7 11 6 6 17 7 7 16 8 8 22 9 9 23 10 10 24 11 11 25 1 1 18 19 19 25 20 20 22 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">4 6 6 5 7 7 8 12 12 9 13 13 14 16 16 15 17 17 10 18 18 11 19 19 14 20 20 15 21 21 13 26 26 12 27 27 10 28 28 11 29 29 17 30 30 16 31 31 22 32 32 23 33 33 24 34 34 25 35 35 18 24 24 25 36 36 22 37 37 23 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">120.4759 119.6499 119.8742 120.5597 119.6522 119.7881 119.9074 117.7761 122.3165 119.997 117.6889 122.3142 119.6302 119.0739 121.2959 119.6437 119.0695 121.2868 119.0077 122.6924 118.2999 118.9577 123.0638 117.9785 119.6749 119.5466 120.7785 119.6721 119.5585 120.7694 121.7281 119.8378 118.4342 121.7714 119.7746 118.454 121.9055 119.3368 118.7577 121.9414 119.3414 118.7172 121.2718 118.0623 120.6659 121.2828 118.0542 120.663 119.5279 121.9089 118.5632 121.4163 119.9649 118.6189 121.4783 118.6973 119.8244 120.9966 118.5649 120.4385 118.6548 117.8395 123.5057 120.4035 119.8514 119.745 117.6416 122.3844 119.974 119.6466 120.4225 119.9308</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 2 2 12 12 2 2 8 8 3 3 13 13 3 3 9 9 2 2 16 16 2 2 14 14 3 3 17 17 3 3 15 15 4 4 18 18 4 4 10 10 5 5 19 19 5 5 11 11 8 8 20 20 8 8 14 14 9 9 21 21 9 9 15 15 4 4 26 26 6 6 30 30 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 1 1 18 18 19 19 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 10 10 10 10 18 18 18 18 11 11 11 11 19 19 19 19 14 14 14 14 20 20 20 20 15 15 15 15 21 21 21 21 13 13 13 13 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">5 7 5 7 8 12 8 12 14 16 14 16 9 13 9 13 15 17 15 17 10 18 10 18 13 26 13 26 11 19 11 19 12 27 12 27 10 28 10 28 17 30 17 30 11 29 11 29 16 31 16 31 14 20 14 20 22 32 22 32 15 21 15 21 23 33 23 33 6 28 6 28 24 34 24 34 7 29 7 29 25 35 25 35 5 27 5 27 7 31 7 31 1 24 1 24 25 36 25 36 22 37 22 37 23 38 23 38 20 37 20 37 21 38 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">0.0004 180.0 -180.0005 -0.0009 179.9991 -0.0011 0.0 179.9998 180.0011 0.0011 0.0003 -179.9997 -179.9998 0.0004 0.0006 -179.9992 -179.9992 0.0004 0.0004 180.0 -0.0002 -179.9998 -180.0 0.0004 0.001 -179.999 -179.9992 0.0008 -0.0011 179.9986 179.9986 -0.0016 -0.0005 179.9989 179.9997 -0.0009 -0.0003 -180.0007 -180.0003 -0.0007 -0.0008 179.9997 179.9992 -0.0003 -0.001 179.999 -180.0005 -0.0006 -0.0001 180.0003 179.9994 -0.0001 0.0002 180.0002 179.9998 -0.0002 180.0 -0.0013 0.0004 -180.0009 0.0006 -179.999 -179.9992 0.0012 179.9991 -0.0024 -0.0011 179.9974 0.0001 -179.9996 180.0001 0.0004 0.0 -180.0001 -180.0 -0.0001 0.0004 180.0005 180.0001 0.0001 -0.0004 -180.0002 -180.0 0.0002 -0.0002 -179.9996 179.9998 0.0004 0.0003 179.9999 -180.0002 -0.0007 -180.0007 -0.0004 0.0006 180.0009 0.0002 -180.001 -179.9983 0.0005 0.0 180.0 180.0001 0.0 -0.0006 179.9998 179.9992 -0.0004 180.0005 0.0006 0.0002 -179.9998 0.0007 -179.9997 -179.9981</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.7940"
                                 y3="-2.4201"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.4413"
                                 y3="0.5904"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.9858"
                                 y3="0.4905"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.2595"
                                 y3="-0.5675"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.6345"
                                 y3="-0.7701"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.0465"
                                 y3="1.8678"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.7630"
                                 y3="1.6711"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.6930"
                                 y3="-0.4376"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.0722"
                                 y3="-0.8413"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.2659"
                                 y3="0.8567"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.8199"
                                 y3="0.3604"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.5931"
                                 y3="-1.8058"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.8020"
                                 y3="-1.9036"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.4393"
                                 y3="1.9834"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.1584"
                                 y3="1.5913"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.2513"
                                 y3="3.0174"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.1358"
                                 y3="2.9203"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.5968"
                                 y3="-1.5315"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.8147"
                                 y3="-2.0505"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.6623"
                                 y3="1.0226"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.2258"
                                 y3="0.3302"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.9830"
                                 y3="-1.3542"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.2121"
                                 y3="-2.0681"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.5163"
                                 y3="-0.0755"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.9183"
                                 y3="-0.8763"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.1429"
                                 y3="-2.7436"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.2157"
                                 y3="-2.9089"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.8909"
                                 y3="2.9762"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.7440"
                                 y3="2.5115"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.7036"
                                 y3="4.0072"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.7215"
                                 y3="3.8375"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.2381"
                                 y3="-2.5574"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.3162"
                                 y3="-3.0164"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.1006"
                                 y3="2.0191"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.7988"
                                 y3="1.2559"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.7422"
                                 y3="-3.0161"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.5922"
                                 y3="0.0691"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.0039"
                                 y3="-0.8828"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 13 F 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">307.2552031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H13F/c25-18-8-7-15-12-17-6-5-16-11-14-3-1-2-4-19(14)20-9-10-21(22(15)13-18)24(17)23(16)20/h1-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,21,19,17,16,20,24,13,12,15,14,18,11,10,7,6,22,9,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s4;s5;s8;s9;s4;s5s12;s6s10;s7s11;s6;s7s16;s8;s9;s10;s11;s1s18;s19;s20s22;s21s23;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.141214 0.000000 7.378162 1.430592 0.000000 4.898348 1.417809 2.482083 0.000000 7.609541 2.481916 1.417718 2.901083 0.000000 6.397253 1.413513 2.455035 2.444597 3.761154 0.000000 8.593379 2.454965 1.413455 3.761228 2.444580 2.816377 0.000000 3.680558 2.475265 3.794066 1.439374 4.340255 2.832990 4.929762 0.000000 9.005671 3.794001 2.475229 4.340345 1.439462 4.929798 2.833048 5.779317 0.000000 4.138685 2.837126 4.267441 2.460485 5.163371 2.438864 5.094417 1.415425 6.561609 0.000000 10.007910 4.267403 2.837085 5.163458 2.460488 5.094517 2.439010 6.561606 1.415323 7.103160 0.000000 5.237053 2.401003 2.786740 1.406228 2.456599 3.701474 4.200005 2.506302 3.790077 3.772634 4.915993 0.000000 6.616191 2.786724 2.401145 2.456613 1.406371 4.200049 3.701621 3.790011 2.506450 4.916001 3.772720 1.398524 0.000000 5.535777 2.435663 3.736317 2.810519 4.917073 1.397589 4.213889 2.434257 6.193187 1.397398 6.466198 4.215032 5.061106 0.000000 9.810035 3.736260 2.435560 4.917139 2.810424 4.213981 1.397680 6.193167 2.434127 6.466163 1.397389 5.061032 4.215086 5.611416 0.000000 7.764530 2.434426 2.813475 3.723973 4.231004 1.397828 2.422794 4.230712 5.092663 3.708967 4.861514 4.835296 5.032463 2.420021 3.695919 0.000000 8.748829 2.813482 2.434426 4.231100 3.723943 2.422848 1.397813 5.092662 4.230754 4.861420 3.709108 5.032407 4.835435 3.695825 2.420155 1.390495 0.000000 2.370084 3.802583 5.008863 2.528293 5.286419 4.249620 6.243725 1.418969 6.704621 2.411015 7.654197 3.016199 4.414510 3.700585 7.442084 5.646668 6.497386 0.000000 9.615806 5.008781 3.802546 5.286473 2.528378 6.243744 4.249680 6.704596 1.418968 7.654195 2.410906 4.414587 3.016280 7.442101 3.700465 6.497382 5.646712 7.429650 0.000000 3.623939 4.243070 5.673109 3.755991 6.547020 3.713270 6.457944 2.451597 7.955917 1.406220 8.508010 4.955627 6.198486 2.421749 7.841350 4.841090 6.100757 2.767439 9.016844 0.000000 11.357823 5.673070 4.243029 6.547135 3.756075 6.458015 3.713354 7.955936 2.451613 8.508006 1.406224 6.198556 4.955791 7.841354 2.421676 6.100792 4.841148 9.016884 2.767478 9.912313 0.000000 1.339352 4.940497 6.247359 3.805700 6.643228 5.086975 7.393305 2.466628 8.071512 2.799377 8.968328 4.413067 5.811030 4.196425 8.657850 6.442039 7.463984 1.397493 8.825212 2.398339 10.346826 0.000000 11.011728 6.247284 4.940450 6.643298 3.805789 7.393334 5.087034 8.071502 2.466619 8.968330 2.799256 5.811123 4.413167 8.657862 4.196295 7.463984 6.442077 8.825229 1.397511 10.346797 2.398340 10.220065 0.000000 2.360989 5.118501 6.526688 4.285138 7.184456 4.873964 7.485908 2.846426 8.622574 2.435836 9.346370 5.218413 6.577451 3.702296 8.833382 6.106247 7.295564 2.409236 9.537724 1.391093 10.749758 1.385454 10.911875 0.000000 11.813606 6.526540 5.118369 7.184439 4.285116 7.485888 4.873989 8.622467 2.846315 9.346273 2.435716 6.577408 5.218417 8.833310 3.702175 7.295537 6.106266 9.537632 2.409124 10.749647 1.391114 10.911770 1.385318 11.462607 0.000000 4.662337 3.407022 3.871791 2.179222 3.407147 4.612408 5.285247 2.778569 4.624480 4.179628 5.853563 1.087083 2.118546 4.901549 6.106762 5.829586 6.105099 2.736935 5.005815 5.154652 7.071675 4.083724 6.390800 5.123025 7.303927 0.000000 7.026722 3.871789 3.407165 3.407164 2.179417 5.285302 4.612585 4.624420 2.778770 5.853587 4.179734 2.118629 1.087095 6.106851 4.901620 6.105172 5.829748 5.005735 2.737088 7.071604 5.154869 6.390694 4.083890 7.303970 5.123076 2.364385 0.000000 6.127646 3.419442 4.605161 3.901189 5.874863 2.151828 4.833433 3.419532 7.080386 2.152419 7.202586 5.305413 6.119637 1.090685 6.205802 2.639922 4.027088 4.562637 8.380500 2.637122 8.537104 4.809288 9.544819 4.025618 9.614768 5.980938 7.176250 0.000000 10.737510 4.605145 3.419373 5.874968 3.901139 4.833554 2.151891 7.080407 3.419442 7.202573 2.152439 6.119601 5.305513 6.205811 1.090732 4.027202 2.640043 8.380525 4.562548 8.537137 2.637006 9.544850 4.809164 9.614870 4.025515 7.176202 5.981057 6.651154 0.000000 8.198924 3.426853 3.901442 4.608352 5.318769 2.166706 3.397275 4.869698 6.145292 4.060915 5.810439 5.814050 6.099540 2.666162 4.555394 1.088246 2.136526 6.248824 7.557166 4.957736 6.976970 6.859874 8.479668 6.311143 8.227887 6.765078 7.177475 2.418107 4.692362 0.000000 9.779586 3.901456 3.426903 5.318871 4.608421 3.397285 2.166797 6.145266 4.869862 5.810278 4.061220 6.099525 5.814268 4.555211 2.666476 2.136470 1.088256 7.557147 6.249002 6.976859 4.957950 8.479627 6.860058 8.227838 6.311342 7.177441 6.765334 4.692129 2.418426 2.431030 0.000000 2.559585 4.210788 5.208745 2.806165 