<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE4165</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">f_biphenylene_h2</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Mar-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=toluene,pcm)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(regular,orbitals=20)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">optcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scfcyc=300</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.85306"
                        y3="0.60239"
                        z3="-0.02359"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.9350"
                        y3="2.01038"
                        z3="0.02225"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.58282"
                        y3="2.08992"
                        z3="0.03084"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.63734"
                        y3="0.67837"
                        z3="-0.02749"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.72022"
                        y3="2.84628"
                        z3="0.06103"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.79954"
                        y3="-0.02731"
                        z3="-0.06614"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.94125"
                        y3="2.12307"
                        z3="0.03152"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.72071"
                        y3="3.92857"
                        z3="0.10282"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.98913"
                        y3="0.74174"
                        z3="-0.02756"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.87483"
                        y3="2.6739"
                        z3="0.05439"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.95407"
                        y3="0.24727"
                        z3="-0.04856"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.14651"
                        y3="2.64502"
                        z3="0.02138"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.26437"
                        y3="3.72166"
                        z3="0.04971"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.27631"
                        y3="1.79041"
                        z3="-0.02703"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.26496"
                        y3="2.23634"
                        z3="-0.03392"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.16863"
                        y3="0.40831"
                        z3="-0.06913"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.91309"
                        y3="-0.25816"
                        z3="-0.06536"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.07895"
                        y3="-0.18102"
                        z3="-0.10847"/>
                  <atom elementType="B"
                        id="a19"
                        x3="1.69932"
                        y3="-1.8310"
                        z3="-0.05349"/>
                  <atom elementType="N"
                        id="a20"
                        x3="-1.7562"
                        y3="-1.46939"
                        z3="-0.12328"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.99102"
                        y3="-2.08889"
                        z3="1.18941"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.01799"
                        y3="-1.91855"
                        z3="1.53313"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.80968"
                        y3="-3.16202"
                        z3="1.10968"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.29085"
                        y3="-1.66918"
                        z3="1.91089"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.59931"
                        y3="-2.04651"
                        z3="-1.17479"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.37206"
                        y3="-3.11112"
                        z3="-1.25769"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.66692"
                        y3="-1.93125"