5.190055 4.938168 6.549138 2.188764 6.539487 3.414214 7.637337 2.749714 4.092660 4.610526 7.624102 6.324506 7.009722 1.086801 7.070993 3.852889 8.942921 2.119520 8.464355 3.368980 9.309445 2.103458 4.467649 5.544482 8.628063 7.036879 8.092736 0.000000 9.129694 5.208437 4.210595 5.189811 2.806061 6.548936 4.938126 6.539166 2.188743 7.637077 3.414161 4.092454 2.749460 7.623895 4.610402 7.009551 6.324441 7.070679 1.086952 8.942594 3.853090 8.464020 2.119837 9.309240 3.369117 4.467437 2.103250 8.627824 5.544429 8.092574 7.036975 6.570353 0.000000 4.493029 4.873424 6.275419 4.630826 7.289802 4.056923 6.872417 3.439755 8.658900 2.171934 9.073401 5.911634 7.087190 2.661540 8.270073 4.950991 6.301179 3.855928 9.800215 1.088632 10.463600 3.375350 11.093105 2.135452 11.392958 6.192472 8.011294 2.408073 8.858296 4.825573 7.060286 4.940978 9.808098 0.000000 12.161661 6.275487 4.873480 7.290020 4.630990 6.872594 4.057102 8.659019 3.439854 9.073486 2.172088 7.087340 5.911891 8.270160 2.661617 6.301317 4.951141 9.800352 3.856026 10.463701 1.088692 11.093234 3.375381 11.393161 2.135546 8.011442 6.192767 8.858348 2.408056 7.060514 4.825871 9.808507 4.941240 10.926088 0.000000 11.551586 7.158388 5.909280 7.417510 4.681636 8.362950 6.148486 8.820502 3.443640 9.805327 3.885356 6.449873 5.063915 9.588115 5.282439 8.504420 7.513972 9.456266 2.155839 11.160857 3.385911 10.853194 1.086145 11.636191 2.147034 6.890491 4.527770 10.508952 5.877684 9.532842 7.945934 8.992008 2.426000 11.954897 4.272376 0.000000 2.614047 6.172951 7.589708 5.370563 8.269392 5.830104 8.507395 3.931985 9.707186 3.418272 10.416174 6.285257 7.652826 4.572868 9.868703 6.992817 8.237192 3.396225 10.620559 2.152598 11.820884 2.148327 11.996213 1.085574 12.546170 6.132386 8.356542 4.706469 10.620845 7.084084 9.127894 4.260105 10.377702 2.455071 12.447706 12.714397 0.000000 12.889901 7.589553 6.172802 8.269413 5.370583 8.507335 5.830046 9.707115 3.931919 10.416077 3.418099 7.652865 6.285348 9.868593 4.572641 8.237080 6.992723 10.620530 3.396251 11.820777 2.152443 11.996166 2.148368 12.546200 1.085620 8.356610 6.132564 10.620685 4.706190 9.127851 7.084136 10.377999 4.260444 12.447487 2.454854 2.478479 13.629382 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5847921 0.1251122 0.1030627</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-9.91827 -9.91805 -9.91692 -9.91671 -9.91532 -9.91452 -9.91338 -9.91336 -9.91301 -9.91261 -9.90869 -9.90810 -9.90709 -9.90592 -9.90537 -9.90488 -9.90478 -9.90441 -9.90440 -9.90349 -1.14087 -0.83486 -0.81396 -0.79292 -0.77003 -0.76020 -0.72330 -0.72268 -0.69481 -0.68912 -0.68489 -0.66294 -0.64094 -0.59962 -0.59257 -0.58429 -0.56676 -0.55947 -0.54820 -0.52101 -0.50590 -0.48589 -0.48114 -0.47505 -0.46597 -0.44331 -0.44135 -0.43146 -0.42120 -0.41501 -0.40509 -0.39893 -0.39735 -0.38729 -0.38712 -0.38637 -0.37034 -0.36667 -0.36106 -0.36000 -0.35045 -0.34753 -0.33800 -0.33244 -0.32851 -0.31687 -0.31054 -0.30718 -0.29564 -0.29141 -0.28517 -0.27335 -0.25683 -0.23799 -0.23278 -0.23012 -0.20426 -0.17037</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.09968 -0.07923 -0.05070 -0.03908 -0.03735 -0.00293 -0.00201 0.04556 0.05890 0.07158 0.09121 0.09594 0.10344 0.10382 0.11004 0.11762 0.11824 0.12342 0.13236 0.13540 0.13806 0.14619 0.15148 0.16686 0.17552 0.18266 0.18392 0.18897 0.19886 0.20694 0.21003 0.21576 0.22053 0.22542 0.22940 0.23734 0.24444 0.24542 0.24951 0.26020 0.26039 0.26399 0.27575 0.27787 0.28040 0.28838 0.29156 0.29796 0.29843 0.30310 0.30697 0.30748 0.32312 0.32365 0.33079 0.33541 0.33780 0.34204 0.34882 0.35055 0.35330 0.35701 0.35809 0.36030 0.36415 0.36566 0.37254 0.38323 0.38339 0.38543 0.38653 0.39929 0.40015 0.40185 0.40644 0.40953 0.41618 0.42015 0.42409 0.43278 0.43880 0.44289 0.44839 0.44994 0.45034 0.46671 0.46997 0.49010 0.49919 0.50138 0.50792 0.51316 0.51737 0.53115 0.53183 0.53591 0.54335 0.55873 0.57088 0.59045 0.60126 0.60199 0.60700 0.61172 0.61864 0.62947 0.63600 0.63830 0.65884 0.66405 0.68012 0.68290 0.69331 0.71203 0.71407 0.72861 0.73655 0.77437 0.78123 0.81317 0.81675 0.82163 0.83238 0.86943 0.88606 0.89636 0.89886 0.91430 0.93853 0.94069 0.94966 0.96109 0.96509 0.97398 0.97677 0.98971 0.99616 0.99823 1.00687 1.02360 1.02605 1.03718 1.06878 1.09435 1.10760 1.11327 1.12631 1.14189 1.16359 1.18038 1.19243 1.19728 1.21362 1.23413 1.25483 1.27213 1.28025 1.29364 1.31494 1.34377 1.37480 1.39402 1.41661 1.42405 1.45505 1.46955 1.53953 1.95277 22.22130 22.40939 22.45128 22.51949 22.52140 22.54937 22.57033 22.58811 22.61961 22.63419 22.64120 22.65951 22.68341 22.69709 22.73160 22.76142 22.76909 22.78342 22.78373 22.79036 22.82045 22.83094 22.83873 22.86944 52.99213</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="276">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="276">-24.28706 -9.99085 -9.92633 -9.92055 -9.91912 -9.91827 -9.91805 -9.91692 -9.91671 -9.91532 -9.91452 -9.91338 -9.91336 -9.91301 -9.91261 -9.90869 -9.90810 -9.90709 -9.90592 -9.90537 -9.90488 -9.90478 -9.90441 -9.90440 -9.90349 -1.14087 -0.83486 -0.81396 -0.79292 -0.77003 -0.76020 -0.72330 -0.72268 -0.69481 -0.68912 -0.68489 -0.66294 -0.64094 -0.59962 -0.59257 -0.58429 -0.56676 -0.55947 -0.54820 -0.52101 -0.50590 -0.48589 -0.48114 -0.47505 -0.46597 -0.44331 -0.44135 -0.43146 -0.42120 -0.41501 -0.40509 -0.39893 -0.39735 -0.38729 -0.38712 -0.38637 -0.37034 -0.36667 -0.36106 -0.36000 -0.35045 -0.34753 -0.33800 -0.33244 -0.32851 -0.31687 -0.31054 -0.30718 -0.29564 -0.29141 -0.28517 -0.27335 -0.25683 -0.23799 -0.23278 -0.23012 -0.20426 -0.17037 -0.09968 -0.07923 -0.05070 -0.03908 -0.03735 -0.00293 -0.00201 0.04556 0.05890 0.07158 0.09121 0.09594 0.10344 0.10382 0.11004 0.11762 0.11824 0.12342 0.13236 0.13540 0.13806 0.14619 0.15148 0.16686 0.17552 0.18266 0.18392 0.18897 0.19886 0.20694 0.21003 0.21576 0.22053 0.22542 0.22940 0.23734 0.24444 0.24542 0.24951 0.26020 0.26039 0.26399 0.27575 0.27787 0.28040 0.28838 0.29156 0.29796 0.29843 0.30310 0.30697 0.30748 0.32312 0.32365 0.33079 0.33541 0.33780 0.34204 0.34882 0.35055 0.35330 0.35701 0.35809 0.36030 0.36415 0.36566 0.37254 0.38323 0.38339 0.38543 0.38653 0.39929 0.40015 0.40185 0.40644 0.40953 0.41618 0.42015 0.42409 0.43278 0.43880 0.44289 0.44839 0.44994 0.45034 0.46671 0.46997 0.49010 0.49919 0.50138 0.50792 0.51316 0.51737 0.53115 0.53183 0.53591 0.54335 0.55873 0.57088 0.59045 0.60126 0.60199 0.60700 0.61172 0.61864 0.62947 0.63600 0.63830 0.65884 0.66405 0.68012 0.68290 0.69331 0.71203 0.71407 0.72861 0.73655 0.77437 0.78123 0.81317 0.81675 0.82163 0.83238 0.86943 0.88606 0.89636 0.89886 0.91430 0.93853 0.94069 0.94966 0.96109 0.96509 0.97398 0.97677 0.98971 0.99616 0.99823 1.00687 1.02360 1.02605 1.03718 1.06878 1.09435 1.10760 1.11327 1.12631 1.14189 1.16359 1.18038 1.19243 1.19728 1.21362 1.23413 1.25483 1.27213 1.28025 1.29364 1.31494 1.34377 1.37480 1.39402 1.41661 1.42405 1.45505 1.46955 1.53953 1.95277 22.22130 22.40939 22.45128 22.51949 22.52140 22.54937 22.57033 22.58811 22.61961 22.63419 22.64120 22.65951 22.68341 22.69709 22.73160 22.76142 22.76909 22.78342 22.78373 22.79036 22.82045 22.83094 22.83873 22.86944 52.99213</array>
                     <matrix cols="276"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.9671 9.6008 -15.5679 -10.3687 -0.0035 -0.0011</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">76.1529 12.3110 -0.0083 27.7610 62.4888 0.0672 -14.3151 -3.0832 0.0129 -0.0331</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9550.5148 -2171.6181 -165.3846 -399.5159 -0.0862 -64.5931 -0.0100 0.0312 0.0092 -2050.9519 -1904.1506 -473.3641 -0.1075 -0.0020 36.2365</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
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                              </property>
                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.257456"
                                 y3="-0.557768"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.635417"
                                 y3="-0.760242"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.802217"
                                 y3="1.736936"
                                 z3="0.00003">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.7108"
                                 y3="-0.441056"
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                           <atom elementType="C"
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                                 z3="0.00012">
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                                 x3="-0.590003"
                                 y3="-1.827725"
                                 z3="0.000094">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.79635"
                                 y3="-1.924739"
                                 z3="0.000086">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.471688"
                                 y3="2.037142"
                                 z3="0.000092">
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.198796"
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                           <atom elementType="C"
                                 id="a19"
                                 x3="3.798459"
                                 y3="-2.092168"
                                 z3="0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.739137"
                                 y3="1.007509"
                                 z3="0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.300733"
                                 y3="0.303004"
                                 z3="0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.954963"
                                 y3="-1.390866"
                                 z3="0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.197742"
                                 y3="-2.13645"
                                 z3="0.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.571419"
                                 y3="-0.112809"
                                 z3="0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.959131"
                                 y3="-0.928139"
                                 z3="0.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.176673"
                                 y3="-2.750848"
                                 z3="0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.249022"
                                 y3="-2.92029"
                                 z3="0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.94112"
                                 y3="3.028728"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.802463"
                                 y3="2.554969"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.726758"
                                 y3="4.105196"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.760723"
                                 y3="3.930137"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.188747"
                                 y3="-2.599828"
                                 z3="0.000139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.244326"
                                 y3="-3.035478"
                                 z3="0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.177218"
                                 y3="2.011813"
                                 z3="0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.872445"
                                 y3="1.238728"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.712739"
                                 y3="-3.103435"
                                 z3="0.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.661941"
                                 y3="-0.032263"
                                 z3="0.000197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.053659"
                                 y3="-0.971819"