                        z3="-0.95877"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.37002"
                        y3="-1.56112"
                        z3="-2.12402"/>
                  <atom elementType="F"
                        id="a29"
                        x3="1.58961"
                        y3="-2.29683"
                        z3="1.32585"/>
                  <atom elementType="F"
                        id="a30"
                        x3="2.83646"
                        y3="-2.48157"
                        z3="-0.69789"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.81587"
                        y3="-1.70314"
                        z3="-0.37055"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.7100"
                        y3="-2.09791"
                        z3="-0.63865"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
               </bondArray>
               <formula concise="C14H14BF2N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.96430639999994</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=1/C14H14BF2N/c1-18(2)12-8-4-6-10-9-5-3-7-11(15(16)17)13(9)14(10)12/h3-8,15,18H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,18.4/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHFFHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s20;s19;/rC:.8531,.6024,-.0236;.935,2.0104,.0222;-.5828,2.0899,.0308;-.6373,.6784,-.0275;-1.7202,2.8463,.061;-1.7995,-.0273,-.0661;-2.9413,2.1231,.0315;-1.7207,3.9286,.1028;-2.9891,.7417,-.0276;-3.8748,2.6739,.0544;-3.9541,.2473,-.0486;2.1465,2.645,.0214;2.2644,3.7217,.0497;3.2763,1.7904,-.027;4.265,2.2363,-.0339;3.1686,.4083,-.0691;1.9131,-.2582,-.0654;4.0789,-.181,-.1085;1.6993,-1.831,-.0535;-1.7562,-1.4694,-.1233;-1.991,-2.0889,1.1894;-3.018,-1.9185,1.5331;-1.8097,-3.162,1.1097;-1.2909,-1.6692,1.9109;-2.5993,-2.0465,-1.1748;-2.3721,-3.1111,-1.2577;-3.6669,-1.9312,-.9588;-2.37,-1.5611,-2.124;1.5896,-2.2968,1.3258;2.8365,-2.4816,-.6979;-.8159,-1.7031,-.3705;.71,-2.0979,-.6387;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/ccc/products/gaussian-16-C.02/system/default/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=f_biphenylene_h2.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=128</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=f_biphenylene_h2.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</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=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=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">6/19=2,28=1,96=20/1</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">f_biphenylene_h2</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 32 21 25 31 22 23 24 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4111 1.4923 1.366 1.5199 1.3677 1.4138 1.3663 1.3602 1.4194 1.0831 1.4171 1.4439 1.3834 1.0842 1.0845 1.0834 1.4174 1.0846 1.3869 1.4215 1.0851 1.5873 1.46 1.46 1.18 1.4704 1.4662 1.0 1.0963 1.0913 1.0895 1.0917 1.0953 1.0905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 29 29 30 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 32 30 32 32 21 25 31 25 31 31 22 23 24 23 24 24 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">90.4171 125.7688 143.8032 89.6801 120.9581 149.3517 89.1993 149.3651 121.4347 90.6994 145.7895 123.5106 115.6965 123.6707 120.6327 115.7816 119.5797 124.6329 122.6419 118.7782 118.5798 120.9306 119.9325 119.1364 123.8801 115.2338 120.8853 118.6132 122.6818 118.7048 122.3931 118.5006 119.1061 112.9629 121.2975 125.7007 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 112.3756 113.8448 105.7518 112.4945 105.8092 105.7469 111.3484 108.8172 109.0418 109.3524 109.5454 108.6896 108.5782 112.1873 109.1573 108.6915 108.9159 109.2553</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 25 25 25 31 31 31 6 6 6 21 21 21 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 31 21 25 31 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 32 29 30 32 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">0.4706 -178.7036 179.5157 0.3415 -0.506 179.1841 -179.1939 0.4961 -0.455 177.3999 177.9279 -4.2173 -0.4968 179.9255 178.114 -1.4637 