                                 z3="0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 13 F 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">307.2552031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H13F/c25-18-8-7-15-12-17-6-5-16-11-14-3-1-2-4-19(14)20-9-10-21(22(15)13-18)24(17)23(16)20/h1-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,21,19,17,16,20,24,13,12,15,14,18,11,10,7,6,22,9,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s4;s5;s8;s9;s4;s5s12;s6s10;s7s11;s6;s7s16;s8;s9;s10;s11;s1s18;s19;s20s22;s21s23;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.205915 0.000000 7.439027 1.442086 0.000000 4.942328 1.435399 2.497931 0.000000 7.633611 2.499068 1.435506 2.899949 0.000000 6.494313 1.457571 2.506747 2.503821 3.825400 0.000000 8.707868 2.506696 1.457478 3.824561 2.502743 2.884207 0.000000 3.719251 2.504633 3.828506 1.458023 4.357921 2.888383 5.011085 0.000000 9.039997 3.830913 2.506687 4.358885 1.458980 5.013168 2.888995 5.816810 0.000000 4.212485 2.876930 4.318857 2.505693 5.210231 2.473953 5.183825 1.449946 6.630877 0.000000 10.085507 4.320053 2.878127 5.209868 2.504711 5.184963 2.474844 6.629475 1.448594 7.196187 0.000000 5.247933 2.457238 2.835496 1.434672 2.468200 3.798188 4.292962 2.533896 3.809788 3.837545 4.972584 0.000000 6.615049 2.835806 2.456737 2.467129 1.435300 4.293362 3.797319 3.808072 2.535257 4.972479 3.837145 1.389743 0.000000 5.642103 2.470471 3.781666 2.864946 4.969272 1.400228 4.284436 2.489707 6.267173 1.429624 6.554375 4.298596 5.135812 0.000000 9.907488 3.781551 2.470400 4.968080 2.863244 4.284250 1.400043 6.264815 2.489111 6.553090 1.430333 5.135151 4.297498 5.684478 0.000000 7.924423 2.508835 2.877112 3.822288 4.312393 1.453057 2.465512 4.341346 5.182487 3.807889 4.940213 4.965708 5.154319 2.487127 3.742070 0.000000 8.879340 2.876990 2.508730 4.312193 3.821613 2.465347 1.453094 5.181015 4.342007 4.939165 3.808660 5.154275 4.965120 3.742203 2.486888 1.375391 0.000000 2.408319 3.829929 5.031314 2.534080 5.276103 4.316920 6.318765 1.429667 6.708442 2.472205 7.697074 2.997211 4.386868 3.780832 7.500586 5.769975 6.591273 0.000000 9.599633 5.038498 3.835242 5.283622 2.540232 6.324779 4.318219 6.715402 1.430619 7.704643 2.467705 4.396422 3.006775 7.507725 3.778565 6.594891 5.771300 7.393160 0.000000 3.685866 4.311658 5.753558 3.817354 6.615125 3.780900 6.581898 2.492487 8.047770 1.434728 8.630692 5.025322 6.264159 2.490275 7.962973 4.976963 6.213805 2.835262 9.082871 0.000000 11.446968 5.754222 4.312330 6.614436 3.816417 6.582259 3.780975 8.046010 2.491016 8.630146 1.434205 6.264245 5.025167 7.963527 2.490324 6.213876 4.976753 9.074777 2.827309 10.064557 0.000000 1.409189 4.940560 6.249626 3.790199 6.620482 5.113283 7.445980 2.436885 8.064971 2.803329 8.998160 4.386767 5.776038 4.232953 8.698327 6.532346 7.526064 1.390847 8.781470 2.408066 10.394637 0.000000 10.996020 6.281812 4.974836 6.645435 3.818914 7.480520 5.150990 8.088225 2.468723 9.026548 2.841213 5.795973 4.406481 8.731496 4.271546 7.563278 6.570412 8.792298 1.399983 10.422381 2.441627 10.180044 0.000000 2.422160 5.179801 6.596303 4.336850 7.235858 4.942712 7.602109 2.879390 8.694320 2.469295 9.452304 5.268343 6.620541 3.772349 8.943365 6.241809 7.407343 2.475235 9.576663 1.395637 10.880100 1.418960 10.957643 0.000000 11.858546 6.589299 5.173066 7.226084 4.326973 7.596049 4.937869 8.683602 2.868505 9.443845 2.463435 6.610628 5.258091 8.937091 3.769235 7.402734 6.237933 9.558126 2.454275 10.871967 1.396138 10.923898 1.428190 11.559340 0.000000 4.620265 3.454537 3.928988 2.194567 3.445339 4.691340 5.386463 2.772847 4.673224 4.210594 5.934643 1.093773 2.138989 4.960031 6.197676 5.951080 6.225361 2.671150 5.018545 5.178454 7.161201 4.015597 6.403956 5.125723 7.364914 0.000000 7.051526 3.929170 3.453742 3.444407 2.194335 5.386740 4.689966 4.671915 2.772860 5.934841 4.209115 2.139091 1.093634 6.198372 4.958253 6.225119 5.950047 5.008908 2.680563 7.161400 5.177450 6.389723 4.025766 7.375660 5.114078 2.431606 0.000000 6.242404 3.465581 4.664681 3.962030 5.941463 2.160909 4.916093 3.477420 7.171240 2.180963 7.308423 5.395636 6.205281 1.097092 6.295337 2.707608 4.077880 4.650945 8.464367 2.705216 8.680882 4.856787 9.639509 4.097283 9.740188 6.042911 7.276545 0.000000 10.855787 4.664803 3.465802 5.940700 3.960646 4.916033 2.161056 7.169293 3.476687 7.307360 2.181415 6.204979 5.394859 6.295484 1.097411 4.077778 2.707469 8.458144 4.647139 8.680643 2.704840 9.605317 4.894508 9.746112 4.096737 7.276228 6.041401 6.760204 0.000000 8.343241 3.491428 3.973161 4.693067 5.408545 2.193608 3.464733 4.960326 6.254438 4.132905 5.918818 5.934497 6.219322 2.705851 4.636217 1.096268 2.152104 6.358309 7.673650 5.069009 7.126521 6.934293 8.605686 6.423574 8.368726 6.870790 7.298024 2.462150 4.787175 0.000000 9.934939 3.973091 3.491321 5.408391 4.692053 3.464636 2.193594 6.253147 4.960346 5.917934 4.133297 6.219235 5.933767 4.636457 2.705478 2.152119 1.096322 7.670421 6.357714 7.126705 5.068310 8.568168 6.972559 8.372915 6.421018 7.298209 6.869512 4.787469 2.461664 2.493633 0.000000 2.603743 4.234608 5.220580 2.810675 5.163006 5.007287 6.611902 2.211048 6.520149 3.481161 7.658265 2.711018 4.041873 4.692085 7.665782 6.442070 7.098614 1.092518 7.005624 3.926396 8.972051 2.140352 8.399281 3.444182 9.299366 2.017733 4.449325 5.634001 8.686136 7.142741 8.193760 0.000000 9.050150 5.196894 4.211145 5.138588 2.786626 6.588231 4.985540 6.495733 2.192496 7.634531 3.466646 4.020043 2.688184 7.642270 4.674209 7.075483 6.419973 6.975019 1.094027 8.948822 3.921004 8.362601 2.150368 9.287591 3.436719 4.430152 1.998627 8.662236 5.618239 8.170602 7.121858 6.447808 0.000000 4.578158 4.931702 6.348095 4.686927 7.355018 4.102981 6.984846 3.478475 8.749620 2.183736 9.192512 5.982023 7.154017 2.705649 8.384329 5.065871 6.395341 3.930906 9.869420 1.095693 10.616378 3.409930 11.173535 2.160882 11.517881 6.219912 8.100754 2.456472 8.996094 4.918216 7.198263 5.022077 9.818226 0.000000 12.256056 6.346631 4.930449 7.352746 4.684900 6.982564 4.100605 8.746071 3.476782 9.189636 2.182510 7.153066 5.981159 8.382244 2.703373 6.392408 5.062677 9.860330 3.923810 10.614101 1.096555 11.142151 3.441954 11.523396 2.168600 8.099801 6.218799 8.993499 2.453022 7.194868 4.914259 9.840717 5.017553 11.076675 0.000000 11.518687 7.198183 5.951834 7.420514 4.702670 8.455872 6.222650 8.834266 3.457643 9.862765 3.936785 6.430551 5.055711 9.664904 5.367118 8.612517 7.651316 9.413899 2.164978 11.231276 3.431265 10.804293 1.095574 11.673733 2.189206 6.898428 4.467472 10.606258 5.972160 9.665996 8.067811 8.915720 2.469348 12.031498 4.345099 0.000000 2.640331 6.252144 7.676196 5.429974 8.329232 5.924753 8.647083 3.972233 9.787755 3.473508 10.538110 6.331834 7.694645 4.673399 10.001281 7.160498 8.377902 3.450928 10.661294 2.185933 11.967371 2.181646 12.044903 1.093493 12.652828 6.121999 8.421641 4.818110 10.779496 7.234983 9.308162 4.319198 10.351495 2.526391 12.598661 12.750091 0.000000 12.938629 7.666308 6.241488 8.321422 5.422372 8.634130 5.908891 9.778874 3.963848 10.527820 3.458198 7.691433 6.329453 9.989298 4.655511 8.361477 7.142396 10.647799 3.442602 11.957750 2.167470 12.015931 2.191072 12.654268 1.095400 8.420411 6.122937 10.765685 4.796718 9.290370 7.214177 10.370984 4.332402 12.589536 2.506348 2.518304 13.747744 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5521362 0.1237622 0.1011004</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= 263 264 264 264 264 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15576 NPrTT= 81567 LenC2= 13187 LenP2D= 42630.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 1.06D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 263 263 263 264 264 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.62818968167</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.73069120830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102501526633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.87179974142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141108533120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.86789248461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003907256809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.90316371299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035271228376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.91100172977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007838016781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.91172739309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000725663326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.91183556136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108168270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.91184742381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011862449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.91188707212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039648303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.91188635268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000719434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.91188766924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001316559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.91188780848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.91188786527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.91188787155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.91188787191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.91188787195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.91188787195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1020.91188787</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.017368360546e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.194590576991e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.247296934939e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=741510497.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      251018 IEndB=      251018 NGot=  2818572288 MDV=  2087688620</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2087688620 LenY=  2087612003</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=  38226 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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.64966380e-01 5.28812846e-01 5.75185723e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029842423 -0.039799692 -0.000018592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009717583 -0.013482992 -0.000025032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012234321 -0.012159290 0.000030984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000095 -0.000496364 0.000006052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034841 0.000411345 -0.000012022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031207525 0.004072429 0.000013128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031662518 -0.000593797 -0.000027070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007534941 -0.016329823 -0.000017016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001567405 -0.017414037 0.000022084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003832257 0.010867391 0.000022061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006344296 0.008286504 -0.000020869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014567347 -0.018115749 -0.000000174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017262072 -0.015958915 0.000002706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011074696 0.014478939 0.000001479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009486149 0.016072617 -0.000006118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038772343 0.028877076 -0.000016279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034419433 0.034044417 0.000028025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005093 -0.015643901 0.000005092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001603835 -0.011502845 -0.000003172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019352646 -0.003507607 -0.000015851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021762183 -0.002471029 0.000028986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048495116 0.022842059 -0.000002116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015695456 -0.021485789 0.000000518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017513631 0.023080426 0.000030641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015342722 0.023107540 -0.000021472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005043903 -0.003021554 -0.000004409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004683375 -0.003476506 0.000001572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001222874 0.003631192 0.000000569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001857524 0.003439980 0.000001902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004870652 0.003136772 0.000000147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005309943 0.002426214 -0.000006098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003417316 -0.004968500 -0.000004208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005782713 -0.003500379 0.000000256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000739598 0.004869942 0.000002296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000525754 0.006190609 -0.000005543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001976262 -0.005990657 0.000009077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006652941 -0.000374809 0.000000105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006753460 0.000458783 -0.000001641</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048495116</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012992954</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">-1020.93511820761</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93519078024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072572627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93518359794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007182296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93520745634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023858401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93520785976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000403415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93520803299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93520805663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93520806004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93520806025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93520806028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93520806032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-1020.93520806</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.015738992788e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.140808654885e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.221369707134e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=741510497.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      251018 IEndB=      251018 NGot=  2818572288 MDV=  2087688620</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2087688620 LenY=  2087612003</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=  38226 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string" dictRef="x:label" size="276">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="276">-24.274895 -9.993642 -9.934346 -9.928124 -9.927967 -9.926854 -9.926535 -9.925525 -9.925369 -9.925051 -9.923899 -9.923546 -9.923250 -9.923085 -9.919990 -9.914677 -9.914069 -9.914015 -9.913892 -9.913455 -9.913265 -9.912823 -9.912211 -9.911792 -9.911749 -1.103314 -0.823780 -0.804776 -0.783990 -0.763763 -0.752076 -0.719621 -0.716124 -0.694245 -0.685128 -0.680962 -0.660105 -0.642291 -0.594476 -0.585859 -0.579053 -0.565006 -0.554726 -0.544351 -0.519640 -0.496593 -0.482250 -0.479730 -0.469164 -0.462251 -0.439605 -0.434753 -0.428924 -0.423142 -0.406826 -0.399244 -0.394771 -0.392147 -0.390836 -0.385533 -0.378151 -0.370169 -0.367660 -0.360487 -0.354594 -0.352302 -0.347518 -0.339451 -0.326834 -0.326306 -0.314365 -0.310435 -0.309124 -0.295493 -0.291545 -0.283955 -0.272402 -0.254878 -0.239811 -0.236394 -0.226927 -0.205110 -0.177224 -0.100109 -0.082713 -0.053103 -0.047604 -0.042761 -0.011325 -0.009091 0.035069 0.047051 0.051061 0.084102 0.090041 0.091605 0.097232 0.104042 0.110358 0.112487 0.118386 0.123107 0.127719 0.131850 0.138843 0.143846 0.156994 0.166244 0.170316 0.177015 0.180768 0.192127 0.201168 0.205756 0.212661 0.216078 0.217170 0.223557 0.233353 0.239023 0.240145 0.245622 0.252482 0.258671 0.260027 0.270186 0.273225 0.275771 0.280815 0.286695 0.290610 0.293920 0.294159 0.302063 0.307686 0.314465 0.322223 0.324441 0.329006 0.331674 0.333341 0.336978 0.344538 0.347686 0.347953 0.352962 0.353212 0.356833 0.357687 0.362500 0.367048 0.370372 0.376972 0.384298 0.387309 0.390071 0.394903 0.398898 0.399827 0.402070 0.404352 0.412125 0.416904 0.424274 0.432079 0.438062 0.440041 0.443822 0.453865 0.468423 0.482115 0.482952 0.490261 0.495172 0.496206 0.501492 0.512049 0.525803 0.526992 0.530765 0.541492 0.558404 0.571213 0.580264 0.589579 0.590865 0.602532 0.604309 0.608854 0.614599 0.625584 0.630149 0.641724 0.669962 0.675094 0.677625 0.683413 0.689411 0.699587 0.725337 0.760859 0.767418 0.809326 0.811803 0.814802 0.819765 0.863256 0.877062 0.892792 0.894195 0.913089 0.937511 0.939324 0.944812 0.954474 0.961735 0.971788 0.977213 0.987071 0.990567 0.993079 1.000810 1.017315 1.019046 1.031128 1.072912 1.089830 1.112015 1.114056 1.133602 1.137896 1.161479 1.180965 1.191675 1.194931 1.214866 1.234516 1.245538 1.261638 1.272146 1.275911 1.301406 1.342198 1.369355 1.389678 1.411659 1.415732 1.441875 1.453579 1.540171 1.936559 22.218802 22.404280 22.448812 22.510671 22.523962 22.538445 22.554970 22.571619 22.612954 22.631819 22.634215 22.660350 22.677955 22.694704 22.711163 22.743355 22.761301 22.763421 22.766916 22.770210 22.788807 22.794091 22.809158 22.835126 52.991293</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="276">37.167889 15.956767 15.953388 15.952707 15.952859 15.952105 15.952876 15.951952 15.953152 15.952683 15.952657 15.953679 15.952867 15.954547 15.952733 15.953152 15.953405 15.952447 15.953005 15.954215 15.955177 15.955330 15.954238 15.954125 15.952612 3.670804 1.471358 1.501067 1.518775 1.519850 1.561090 1.597680 1.606676 1.617547 1.660181 1.713038 1.691666 1.713369 1.534391 1.629656 1.442637 1.568231 1.539576 1.446499 1.632462 1.589072 1.472722 1.428769 1.326379 1.487381 1.641140 1.450826 1.297903 1.426517 1.290072 1.418173 1.899948 1.575495 1.305480 1.463702 1.086974 1.472423 1.484368 1.417107 1.416785 1.132332 1.483649 1.551918 2.158279 1.193176 1.005957 1.495685 2.042224 1.688138 1.230974 1.551863 1.099358 1.300679 1.157686 1.182540 1.365566 1.255527 1.335583 1.457778 1.399075 1.342236 1.551572 1.484441 1.616086 1.475227 1.694720 2.484405 1.544362 1.262975 1.836836 1.230149 1.258304 1.257374 1.308806 1.134395 1.330216 1.786775 1.177734 1.180641 1.320871 1.158110 1.326494 1.350400 1.926281 1.418378 1.336959 1.334596 1.513672 1.348990 1.211377 1.137889 1.431769 1.480082 1.123381 1.213634 1.375905 1.270715 1.746037 1.456860 1.340094 1.448598 1.342574 1.598084 1.302703 1.494492 1.611836 1.540846 1.727248 1.632300 1.334072 2.284723 1.382579 1.775516 1.489527 1.424966 1.417247 2.071213 2.078190 1.382633 1.756855 1.445628 1.949068 1.518271 2.227028 1.873803 1.350835 1.595196 1.638211 1.477343 2.156311 2.216391 1.895373 2.085405 1.464052 2.149492 2.559400 2.172936 1.484927 2.423955 2.201195 1.505888 2.078348 1.476809 2.222462 1.538037 2.206523 1.504008 2.516419 1.523250 2.303829 2.000127 2.498682 1.536432 2.392253 1.562253 1.951387 2.524692 2.652466 2.623703 2.308633 1.577700 1.586368 2.806984 2.448478 2.702353 2.637017 3.273863 2.340887 1.591567 2.759126 3.405956 2.304851 2.514665 3.520019 2.271707 2.485966 2.247216 2.169005 2.118663 2.194168 2.328239 2.415133 2.557078 3.374754 2.508111 2.449996 2.883220 2.833687 2.915591 2.837257 2.828271 2.821489 2.763186 2.821378 2.876804 2.835964 2.786663 2.886588 2.915360 2.892831 2.983619 2.933708 2.888832 2.906115 2.922974 2.973112 2.683637 2.756586 2.779023 3.069563 2.986834 3.149664 2.898694 3.113450 2.978650 3.071703 3.046900 3.083530 2.905995 2.827416 2.935978 2.889364 2.846045 2.868982 2.930222 6.410611 57.413303 57.405499 57.407653 57.404050 57.412420 57.404092 57.400344 57.399618 57.411401 57.412580 57.412492 57.410857 57.402881 57.410342 57.405469 57.398307 57.404490 57.391488 57.400958 57.395877 57.392750 57.381075 57.393104 57.383354 135.434682</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.015738992788D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1917.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 10:13:27 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">F C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.166643 -0.001018 -0.004425 0.381061 0.385254 0.550604 0.549635 0.192918 0.143061 0.517939 0.496758 -0.502997 -0.514539 -0.838485 -0.833791 -0.541771 -0.540906 -0.554352 -0.365253 -0.440592 -0.470016 0.314976 -0.263510 -0.416522 -0.254668 0.230179 0.230413 0.252476 0.250339 0.249149 0.249567 0.250886 0.229259 0.252882 0.249692 0.235495 0.259186 0.237758</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="78">-9.92685 -9.92654 -9.92553 -9.92537 -9.92505 -9.92390 -9.92355 -9.92325 -9.92309 -9.91999 -9.91468 -9.91407 -9.91401 -9.91389 -9.91346 -9.91326 -9.91282 -9.91221 -9.91179 -9.91175 -1.10331 -0.82378 -0.80478 -0.78399 -0.76376 -0.75208 -0.71962 -0.71612 -0.69425 -0.68513 -0.68096 -0.66011 -0.64229 -0.59448 -0.58586 -0.57905 -0.56501 -0.55473 -0.54435 -0.51964 -0.49659 -0.48225 -0.47973 -0.46916 -0.46225 -0.43960 -0.43475 -0.42892 -0.42314 -0.40683 -0.39924 -0.39477 -0.39215 -0.39084 -0.38553 -0.37815 -0.37017 -0.36766 -0.36049 -0.35459 -0.35230 -0.34752 -0.33945 -0.32683 -0.32631 -0.31437 -0.31043 -0.30912 -0.29549 -0.29155 -0.28395 -0.27240 -0.25488 -0.23981 -0.23639 -0.22693 -0.20511 -0.17722</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.10011 -0.08271 -0.05310 -0.04760 -0.04276 -0.01132 -0.00909 0.03507 0.04705 0.05106 0.08410 0.09004 0.09160 0.09723 0.10404 0.11036 0.11249 0.11839 0.12311 0.12772 0.13185 0.13884 0.14385 0.15699 0.16624 0.17032 0.17701 0.18077 0.19213 0.20117 0.20576 0.21266 0.21608 0.21717 0.22356 0.23335 0.23902 0.24015 0.24562 0.25248 0.25867 0.26003 0.27019 0.27323 0.27577 0.28081 0.28669 0.29061 0.29392 0.29416 0.30206 0.30769 0.31447 0.32222 0.32444 0.32901 0.33167 0.33334 0.33698 0.34454 0.34769 0.34795 0.35296 0.35321 0.35683 0.35769 0.36250 0.36705 0.37037 0.37697 0.38430 0.38731 0.39007 0.39490 0.39890 0.39983 0.40207 0.40435 0.41212 0.41690 0.42427 0.43208 0.43806 0.44004 0.44382 0.45386 0.46842 0.48212 0.48295 0.49026 0.49517 0.49621 0.50149 0.51205 0.52580 0.52699 0.53077 0.54149 0.55840 0.57121 0.58026 0.58958 0.59087 0.60253 0.60431 0.60885 0.61460 0.62558 0.63015 0.64172 0.66996 0.67509 0.67762 0.68341 0.68941 0.69959 0.72534 0.76086 0.76742 0.80933 0.81180 0.81480 0.81977 0.86326 0.87706 0.89279 0.89419 0.91309 0.93751 0.93932 0.94481 0.95447 0.96173 0.97179 0.97721 0.98707 0.99057 0.99308 1.00081 1.01732 1.01905 1.03113 1.07291 1.08983 1.11202 1.11406 1.13360 1.13790 1.16148 1.18096 1.19168 1.19493 1.21487 1.23452 1.24554 1.26164 1.27215 1.27591 1.30141 1.34220 1.36935 1.38968 1.41166 1.41573 1.44188 1.45358 1.54017 1.93656 22.21880 22.40428 22.44881 22.51067 22.52396 22.53844 22.55497 22.57162 22.61295 22.63182 22.63421 22.66035 22.67796 22.69470 22.71116 22.74336 22.76130 22.76342 22.76692 22.77021 22.78881 22.79409 22.80916 22.83513 52.99129</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="276">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="276">1.13098 0.86133 1.02554 0.91702 1.30978 1.21265 1.39453 0.44224 0.40089 0.50897 1.17430 0.81364 0.74499 0.52037 0.91946 0.91625 0.77725 -0.08388 -0.02042 0.21997 1.17430 0.81364 0.74455 0.52093 0.91734 0.91774 0.77926 -0.07794 -0.02408 0.22088 1.17431 0.81373 0.74910 0.47466 0.91156 0.92245 0.77959 -0.16364 -0.20794 0.21830 1.17432 0.81372 0.74974 0.47777 0.91643 0.92057 0.77348 -0.13414 -0.25008 0.21772 1.17432 0.81375 0.75169 0.44531 0.93309 0.91091 0.77134 -0.14719 -0.38496 0.20628 1.17432 0.81375 0.75176 0.44554 0.93279 0.91145 0.77105 -0.19463 -0.33714 0.20669 1.17433 0.81373 0.74821 0.48994 0.91557 0.91156 0.77652 -0.09298 -0.15476 0.22048 1.17433 0.81373 0.74882 0.48654 0.91217 0.91823 0.77558 -0.08526 -0.11477 0.21846 1.17432 0.81376 0.75087 0.46716 0.92168 0.91712 0.77787 -0.12856 -0.37618 0.20620 1.17434 0.81375 0.75255 0.46325 0.92454 0.91894 0.76807 -0.15811 -0.32903 0.20617 1.17434 0.81393 0.74684 0.57099 0.93503 0.92814 0.76070 0.17315 0.12086 0.24548 1.17434 0.81392 0.74688 0.57191 0.92996 0.93394 0.75893 0.17564 0.13652 0.24489 1.17432 0.81385 0.74430 0.62439 0.92829 0.93003 0.76620 0.33700 0.24726 0.26036 1.17433 0.81384 0.74497 0.62341 0.93056 0.92870 0.76328 0.31897 0.26404 0.25985 1.17436 0.81394 0.74909 0.57623 0.93569 0.92321 0.75905 0.18049 0.14226 0.25126 1.17436 0.81394 0.74935 0.57726 0.94079 0.91887 0.75733 0.19390 0.12799 0.25054 1.17428 0.81401 0.74427 0.56585 0.90790 0.94755 0.79426 0.10676 0.20948 0.25474 1.17436 0.81399 0.75071 0.54736 0.92964 0.92979 0.75983 0.03930 0.15169 0.24752 1.17437 0.81397 0.75214 0.56169 0.91572 0.94261 0.75492 0.06562 0.20384 0.24762 1.17437 0.81397 0.75208 0.56356 0.91517 0.94239 0.75707 0.09192 0.19844 0.25136 1.17452 0.81389 0.77762 0.33958 0.87586 0.77343 0.83615 -0.04557 -0.06182 0.19763 1.17441 0.81409 0.75309 0.54194 0.92193 0.93039 0.75215 0.02287 0.10325 0.24727 1.17434 0.81410 0.74852 0.56800 0.95187 0.90029 0.78053 0.16453 0.04961 0.24997 1.17441 0.81412 0.75378 0.54118 0.94103 0.91393 0.75181 0.14859 -0.03292 0.24466 0.51921 0.25525 0.51891 0.25515 0.51559 0.23450 0.51545 0.23789 0.51603 0.24041 0.51595 0.24014 0.51267 0.23411 0.51953 0.25569 0.51566 0.23359 0.51654 0.23717 0.51587 0.25500 0.50969 0.23225 0.51585 0.25308</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">F C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.203927 0.018064 0.013364 0.327882 0.340465 0.525447 0.524407 0.197389 0.152167 0.475762 0.465556 -0.469447 -0.486937 -0.826007 -0.821951 -0.505576 -0.504332 -0.519088 -0.344176 -0.432508 -0.460331 0.318697 -0.261384 -0.401760 -0.250586 0.225540 0.225939 0.249903 0.246653 0.243557 0.243911 0.253218 0.224780 0.250754 0.246295 0.229126 0.258058 0.231076</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">7.11010051e-01 6.32986251e-01 -4.92067035e-06</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8072 1.6089 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4196</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.2152 -125.1160 -151.7228</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.2972 0.0001 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4694 10.5687 -16.0381 -12.2972 0.0001 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">89.9463 15.4488 -0.0386 34.6676 74.3279 -0.0123 -14.7616 -3.8930 -0.0111 -0.0047</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9695.7331 -2288.7709 -168.2906 -475.6321 0.0554 -92.3679 0.0157 0.0618 0.0221 -2118.9482 -1942.7681 -499.9186 0.0114 0.0277 34.6895</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1020.9352081</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.003E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.843E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.0663981,7.8575435,-11.9239416,-9.1426763,0.0000562,-0.0001953</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H13F1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7110101 0.6329863 -0.0000049</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-5.79141306"
                        y3="-2.52495799"
                        z3="0.00019125">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000688373 -0.000881429 0.000000293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000337856 0.000277291 0.000001574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000408051 0.000194315 -0.000000673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000130427 0.000196190 -0.000000643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000062496 0.000111443 0.000000264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000628651 -0.000390448 -0.000000505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000711087 -0.000283876 -0.000000275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000377281 0.000666481 0.000000546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000081894 0.000473173 0.000000173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012829 -0.000856919 0.000000140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000162851 -0.000575814 -0.000001171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000206224 0.000041091 0.000000318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000207440 0.000030872 -0.000000409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000182760 0.000178255 0.000000030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000285226 0.000094507 0.000000294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000562977 -0.000095142 0.000001165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000534144 -0.000202369 -0.000000975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000298885 -0.000398732 -0.000001534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000094150 -0.000004357 0.000001084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000119867 0.000369178 0.000000222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000203127 0.000266261 0.000000083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000717147 0.001484565 -0.000000258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000092343 0.000087351 0.000000904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007932 -0.000368232 0.000000228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000053358 -0.000158971 -0.000000051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000105290 0.000045416 0.000000130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000120857 0.000060050 0.000000193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008709 -0.000071789 -0.000000377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000009593 -0.000087357 0.000000352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000075454 -0.000046534 -0.000000168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000079127 -0.000035830 0.000000214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000063188 0.000089080 0.000000656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000133726 0.000026642 -0.000001006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000018207 -0.000074456 -0.000000067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000043903 -0.000107294 -0.000000162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000007163 0.000084936 -0.000000674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000072894 -0.000086069 -0.000000108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000077243 -0.000051474 0.000000192</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.44446187"
                        y3="0.62519899"
                        z3="0.00006644"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.99407105"
                        y3="0.52402933"
                        z3="0.00006041"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.25745577"
                        y3="-0.55776832"
                        z3="0.00009515"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.63541661"
                        y3="-0.76024234"
                        z3="0.00007493"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.07487621"
                        y3="1.93938719"
                        z3="0.00006247"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.80221716"
                        y3="1.73693579"
                        z3="0.0000302"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7107997"
                        y3="-0.44105619"
                        z3="0.00011976"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.09173675"
                        y3="-0.84829744"
                        z3="0.00007272"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.31015618"
                        y3="0.87921456"
                        z3="0.00011975"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.86831322"
                        y3="0.37454858"
                        z3="0.00003128"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.59000268"
                        y3="-1.82772461"
                        z3="0.00009399"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.79634954"
                        y3="-1.92473869"
                        z3="0.00008608"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.47168802"
                        y3="2.03714161"
                        z3="0.00009216"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.19879574"
                        y3="1.63850984"
                        z3="0.00000659"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.23523413"
                        y3="3.12529443"
                        z3="0.00002764"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.13676061"
                        y3="3.02869777"
                        z3="0.00001577"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.576839"
                        y3="-1.57856436"
                        z3="0.00015215"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.79845906"
                        y3="-2.09216789"
                        z3="0.00011498"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.7391369"
                        y3="1.0075085"
                        z3="0.00014784"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.30073281"
                        y3="0.30300441"
                        z3="0.00000786"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.95496263"
                        y3="-1.39086638"
                        z3="0.00017479"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.19774188"
                        y3="-2.13644964"
                        z3="0.00009364"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.57141856"
                        y3="-0.11280895"
                        z3="0.00017511"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.95913073"
                        y3="-0.92813887"
                        z3="0.00003216"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.17667305"
                        y3="-2.75084775"
                        z3="0.00009906"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.24902201"
                        y3="-2.92029003"
                        z3="0.00007847"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.9411198"
                        y3="3.02872836"
                        z3="0.00009997"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.80246311"
                        y3="2.55496911"
                        z3="-0.00003313"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.72675786"
                        y3="4.1051961"
                        z3="0.00001992"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.7607226"
                        y3="3.93013706"
                        z3="-0.00001272"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.18874699"
                        y3="-2.5998284"
                        z3="0.0001386"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.24432645"
                        y3="-3.03547756"