179.6366 -0.0471 1.2566 -178.4271 0.4698 -179.3212 -179.7824 0.4266 179.5706 -0.3105 0.0655 -179.8156 179.6089 0.4462 -0.7628 -179.9255 -0.164 179.9449 179.7209 -0.1701 0.6454 -179.6166 179.7604 -0.5015 100.1517 -130.4793 -14.8237 -78.932 50.437 166.0926 -0.2009 -179.9411 179.6903 -0.0498 179.7712 -0.0704 0.0772 -179.7644 -0.0746 179.7893 -179.916 -0.0521 0.3179 -177.4248 -179.5452 2.7121 -85.7749 154.2251 34.2251 91.7927 -28.2073 -148.2073 67.1605 -172.2377 -53.8299 -62.9041 57.6977 176.1055 -177.8989 -57.297 61.1107 170.226 -69.628 51.6177 -60.465 59.681 -179.0732 54.5675 174.7135 -64.0407</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 22 out of a maximum of 192</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="90">0.00183 0.00298 0.00607 0.00655 0.01221 0.01318 0.01447 0.01580 0.01825 0.01904 0.01958 0.01993 0.02059 0.02078 0.02094 0.02105 0.02231 0.02269 0.02327 0.02457 0.03969 0.04620 0.06078 0.06197 0.06277 0.06317 0.06403 0.07211 0.08684 0.10693 0.14631 0.15541 0.15729 0.15986 0.15999 0.16002 0.16009 0.16014 0.16048 0.16058 0.16132 0.16293 0.16730 0.17743 0.18647 0.19557 0.21836 0.22122 0.22346 0.22897 0.23628 0.23886 0.24497 0.24930 0.25150 0.26229 0.28172 0.28568 0.30784 0.31585 0.33640 0.34122 0.34319 0.34634 0.34676 0.34755 0.34919 0.35075 0.35387 0.35446 0.35489 0.35525 0.35584 0.35625 0.36675 0.37397 0.38255 0.38994 0.40510 0.40720 0.41381 0.42970 0.44918 0.46351 0.47317 0.48001 0.49966 0.50547 0.51751 1.28146</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.49333618e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">2.66954 2.83405 2.59255 2.85636 2.58494 2.68205 2.57778 2.56596 2.68503 2.04653 2.67453 2.77363 2.60591 2.04787 2.04834 2.04728 2.67358 2.05042 2.62376 2.68524 2.05129 3.05036 2.85921 2.66946 2.31530 2.81185 2.81567 1.99088 2.05750 2.05740 2.05586 2.05797 2.05869 2.05631 1.56978 2.19561 2.51769 1.57613 2.12162 2.58538 1.55713 2.59520 2.13082 1.58010 2.58658 2.11650 2.02760 2.15233 2.10325 2.06021 2.08989 2.13289 2.13462 2.07771 2.07085 2.09652 2.10402 2.08265 2.16345 2.00289 2.11684 2.07131 2.13813 2.07374 2.15428 2.06601 2.06288 1.95376 2.15474 2.17340 1.87109 1.95798 1.96543 1.85954 1.85077 1.95056 1.98021 1.95503 1.85080 1.95725 1.84871 1.86096 1.91584 1.88788 1.89262 1.91947 1.92660 1.92083 1.89383 1.90444 1.88975 1.92945 1.91981 1.92576 -0.00681 -3.13992 3.12206 -0.01106 0.00725 -3.13991 -3.11667 0.01935 0.01419 -3.07503 3.13399 0.04477 0.00719 -3.12341 3.13511 0.00450 3.14075 -0.00054 0.01522 -3.12608 -0.00678 3.13825 3.12808 -0.01009 3.12786 -0.01171 -0.00077 -3.14033 -3.11900 0.00255 0.01608 3.13763 0.00495 -3.13804 -3.13861 0.00159 -0.01183 3.13038 -3.13286 0.00935 2.26124 -1.78415 0.23933 -0.90125 1.33654 -2.92317 0.00129 -3.14092 -3.13892 0.00206 -3.13519 0.00701 0.00669 -3.13429 -0.00310 -3.14010 3.13910 0.00210 -0.00717 3.08139 3.12984 -0.06479 -0.61612 -2.65165 1.41287 2.58445 0.54891 -1.66975 1.19906 -2.98969 -0.90696 -1.03758 1.05685 3.13958 -3.06098 -0.96654 1.11619 3.05990 -1.11988 0.97664 -0.97339 1.13002 -3.05665 1.04259 -3.13719 -1.04067</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="180">0.00005 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00004 0.00000 -0.00003 0.00003 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00006 0.00007 -0.00009 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00012 0.00007 -0.00009 0.00007 0.00002 0.00005 -0.00004 0.00002 0.00000 -0.00002 -0.00003 0.00007 -0.00001 -0.00000 -0.00001 0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00005 -0.00012 -0.00004 0.00003 -0.00024 0.00016 -0.00012 0.00003 0.00027 -0.00012 0.00012 0.00003 0.00015 -0.00011 0.00001 -0.00004 -0.00000 0.00013 0.00016 -0.00003 0.00014 -0.00011 0.00007 -0.00016 -0.00018 -0.00002 -0.00004 0.00024 0.00030 -0.00009 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00006 -0.00001 0.00000 -0.00008 -0.00017 -0.00021 -0.00011 -0.00010 -0.00015 -0.00005 -0.00002 0.00006 -0.00003 0.00005 -0.00001 0.00004 0.00002 0.00007 -0.00004 -0.00006 0.00001 -0.00001 0.00000 -0.00024 0.00003 -0.00022 -0.00038 -0.00043 -0.00048 -0.00011 -0.00016 -0.00021 0.00001 0.00006 0.00007 0.00004 0.00008 0.00010 -0.00002 0.00002 0.00004 -0.00016 -0.00017 -0.00014 -0.00022 -0.00023 -0.00020 -0.00022 -0.00023 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">-0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00004 0.00006 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00004 -0.00003 0.00006 -0.00001 0.00003 -0.00009 0.00001 0.00001 -0.00000 -0.00002 0.00005 -0.00005 -0.00006 -0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00000 -0.00001 -0.00002 0.00004 0.00003 0.00005 -0.00001 -0.00001 -0.00007 -0.00001 0.00010 -0.00005 0.00007 -0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00002 -0.00006 -0.00005 -0.00010 -0.00007 0.00003 0.00006 0.00006 0.00005 0.00005 0.00003 -0.00002 -0.00004 -0.00005 -0.00007 -0.00004 0.00007 -0.00002 0.00009 -0.00003 -0.00005 -0.00010 -0.00005 -0.00007 -0.00012 0.00003 -0.00009 0.00004 -0.00007 0.00006 0.00004 0.00003 0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00005 0.00001 -0.00008 -0.00002 -0.00001 -0.00001 0.00008 -0.00008 -0.00008 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">0.00003 -0.00002 -0.00003 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00003 0.00000 -0.00002 0.00003 -0.00000 0.00001 0.00002 0.00001 -0.00001 0.00008 0.00003 -0.00003 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00002 -0.00001 0.00004 -0.00004 0.00001 -0.00002 -0.00000 -0.00008 0.00004 -0.00003 0.00006 0.00005 -0.00004 -0.00003 0.00003 0.00000 -0.00004 0.00002 0.00003 -0.00007 -0.00000 -0.00002 0.00005 0.00001 0.00003 -0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00003 -0.00002 0.00009 -0.00015 -0.00004 0.00002 -0.00027 0.00020 -0.00009 0.00008 0.00026 -0.00013 0.00004 0.00002 0.00025 -0.00015 0.00008 -0.00005 -0.00005 0.00015 0.00016 -0.00002 0.00016 -0.00016 0.00002 -0.00026 -0.00025 0.00002 0.00003 0.00030 0.00034 -0.00004 0.00001 -0.00003 -0.00003 -0.00004 -0.00004 0.00002 0.00006 -0.00002 0.00002 -0.00020 -0.00026 -0.00021 -0.00016 -0.00022 -0.00017 0.00001 -0.00003 0.00001 -0.00002 0.00005 0.00008 0.00005 0.00009 -0.00003 -0.00002 0.00000 0.00001 -0.00005 -0.00023 -0.00006 -0.00023 -0.00039 -0.00044 -0.00039 -0.00019 -0.00024 -0.00020 0.00002 0.00004 0.00007 0.00005 0.00006 0.00009 0.00002 0.00004 0.00007 -0.00015 -0.00017 -0.00015 -0.00021 -0.00023 -0.00020 -0.00018 -0.00020 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">2.66958 2.83403 2.59252 2.85638 2.58492 2.68203 2.57780 2.56596 2.68501 2.04653 2.67451 2.77365 2.60593 2.04787 2.04834 2.04728 2.67361 2.05043 2.62374 2.68527 2.05128 3.05037 2.85923 2.66947 2.31530 2.81192 2.81570 1.99085 2.05750 2.05739 2.05585 2.05797 2.05868 2.05631 1.56978 2.19561 2.51769 1.57611 2.12161 2.58540 1.55714 2.59520 2.13081 1.58011 2.58657 2.11650 2.02761 2.15232 2.10326 2.06023 2.08987 2.13290 2.13462 2.07771 2.07085 2.09650 2.10403 2.08265 2.16347 2.00290 2.11682 2.07130 2.13812 2.07376 2.15428 2.06605 2.06285 1.95376 2.15472 2.17340 1.87101 1.95802 1.96540 1.85960 1.85081 1.95052 1.98018 1.95505 1.85080 1.95721 1.84874 1.86099 1.91576 1.88787 1.89260 1.91952 1.92661 1.92086 1.89381 1.90443 1.88975 1.92945 1.91982 1.92578 -0.00683 -3.13984 3.12191 -0.01110 0.00727 -3.14018 -3.11648 0.01926 0.01427 -3.07477 3.13386 0.04482 0.00721 -3.12316 3.13495 0.00458 3.14070 -0.00058 0.01537 -3.12592 -0.00680 3.13841 3.12791 -0.01007 3.12760 -0.01196 -0.00075 -3.14030 -3.11870 0.00290 0.01605 3.13764 0.00492 -3.13807 -3.13865 0.00155 -0.01181 3.13044 -3.13288 0.00937 2.26104 -1.78441 0.23911 -0.90141 1.33632 -2.92334 0.00130 -3.14094 -3.13891 0.00204 -3.13515 0.00709 0.00674 -3.13420 -0.00314 -3.14013 3.13911 0.00211 -0.00722 3.08116 3.12978 -0.06503 -0.61651 -2.65209 1.41247 2.58426 0.54868 -1.66995 1.19908 -2.98965 -0.90689 -1.03754 1.05692 3.13968 -3.06096 -0.96650 1.11625 3.05974 -1.12005 0.97649 -0.97360 1.12980 -3.05685 1.04240 -3.13739 -1.04085</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000021 0.000005 0.001563 0.000208</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.196937e-08</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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 32 21 25 31 22 23 24 