                        z3="0.00019031"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.17721841"
                        y3="2.01181316"
                        z3="0.00014878"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.87244488"
                        y3="1.23872761"
                        z3="-0.00002603"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.71273881"
                        y3="-3.10343517"
                        z3="0.00014352"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.66194145"
                        y3="-0.0322633"
                        z3="0.00019744"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.05365924"
                        y3="-0.97181852"
                        z3="0.00001067"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">307.2552031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H13F/c25-18-8-7-15-12-17-6-5-16-11-14-3-1-2-4-19(14)20-9-10-21(22(15)13-18)24(17)23(16)20/h1-13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,21,19,17,16,20,24,13,12,15,14,18,11,10,7,6,22,9,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s4;s5;s8;s9;s4;s5s12;s6s10;s7s11;s6;s7s16;s8;s9;s10;s11;s1s18;s19;s20s22;s21s23;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2121</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000153520</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H13F)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-5.79141"
                        y3="-2.52496"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.44446"
                        y3="0.6252"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.99407"
                        y3="0.52403"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.25746"
                        y3="-0.55777"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.63542"
                        y3="-0.76024"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.07488"
                        y3="1.93939"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.80222"
                        y3="1.73694"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7108"
                        y3="-0.44106"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.09174"
                        y3="-0.8483"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.31016"
                        y3="0.87922"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.86831"
                        y3="0.37455"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.5900"
                        y3="-1.82773"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.79635"
                        y3="-1.92474"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.47169"
                        y3="2.03714"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1988"
                        y3="1.63851"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.23523"
                        y3="3.12529"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.13676"
                        y3="3.0287"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.57684"
                        y3="-1.57856"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.79846"
                        y3="-2.09217"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.73914"
                        y3="1.00751"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.30073"
                        y3="0.3030"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.95496"
                        y3="-1.39087"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.19774"
                        y3="-2.13645"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.57142"
                        y3="-0.11281"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.95913"
                        y3="-0.92814"
                        z3="0.00003"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.17667"
                        y3="-2.75085"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.24902"
                        y3="-2.92029"
                        z3="0.00008"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.94112"
                        y3="3.02873"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.80246"
                        y3="2.55497"
                        z3="-0.00003"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.72676"
                        y3="4.1052"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.76072"
                        y3="3.93014"
                        z3="-0.00001"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.18875"
                        y3="-2.59983"
                        z3="0.00014"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.24433"
                        y3="-3.03548"
                        z3="0.00019"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.17722"
                        y3="2.01181"
                        z3="0.00015"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.87245"
                        y3="1.23873"
                        z3="-0.00003"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.71274"
                        y3="-3.10344"
                        z3="0.00014"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.66194"
                        y3="-0.03226"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.05366"
                        y3="-0.97182"
                        z3="0.00001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <formula concise="C 24 H 13 F 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">307.2552031999998</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/C24H13F/c25-18-8-7-15-12-17-6-5-16-11-14-3-1-2-4-19(14)20-9-10-21(22(15)13-18)24(17)23(16)20/h1-13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,21,19,17,16,20,24,13,12,15,14,18,11,10,7,6,22,9,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s4;s5;s8;s9;s4;s5s12;s6s10;s7s11;s6;s7s16;s8;s9;s10;s11;s1s18;s19;s20s22;s21s23;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11946.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=000153520-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000153520</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001492 0.000285 0.005599 0.001663</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.429468e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1882.7646963569</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">652</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-5.791413"
                                 y3="-2.524958"
                                 z3="0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.444462"
                                 y3="0.625199"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.994071"
                                 y3="0.524029"
                                 z3="0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.257456"
                                 y3="-0.557768"
                                 z3="0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.635417"
                                 y3="-0.760242"
                                 z3="0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.074876"
                                 y3="1.939387"
                                 z3="0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.802217"
                                 y3="1.736936"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.7108"
                                 y3="-0.441056"
                                 z3="0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.091737"
                                 y3="-0.848297"
                                 z3="0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.310156"
                                 y3="0.879215"
                                 z3="0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.868313"
                                 y3="0.374549"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.590003"
                                 y3="-1.827725"
                                 z3="0.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.79635"
                                 y3="-1.924739"
                                 z3="0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.471688"
                                 y3="2.037142"
                                 z3="0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.198796"
                                 y3="1.63851"
                                 z3="0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.235234"
                                 y3="3.125294"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.136761"
                                 y3="3.028698"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.576839"
                                 y3="-1.578564"
                                 z3="0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.798459"
                                 y3="-2.092168"
                                 z3="0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.739137"
                                 y3="1.007509"
                                 z3="0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.300733"
                                 y3="0.303004"
                                 z3="0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.954963"
                                 y3="-1.390866"
                                 z3="0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.197742"
                                 y3="-2.13645"
                                 z3="0.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.571419"
                                 y3="-0.112809"
                                 z3="0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.959131"
                                 y3="-0.928139"
                                 z3="0.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.176673"
                                 y3="-2.750848"
                                 z3="0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.249022"
                                 y3="-2.92029"
                                 z3="0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.94112"
                                 y3="3.028728"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.802463"
                                 y3="2.554969"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.726758"
                                 y3="4.105196"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.760723"
                                 y3="3.930137"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.188747"
                                 y3="-2.599828"
                                 z3="0.000139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.244326"
                                 y3="-3.035478"
                                 z3="0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.177218"
                                 y3="2.011813"
                                 z3="0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.872445"
                                 y3="1.238728"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.712739"
                                 y3="-3.103435"
                                 z3="0.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.661941"
                                 y3="-0.032263"
                                 z3="0.000197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.053659"
                                 y3="-0.971819"