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4127 1.4997 1.3719 1.5115 1.3679 1.4193 1.3641 1.3578 1.4209 1.083 1.4153 1.4677 1.379 1.0837 1.0839 1.0834 1.4148 1.085 1.3884 1.421 1.0855 1.6142 1.513 1.4126 1.2252 1.488 1.49 1.0535 1.0888 1.0887 1.0879 1.089 1.0894 1.0882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 29 29 30 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 32 30 32 32 21 25 31 25 31 31 22 23 24 23 24 24 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">89.9416 125.7989 144.2531 90.3056 121.5599 148.1312 89.2172 148.6939 122.0868 90.5329 148.2002 121.2664 116.1731 123.3193 120.5075 118.0416 119.7421 122.2058 122.3047 119.0442 118.6511 120.1216 120.5512 119.3271 123.9566 114.7572 121.2862 118.6776 122.5057 118.8167 123.4314 118.3736 118.1945 111.942 123.4573 124.5269 107.2053 112.1839 112.6108 106.544 106.0412 111.7588 113.458 112.0148 106.0429 112.142 105.9235 106.6251 109.7695 108.1673 108.4393 109.9773 110.3861 110.0554 108.5082 109.1165 108.2747 110.5492 109.9971 110.3378</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 25 25 25 31 31 31 6 6 6 21 21 21 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 31 21 25 31 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 32 29 30 32 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-0.39 -179.9044 178.8808 -0.6335 0.4154 -179.9035 -178.5723 1.1088 0.8128 -176.1865 179.5646 2.5654 0.4122 -178.9581 179.6284 0.2581 179.9519 -0.0308 0.8718 -179.1109 -0.3883 179.8083 179.2256 -0.5779 179.213 -0.6709 -0.0438 -179.9278 -178.7056 0.1463 0.9213 179.7732 0.2836 -179.7962 -179.829 0.0912 -0.6776 179.3578 -179.4995 0.536 129.5596 -102.2245 13.7124 -51.638 76.5779 -167.4852 0.0737 -179.9613 -179.8468 0.1182 -179.6334 0.4018 0.3834 -179.5814 -0.1778 -179.9147 179.8574 0.1205 -0.4108 176.5504 179.3265 -3.7123 -35.301 -151.9284 80.9512 148.0779 31.4505 -95.6699 68.7011 -171.2964 -51.9648 -59.4492 60.5533 179.8849 -175.3813 -55.3788 63.9528 175.3191 -64.1643 55.9572 -55.7711 64.7455 -175.133 59.7358 -179.7476</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">9</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">9</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </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="C"
                                 id="a1"
                                 x3="0.853061"
                                 y3="0.602394"
                                 z3="-0.023591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.934996"
                                 y3="2.010378"
                                 z3="0.022253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.582821"
                                 y3="2.08992"
                                 z3="0.030843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.637341"
                                 y3="0.678365"
                                 z3="-0.027491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.720217"
                                 y3="2.846282"
                                 z3="0.061032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.799539"
                                 y3="-0.027309"
                                 z3="-0.066144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.941253"
                                 y3="2.123074"
                                 z3="0.031515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.720709"
                                 y3="3.92857"
                                 z3="0.102816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.989129"
                                 y3="0.741741"
                                 z3="-0.027556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.874833"
                                 y3="2.673904"
                                 z3="0.054385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.954067"
                                 y3="0.247273"
                                 z3="-0.048559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.146511"
                                 y3="2.645015"
                                 z3="0.021376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.264369"
                                 y3="3.721657"
                                 z3="0.04971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.276309"
                                 y3="1.790414"
                                 z3="-0.027027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.264963"
                                 y3="2.236342"
                                 z3="-0.033915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.168628"
                                 y3="0.408314"
                                 z3="-0.069127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.913093"
                                 y3="-0.258156"
                                 z3="-0.065359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.078946"
                                 y3="-0.181016"
                                 z3="-0.108468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a19"
                                 x3="1.699316"
                                 y3="-1.830996"
                                 z3="-0.053486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="-1.756198"
                                 y3="-1.469387"
                                 z3="-0.123277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.991017"
                                 y3="-2.088889"
                                 z3="1.189412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.01799"
                                 y3="-1.918545"
                                 z3="1.53313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.80968"
                                 y3="-3.162018"
                                 z3="1.109678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.290847"
                                 y3="-1.669175"
                                 z3="1.910888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.599313"
                                 y3="-2.046505"
                                 z3="-1.174794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.372064"
                                 y3="-3.111116"
                                 z3="-1.257685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.666918"
                                 y3="-1.931245"
                                 z3="-0.958774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.370016"
                                 y3="-1.561121"
                                 z3="-2.124022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a29"
                                 x3="1.589613"
                                 y3="-2.296828"
                                 z3="1.325849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a30"
                                 x3="2.83646"
                                 y3="-2.481574"
                                 z3="-0.697887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.815869"
                                 y3="-1.703136"
                                 z3="-0.370547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.710001"
                                 y3="-2.097909"
                                 z3="-0.638648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H14BF2N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.96430639999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H14BF2N/c1-18(2)12-8-4-6-10-9-5-3-7-11(15(16)17)13(9)14(10)12/h3-8,15,18H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,18.4/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHFFHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s20;s19;/rC:.8531,.6024,-.0236;.935,2.0104,.0223;-.5828,2.0899,.0308;-.6373,.6784,-.0275;-1.7202,2.8463,.061;-1.7995,-.0273,-.0661;-2.9413,2.1231,.0315;-1.7207,3.9286,.1028;-2.9891,.7417,-.0276;-3.8748,2.6739,.0544;-3.9541,.2473,-.0486;2.1465,2.645,.0214;2.2644,3.7217,.0497;3.2763,1.7904,-.027;4.265,2.2363,-.0339;3.1686,.4083,-.0691;1.9131,-.2582,-.0654;4.0789,-.181,-.1085;1.6993,-1.831,-.0535;-1.7562,-1.4694,-.1233;-1.991,-2.0889,1.1894;-3.018,-1.9185,1.5331;-1.8097,-3.162,1.1097;-1.2908,-1.6692,1.9109;-2.5993,-2.0465,-1.1748;-2.3721,-3.1111,-1.2577;-3.6669,-1.9312,-.9588;-2.37,-1.5611,-2.124;1.5896,-2.2968,1.3258;2.8365,-2.4816,-.6979;-.8159,-1.7031,-.3705;.71,-2.0979,-.6386;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 