                                 z3="0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 13 F 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">307.2552031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H13F/c25-18-8-7-15-12-17-6-5-16-11-14-3-1-2-4-19(14)20-9-10-21(22(15)13-18)24(17)23(16)20/h1-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,21,19,17,16,20,24,13,12,15,14,18,11,10,7,6,22,9,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s4;s5;s8;s9;s4;s5s12;s6s10;s7s11;s6;s7s16;s8;s9;s10;s11;s1s18;s19;s20s22;s21s23;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.205914 0.000000 7.439026 1.442086 0.000000 4.942328 1.435399 2.497931 0.000000 7.633612 2.499069 1.435506 2.899950 0.000000 6.494313 1.457571 2.506747 2.503821 3.825400 0.000000 8.707868 2.506696 1.457478 3.824561 2.502743 2.884207 0.000000 3.719250 2.504633 3.828506 1.458023 4.357922 2.888383 5.011085 0.000000 9.039997 3.830913 2.506687 4.358886 1.458980 5.013167 2.888995 5.816810 0.000000 4.212485 2.876930 4.318857 2.505693 5.210231 2.473953 5.183825 1.449946 6.630877 0.000000 10.085507 4.320053 2.878126 5.209868 2.504711 5.184962 2.474844 6.629475 1.448593 7.196187 0.000000 5.247933 2.457238 2.835496 1.434672 2.468201 3.798188 4.292962 2.533896 3.809789 3.837546 4.972584 0.000000 6.615050 2.835806 2.456737 2.467130 1.435300 4.293362 3.797319 3.808073 2.535257 4.972479 3.837145 1.389743 0.000000 5.642103 2.470471 3.781666 2.864946 4.969272 1.400228 4.284436 2.489707 6.267173 1.429624 6.554375 4.298597 5.135813 0.000000 9.907488 3.781551 2.470401 4.968080 2.863244 4.284250 1.400043 6.264816 2.489110 6.553090 1.430332 5.135152 4.297498 5.684479 0.000000 7.924423 2.508835 2.877111 3.822288 4.312392 1.453057 2.465511 4.341345 5.182486 3.807889 4.940212 4.965708 5.154318 2.487127 3.742070 0.000000 8.879341 2.876990 2.508730 4.312194 3.821613 2.465347 1.453094 5.181015 4.342007 4.939165 3.808659 5.154276 4.965120 3.742204 2.486888 1.375391 0.000000 2.408319 3.829929 5.031314 2.534080 5.276103 4.316920 6.318764 1.429667 6.708442 2.472205 7.697073 2.997210 4.386869 3.780832 7.500586 5.769974 6.591274 0.000000 9.599633 5.038498 3.835242 5.283622 2.540232 6.324779 4.318219 6.715402 1.430619 7.704643 2.467706 4.396422 3.006774 7.507726 3.778565 6.594891 5.771300 7.393160 0.000000 3.685866 4.311658 5.753558 3.817354 6.615125 3.780900 6.581898 2.492487 8.047770 1.434729 8.630691 5.025322 6.264160 2.490275 7.962973 4.976962 6.213806 2.835262 9.082871 0.000000 11.446968 5.754222 4.312330 6.614437 3.816416 6.582259 3.780975 8.046011 2.491015 8.630146 1.434206 6.264246 5.025167 7.963527 2.490324 6.213876 4.976753 9.074777 2.827309 10.064557 0.000000 1.409189 4.940560 6.249626 3.790199 6.620483 5.113283 7.445981 2.436885 8.064971 2.803330 8.998160 4.386767 5.776039 4.232953 8.698328 6.532346 7.526065 1.390847 8.781470 2.408066 10.394638 0.000000 10.996020 6.281813 4.974837 6.645436 3.818914 7.480520 5.150991 8.088226 2.468723 9.026548 2.841214 5.795973 4.406481 8.731496 4.271546 7.563278 6.570413 8.792298 1.399984 10.422382 2.441627 10.180045 0.000000 2.422160 5.179802 6.596304 4.336850 7.235859 4.942713 7.602109 2.879390 8.694321 2.469296 9.452304 5.268343 6.620542 3.772350 8.943366 6.241809 7.407344 2.475235 9.576663 1.395638 10.880101 1.418960 10.957644 0.000000 11.858546 6.589299 5.173066 7.226085 4.326973 7.596049 4.937870 8.683603 2.868505 9.443845 2.463436 6.610629 5.258091 8.937091 3.769236 7.402734 6.237933 9.558126 2.454275 10.871967 1.396138 10.923899 1.428191 11.559340 0.000000 4.620265 3.454537 3.928988 2.194567 3.445339 4.691340 5.386464 2.772848 4.673224 4.210595 5.934643 1.093772 2.138989 4.960031 6.197676 5.951080 6.225362 2.671151 5.018545 5.178455 7.161201 4.015598 6.403956 5.125724 7.364915 0.000000 7.051526 3.929170 3.453742 3.444407 2.194336 5.386740 4.689966 4.671915 2.772860 5.934841 4.209115 2.139091 1.093633 6.198372 4.958253 6.225119 5.950047 5.008908 2.680562 7.161400 5.177450 6.389724 4.025766 7.375660 5.114078 2.431606 0.000000 6.242403 3.465581 4.664681 3.962030 5.941463 2.160910 4.916093 3.477420 7.171240 2.180962 7.308423 5.395636 6.205281 1.097091 6.295338 2.707609 4.077881 4.650944 8.464367 2.705216 8.680882 4.856786 9.639509 4.097283 9.740188 6.042911 7.276545 0.000000 10.855787 4.664803 3.465802 5.940700 3.960645 4.916033 2.161056 7.169293 3.476687 7.307359 2.181414 6.204979 5.394859 6.295484 1.097411 4.077777 2.707469 8.458144 4.647139 8.680643 2.704840 9.605317 4.894509 9.746112 4.096738 7.276228 6.041401 6.760204 0.000000 8.343241 3.491428 3.973161 4.693067 5.408545 2.193608 3.464732 4.960326 6.254438 4.132904 5.918818 5.934497 6.219323 2.705851 4.636218 1.096268 2.152104 6.358309 7.673650 5.069009 7.126522 6.934293 8.605687 6.423574 8.368726 6.870791 7.298024 2.462150 4.787175 0.000000 9.934939 3.973092 3.491322 5.408391 4.692053 3.464637 2.193593 6.253147 4.960346 5.917934 4.133297 6.219235 5.933767 4.636457 2.705477 2.152119 1.096322 7.670421 6.357714 7.126706 5.068310 8.568168 6.972559 8.372916 6.421018 7.298209 6.869511 4.787470 2.461664 2.493633 0.000000 2.603743 4.234607 5.220579 2.810675 5.163006 5.007287 6.611902 2.211047 6.520149 3.481161 7.658264 2.711017 4.041874 4.692085 7.665782 6.442070 7.098614 1.092518 7.005624 3.926396 8.972051 2.140352 8.399281 3.444182 9.299366 2.017734 4.449325 5.634001 8.686135 7.142740 8.193760 0.000000 9.050150 5.196895 4.211144 5.138588 2.786626 6.588231 4.985540 6.495733 2.192497 7.634530 3.466647 4.020043 2.688183 7.642270 4.674210 7.075482 6.419974 6.975019 1.094028 8.948823 3.921004 8.362601 2.150369 9.287591 3.436720 4.430152 1.998626 8.662236 5.618239 8.170602 7.121859 6.447807 0.000000 4.578158 4.931701 6.348095 4.686927 7.355018 4.102981 6.984846 3.478474 8.749620 2.183735 9.192511 5.982023 7.154017 2.705649 8.384329 5.065871 6.395341 3.930906 9.869419 1.095692 10.616378 3.409930 11.173535 2.160882 11.517881 6.219912 8.100753 2.456471 8.996093 4.918216 7.198263 5.022076 9.818225 0.000000 12.256056 6.346632 4.930449 7.352747 4.684900 6.982563 4.100606 8.746072 3.476782 9.189636 2.182510 7.153067 5.981159 8.382244 2.703373 6.392408 5.062677 9.860330 3.923810 10.614101 1.096556 11.142151 3.441954 11.523397 2.168600 8.099801 6.218800 8.993499 2.453022 7.194868 4.914259 9.840717 5.017554 11.076674 0.000000 11.518687 7.198183 5.951834 7.420515 4.702670 8.455872 6.222650 8.834267 3.457644 9.862765 3.936785 6.430552 5.055710 9.664904 5.367118 8.612517 7.651316 9.413899 2.164978 11.231277 3.431264 10.804294 1.095574 11.673734 2.189206 6.898428 4.467473 10.606258 5.972160 9.665996 8.067810 8.915721 2.469348 12.031497 4.345099 0.000000 2.640331 6.252144 7.676196 5.429974 8.329232 5.924753 8.647083 3.972232 9.787755 3.473508 10.538109 6.331833 7.694646 4.673399 10.001281 7.160498 8.377902 3.450928 10.661293 2.185933 11.967371 2.181645 12.044903 1.093493 12.652828 6.121999 8.421641 4.818109 10.779495 7.234982 9.308162 4.319197 10.351494 2.526391 12.598661 12.750090 0.000000 12.938629 7.666308 6.241488 8.321422 5.422371 8.634130 5.908891 9.778874 3.963847 10.527820 3.458198 7.691433 6.329453 9.989298 4.655511 8.361477 7.142396 10.647799 3.442602 11.957750 2.167469 12.015931 2.191071 12.654268 1.095399 8.420410 6.122936 10.765685 4.796719 9.290370 7.214177 10.370983 4.332402 12.589536 2.506349 2.518304 13.747743 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H13F</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="5.773171"
                                 y3="-2.417862"
                                 z3="-0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.38634"
                                 y3="0.663602"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.05078"
                                 y3="0.544029"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.214408"
                                 y3="-0.508862"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.675637"
                                 y3="-0.748345"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.999882"
                                 y3="1.985751"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.874384"
                                 y3="1.746493"
                                 z3="0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.666139"
                                 y3="-0.373559"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.13071"
                                 y3="-0.855032"
                                 z3="0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.248548"
                                 y3="0.954275"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.922874"
                                 y3="0.357774"
                                 z3="0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.563264"
                                 y3="-1.787258"
                                 z3="-0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.821734"
                                 y3="-1.902008"
                                 z3="0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.395328"
                                 y3="2.101376"
                                 z3="-0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.269589"
                                 y3="1.630201"
                                 z3="0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.145131"
                                 y3="3.160815"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.225516"
                                 y3="3.046667"
                                 z3="0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.546666"
                                 y3="-1.499889"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.821454"
                                 y3="-2.107847"
                                 z3="-0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.67577"
                                 y3="1.100848"
                                 z3="-0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.354261"
                                 y3="0.267902"
                                 z3="0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.922275"
                                 y3="-1.294568"
                                 z3="-0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.220056"
                                 y3="-2.170034"
                                 z3="-0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.522323"
                                 y3="-0.008726"
                                 z3="-0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.996848"
                                 y3="-0.971567"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.161701"
                                 y3="-2.702797"
                                 z3="-0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.261627"
                                 y3="-2.903271"
                                 z3="0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.852031"
                                 y3="3.098889"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.884936"
                                 y3="2.538858"
                                 z3="0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.624073"
                                 y3="4.146927"
                                 z3="0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.860964"
                                 y3="3.940046"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.171677"
                                 y3="-2.526037"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.255293"
                                 y3="-3.043987"
                                 z3="-0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.100961"
                                 y3="2.110677"
                                 z3="-0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.937902"
                                 y3="1.196232"
                                 z3="0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.722634"
                                 y3="-3.143532"
                                 z3="-0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.611724"