1.411111 0.000000 2.068201 1.519924 0.000000 1.492342 2.061305 1.413811 0.000000 3.415253 2.783953 1.366259 2.424937 0.000000 2.726651 3.411402 2.443863 1.360211 2.877497 0.000000 4.088071 3.877898 2.358665 2.720051 1.419447 2.436636 0.000000 4.207579 3.276999 2.163470 3.428483 1.083094 3.960270 2.180511 0.000000 3.844718 4.124400 2.758861 2.352642 2.459081 1.417057 1.383424 3.432458 0.000000 5.162385 4.855487 3.343491 3.803976 2.161511 3.408508 1.084209 2.493348 2.127073 0.000000 4.820292 5.197739 3.842779 3.344691 3.428840 2.172026 2.133268 4.308451 1.084456 2.430106 0.000000 2.418126 1.367674 2.785224 3.408802 3.872166 4.766580 5.114476 4.075480 5.477193 6.021504 6.555235 0.000000 3.424466 2.167132 3.281678 4.205652 4.079624 5.530237 5.445576 3.990799 6.040291 6.227970 7.123900 1.083444 0.000000 2.698802 2.352139 3.871167 4.068576 5.107630 5.391649 6.226730 5.436797 6.352592 7.205971 7.393246 1.417438 2.181653 0.000000 3.782984 3.338097 4.850427 5.143920 6.016928 6.473279 7.207403 6.221784 7.406465 8.152027 8.456303 2.158219 2.493096 1.084590 0.000000 2.324132 2.750286 4.112318 3.815765 5.464562 4.987230 6.346745 6.027220 6.166918 7.399898 7.124545 2.460842 3.436575 1.386928 2.131872 0.000000 1.366001 2.471962 3.428163 2.717208 4.780633 3.719802 5.407801 5.546303 5.003299 6.489330 5.888914 2.913831 3.996942 2.460989 3.428528 1.421466 0.000000 3.320733 3.834543 5.187353 4.794628 6.543971 5.880646 7.389968 7.111212 7.128514 8.452200 8.044645 3.426020 4.306805 2.130116 2.425650 1.085144 2.167655 0.000000 2.576515 3.917407 4.537493 3.428926 5.795106 3.936424 6.097276 6.700269 5.348006 7.167768 6.023285 4.498918 5.582284 3.949964 4.808967 2.678364 1.587346 2.896221 0.000000 3.333234 4.401417 3.750898 2.423604 4.319753 1.443860 3.786039 5.402806 2.533450 4.656934 2.789827 5.672774 6.568243 5.996807 7.070700 5.270921 3.864470 5.975703 3.475084 0.000000 4.099166 5.169894 4.559358 3.312248 5.069762 2.421404 4.470381 6.120749 3.238781 5.246070 3.292991 6.394786 7.291754 6.653829 7.703339 5.868720 4.490892 6.493760 3.902546 1.470400 0.000000 4.874787 5.774538 4.924907 3.853176 5.153141 2.760267 4.312241 6.157718 3.084428 4.900148 2.840554 7.055746 7.868655 7.470520 8.529954 6.801157 5.443128 7.488682 4.977750 2.130152 1.096281 0.000000 4.748188 5.955621 5.500175 4.173257 6.099781 3.347994 5.511360 7.162271 4.233643 6.279848 4.190844 7.110378 8.068853 7.189295 8.206789 6.238622 4.865405 6.711644 3.929074 2.094764 1.091259 1.784811 0.000000 3.674041 4.696853 4.262237 3.113732 4.898538 2.619761 4.542800 5.898191 3.529057 5.383858 3.821642 5.830774 6.720462 6.048403 7.064159 5.303144 4.020169 5.926811 3.581344 2.096257 1.089461 1.785472 1.771921 0.000000 4.501202 5.512038 4.757080 3.548317 5.122445 2.438421 4.354020 6.172986 3.040136 5.041834 2.892262 6.779678 7.643723 7.110714 8.170843 6.365358 4.979041 7.015429 4.447695 1.466150 2.441575 2.743085 2.662086 3.372817 0.000000 5.070954 6.229333 5.649112 4.345435 6.136327 3.355208 5.420586 7.199473 4.091270 6.119338 3.904292 7.428766 8.360178 7.579158 8.610636 6.670707 5.284278 7.177863 4.434517 2.088408 2.679259 3.102917 2.433778 3.645282 1.091746 0.000000 5.265368 6.138112 5.163406 4.105568 5.258746 2.812270 4.236126 6.265152 2.910570 4.719864 2.378421 7.463163 8.255453 7.932673 9.007712 7.279402 5.893551 7.986534 5.442983 2.135935 2.729139 2.575045 3.040169 3.734883 1.095322 1.777102 0.000000 4.413710 5.318384 4.600827 3.523195 4.962046 2.629237 4.306500 5.959624 3.175160 4.994534 3.176012 6.534013 7.355976 6.892834 7.925416 6.227186 4.927559 6.896105 4.573775 2.094796 3.376540 3.731271 3.651529 4.178131 1.090508 1.775677 1.782344 0.000000 3.281613 4.547517 5.063602 3.955076 6.245504 4.309839 6.460618 7.156090 5.659460 7.495663 6.252506 5.141362 6.189183 4.623934 5.436551 3.428854 2.489234 3.568012 1.460000 3.738860 3.589257 4.627750 3.514324 3.005540 4.884975 4.799229 5.743193 5.302974 0.000000 3.728190 4.930699 