                                 y3="0.085771"
                                 z3="-0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.090727"
                                 y3="-1.029252"
                                 z3="0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 13 F 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">307.2552031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H13F/c25-18-8-7-15-12-17-6-5-16-11-14-3-1-2-4-19(14)20-9-10-21(22(15)13-18)24(17)23(16)20/h1-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,21,19,17,16,20,24,13,12,15,14,18,11,10,7,6,22,9,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:38FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s4;s5;s8;s9;s4;s5s12;s6s10;s7s11;s6;s7s16;s8;s9;s10;s11;s1s18;s19;s20s22;s21s23;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5521362 0.1237622 0.1011004</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15576 NPrTT= 81567 LenC2= 13187 LenP2D= 42630.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 1.06D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 263 263 263 264 264 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.68345424607</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.77475728444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091303038364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.90721746118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132460176745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.91809641017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010878948992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93214430999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014047899812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93470019858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002555888592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93497205215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000271853573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93500941403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037361876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93501606765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006653625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93521128122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195213570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93521131132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93521168220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000370882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93521185901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93521191429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93521191720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93521191741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93521191745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.93521191744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1020.93521192</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.015739002403e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.140808582232e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.221369671555e+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=741510949.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      251470 IEndB=      251470 NGot=  2818572288 MDV=  2087688168</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2087688168 LenY=  2087611551</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=  38226 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571628 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=741270944.</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= 38226 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 3.45D+03 5.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 7.25D+02 5.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 6.10D+00 2.73D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 3.05D-03 3.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 8.25D-07 5.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 8.93D-11 4.73D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.65D-14 9.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 584 with 117 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 324.17 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">589.278 21.235 288.676 -0.006 0.003 94.550</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1438.861 50.127 692.944 -0.016 0.009 147.391</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">PT3263.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 10:20:30 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-24.27490 -9.99364 -9.93434 -9.92812 -9.92797 -9.92685 -9.92653 -9.92553 -9.92537 -9.92505 -9.92390 -9.92355 -9.92325 -9.92308 -9.91999 -9.91468 -9.91407 -9.91401 -9.91389 -9.91346 -9.91326 -9.91282 -9.91221 -9.91179 -9.91175 -1.10331 -0.82378 -0.80478 -0.78399 -0.76376 -0.75208 -0.71962 -0.71612 -0.69425 -0.68513 -0.68096 -0.66011 -0.64229 -0.59448 -0.58586 -0.57905 -0.56501 -0.55473 -0.54435 -0.51964 -0.49659 -0.48225 -0.47973 -0.46916 -0.46225 -0.43960 -0.43475 -0.42892 -0.42314 -0.40683 -0.39924 -0.39477 -0.39215 -0.39084 -0.38553 -0.37815 -0.37017 -0.36766 -0.36049 -0.35459 -0.35230 -0.34752 -0.33945 -0.32683 -0.32630 -0.31436 -0.31043 -0.30912 -0.29549 -0.29154 -0.28396 -0.27240 -0.25488 -0.23981 -0.23639 -0.22693 -0.20511 -0.17722</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.10011 -0.08271 -0.05310 -0.04760 -0.04276 -0.01132 -0.00909 0.03507 0.04705 0.05106 0.08410 0.09004 0.09160 0.09723 0.10404 0.11036 0.11249 0.11839 0.12311 0.12772 0.13185 0.13884 0.14385 0.15699 0.16624 0.17032 0.17701 0.18077 0.19213 0.20117 0.20576 0.21266 0.21608 0.21717 0.22356 0.23335 0.23903 0.24015 0.24562 0.25248 0.25867 0.26002 0.27019 0.27322 0.27577 0.28081 0.28670 0.29061 0.29392 0.29416 0.30206 0.30769 0.31447 0.32222 0.32444 0.32901 0.33167 0.33334 0.33698 0.34454 0.34769 0.34796 0.35296 0.35322 0.35683 0.35769 0.36250 0.36705 0.37037 0.37698 0.38430 0.38731 0.39007 0.39491 0.39890 0.39983 0.40207 0.40435 0.41213 0.41690 0.42428 0.43209 0.43806 0.44004 0.44382 0.45387 0.46842 0.48212 0.48295 0.49026 0.49518 0.49621 0.50149 0.51205 0.52580 0.52700 0.53077 0.54149 0.55841 0.57122 0.58027 0.58958 0.59087 0.60253 0.60431 0.60886 0.61460 0.62559 0.63015 0.64173 0.66996 0.67510 0.67763 0.68342 0.68941 0.69959 0.72534 0.76086 0.76742 0.80933 0.81180 0.81480 0.81976 0.86326 0.87706 0.89279 0.89419 0.91309 0.93751 0.93932 0.94481 0.95447 0.96173 0.97179 0.97721 0.98707 0.99057 0.99307 1.00081 1.01731 1.01905 1.03113 1.07290 1.08983 1.11200 1.11403 1.13358 1.13789 1.16148 1.18096 1.19167 1.19492 1.21486 1.23451 1.24553 1.26164 1.27214 1.27591 1.30141 1.34220 1.36935 1.38968 1.41166 1.41573 1.44188 1.45358 1.54017 1.93656 22.21880 22.40428 22.44881 22.51067 22.52396 22.53844 22.55497 22.57162 22.61295 22.63182 22.63421 22.66035 22.67795 22.69470 22.71116 22.74335 22.76130 22.76342 22.76692 22.77021 22.78881 22.79409 22.80916 22.83513 52.99129</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">F C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.203926 0.018057 0.013427 0.327869 0.340535 0.525412 0.524364 0.197398 0.152206 0.475800 0.465534 -0.469492 -0.486999 -0.825965 -0.821947 -0.505559 -0.504338 -0.519113 -0.344228 -0.432496 -0.460323 0.318695 -0.261382 -0.401760 -0.250592 0.225540 0.225940 0.249903 0.246654 0.243558 0.243910 0.253220 0.224783 0.250754 0.246298 0.229126 0.258057 0.231078</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">F C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.203926 0.018057 0.013427 0.327869 0.340535 0.525412 0.524364 0.197398 0.152206 0.475800 0.465534 -0.243952 -0.261059 -0.576062 -0.575292 -0.262002 -0.260429 -0.265893 -0.119445 -0.181741 -0.214025 0.318695 -0.032256 -0.143702 -0.019513</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">-7.19067135e-01 6.23792285e-01 5.22047248e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.89277744e+02 2.12347524e+01 2.88676374e+02 -6.08440645e-03 3.30169000e-03 9.45504381e+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">-5.8343 -0.0011 -0.0006 0.0009 7.3344 8.2009 40.2969 57.4863 93.5226</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">40.2740 57.4814 93.5222 119.2137 130.3759 164.5466 195.3324 236.1866 241.1431 267.6236 274.8846 323.3261 342.3864 351.3072 388.5215 416.0334 427.0264 443.3112 470.7645 481.9697 492.1109 509.8556 523.8854 533.3757 544.2778 553.3037 557.3613 591.8048 596.4177 634.1522 648.9433 679.6484 690.3161 693.0205 758.5785 761.3105 777.2635 781.2731 790.0207 806.8200 827.8692 835.7375 847.3965 852.3450 858.2848 872.6256 876.3991 885.3165 921.8956 938.4966 941.7648 959.4018 964.1920 974.8509 989.0802 992.9945 1027.1564 1036.8824 1044.2700 1099.8054 1121.5452 1139.9314 1153.5482 1168.6797 1179.5300 1192.6130 1211.7048 1218.3498 1257.4709 1261.4681 1282.9104 1291.4908 1296.2883 1323.4464 1332.1813 1390.0663 1401.6747 1407.1139 1411.5300 1417.4994 1426.2245 1429.9750 1447.8456 1468.9480 1477.8228 1486.4982 1514.9271 1536.4740 1576.3421 1578.5976 1597.1490 1609.3530 1619.2371 1629.8739 1637.0509 3118.5716 3119.9356 3121.2384 3122.7504 3133.0138 3136.8335 3141.1171 3144.8291 3151.0970 3162.8225 3167.7935 3175.6614 3178.2985</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">5.9813 5.4411 4.2766 4.9244 7.5005 4.0883 5.4696 6.5296 4.7783 4.6208 7.8967 4.3390 6.8684 4.4495 6.9559 3.5932 6.0209 3.2159 3.0769 5.4946 6.3873 6.5157 3.4646 3.0062 6.1429 6.8747 3.0613 6.3597 3.9978 6.3224 6.8085 6.8620 3.4172 3.4907 1.3199 2.3065 2.0454 6.4962 5.4967 1.3645 1.5296 4.7135 5.7881 1.6636 1.9004 1.7470 1.9483 5.5129 1.9659 5.5649 2.0210 1.4155 1.5344 1.4351 1.4001 1.4641 3.4842 3.9481 2.5814 2.1440 2.7013 1.5462 1.5154 1.8023 1.1663 1.2777 1.3687 1.3909 1.9507 1.9455 1.7442 2.7442 2.0998 2.7602 2.9468 2.6969 7.0855 3.4259 3.4835 3.5468 3.1810 5.1240 4.1211 4.3902 3.1302 3.7244 5.2352 4.1067 5.9877 8.6293 6.7519 6.4003 6.4870 6.8346 7.1538 1.0887 1.0896 1.0894 1.0866 1.0882 1.0896 1.0876 1.0986 1.0934 1.0988 1.0963 1.0914 1.0960</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0057 0.0106 0.0220 0.0412 0.0751 0.0652 0.1230 0.2146 0.1637 0.1950 0.3516 0.2673 0.4744 0.3235 0.6186 0.3664 0.6469 0.3724 0.4018 0.7520 0.9114 0.9979 0.5602 0.5039 1.0722 1.2400 0.5603 1.3123 0.8379 1.4980 1.6893 1.8676 0.9594 0.9878 0.4475 0.7877 0.7281 2.3362 2.0213 0.5233 0.6177 1.9397 2.4489 0.7121 0.8248 0.7838 0.8817 2.5458 0.9844 2.8878 1.0561 0.7677 0.8405 0.8035 0.8070 0.8506 2.1658 2.5009 1.6585 1.5280 2.0020 1.1838 1.1881 1.4503 0.9561 1.0707 1.1840 1.2165 1.8174 1.8241 1.6913 2.6968 2.0789 2.8484 3.0813 3.0703 8.2019 3.9966 4.0892 4.1989 3.8124 6.1733 5.0898 5.5814 4.0278 4.8488 7.0789 5.7121 8.7662 12.6698 10.1477 9.7668 10.0210 10.6973 11.2956 6.2385 6.2492 6.2533 6.2433 6.2936 6.3171 6.3226 6.4017 6.3964 6.4759 6.4817 6.4847 6.5228</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.0956 0.6633 0.0482 0.0000 0.1794 3.5021 2.8478 0.2639 2.0095 0.0188 0.2103 0.0003 4.6381 0.0210 2.7537 0.2978 2.6526 8.3725 0.0011 0.3689 7.9676 3.7633 1.4656 7.4532 4.0858 0.5484 5.1822 8.8719 0.4946 3.7468 0.0112 1.1569 0.1687 8.1464 52.1272 29.5418 44.3976 25.4345 3.4356 8.7395 4.1416 0.2714 0.9020 24.5698 0.1007 5.1020 22.5507 1.7270 30.9045 31.6170 41.2718 3.2951 27.9361 2.0699 0.2048 1.4549 3.6864 1.8124 4.1486 2.2573 15.4468 2.1013 19.5883 79.8234 5.0807 2.7557 9.6598 0.7192 27.4918 1.7858 0.7012 4.3770 1.0280 3.2206 0.3977 0.1033 2.3625 0.9121 3.0097 1.6227 1.3248 13.1777 13.1612 3.6820 32.9616 64.9908 1.4544 5.0626 23.1604 2.3259 3.7078 19.3951 28.6797 6.9979 19.1907 0.8501 7.3182 5.3883 6.1324 5.8164 10.0639 6.6091 37.8855 20.5909 21.0318 41.1349 11.2387 10.9240</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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