5.755092 4.743620 7.051617 5.283465 7.424067 7.905622 6.691531 8.496253 7.347073 5.222574 6.274254 4.346654 4.973953 2.976092 2.489234 2.680252 1.460000 4.737848 5.198137 6.290391 5.031591 4.949784 5.473970 5.276212 6.531833 5.476174 2.384170 0.000000 2.867259 4.124319 3.821348 2.412697 4.658466 1.966892 4.395315 5.723541 3.289092 5.356893 3.708916 5.275956 6.252428 5.391550 6.437986 4.519435 3.102957 5.132713 2.538313 1.000000 1.990791 2.918857 2.303706 2.330601 1.986300 2.278413 2.920022 2.347385 3.002761 3.748683 0.000000 2.773156 4.167185 4.433680 3.145877 5.553426 3.303473 5.621163 6.540380 4.703255 6.653660 5.253724 4.999452 6.062775 4.698837 5.638190 3.556733 2.271735 3.912206 1.180000 2.596687 3.261500 4.318184 3.246192 3.269150 3.352858 3.302866 4.391774 3.461356 2.161604 2.161604 1.598751 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5358267 0.3949995 0.2476621</array>
                  </module>
               </module>
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                                 y3="-2.517298"
                                 z3="0.16376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.771147"
                                 y3="-1.792406"
                                 z3="0.279482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.549494"
                                 y3="-2.220728"
                                 z3="-1.457867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H14BF2N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.96430639999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H14BF2N/c1-18(2)12-8-4-6-10-9-5-3-7-11(15(16)17)13(9)14(10)12/h3-8,15,18H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,18.4/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHFFHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s20;s19;/rC:.8949,.5922,-.0737;.9458,2.0036,-.0448;-.5585,2.0632,.0905;-.597,.6446,.0706;-1.6902,2.8174,.1962;-1.7713,-.03,.1683;-2.9144,2.1016,.2846;-1.6841,3.9002,.2121;-2.9649,.7236,.2712;-3.8426,2.6548,.3668;-3.9258,.2269,.3408;2.1309,2.6794,-.1443;2.215,3.7594,-.1273;3.2737,1.8555,-.2748;4.2484,2.3257,-.3525;3.1945,.4698,-.308;1.9714,-.2471,-.2113;4.1147,-.0972,-.4089;1.8399,-1.8518,-.3262;-1.7727,-1.4974,.1391;-2.5396,-2.1114,1.2567;-3.6023,-1.9129,1.1268;-2.3574,-3.1847,1.244;-2.1858,-1.6839,2.1924;-2.1917,-2.0292,-1.1882;-2.0926,-3.1136,-1.1731;-3.2255,-1.7423,-1.3774;-1.5368,-1.6063,-1.9474;.6866,-2.2708,.559;2.9855,-2.5173,.1638;-.7711,-1.7924,.2795;1.5495,-2.2207,-1.4579;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 1.412660 0.000000 2.074387 1.511522 0.000000 1.499715 2.059231 1.419278 0.000000 3.421550 2.769265 1.364104 2.435568 0.000000 2.748510 3.400565 2.420446 1.357846 2.848669 0.000000 4.113020 3.875446 2.364198 2.745709 1.420857 2.421473 0.000000 4.204309 3.252652 2.157914 3.435285 1.082978 3.931432 2.180363 0.000000 3.877399 4.127012 2.760133 2.377751 2.452483 1.415299 1.378988 3.425663 0.000000 5.185726 4.849950 3.348382 3.829175 2.165241 3.396676 1.083685 2.496786 2.123446 0.000000 4.852261 5.199854 3.843697 3.365838 3.424891 2.176595 2.130903 4.305292 1.083934 2.429502 0.000000 2.426830 1.367894 2.769060 3.410013 3.838739 4.760920 5.096361 4.021444 5.474099 5.995371 6.552466 0.000000 3.431753 2.168030 3.258281 4.200974 4.030162 5.507943 5.406298 3.916355 6.017165 6.177206 7.099812 1.083375 0.000000 2.700962 2.343862 3.855090 4.070313 5.078069 5.404031 6.218127 5.384928 6.363913 7.189652 7.407041 1.414799 2.183420 0.000000 3.785418 3.332533 4.834404 5.146182 5.984155 6.485240 7.194576 6.163859 7.415424 8.129578 8.467859 2.156920 2.498244 1.085038 0.000000 2.314778 2.734699 4.096659 3.814335 5.442960 5.013603 6.350767 5.986624 6.191804 7.399329 7.153961 2.457769 3.437142 1.388434 2.134797 0.000000 1.371920 2.478926 3.439277 2.733321 4.792098 3.768206 5.443595 5.544568 5.053939 6.523590 5.941959 2.931599 4.014740 2.474026 3.438606 1.420966 0.000000 3.309764 3.819360 5.172495 4.793687 6.523583 5.914597 7.397467 7.070427 7.159362 8.455318 8.081851 3.422702 4.308323 2.130373 2.427286 1.085493 2.157533 0.000000 2.632405 3.967671 4.610052 3.511037 5.876666 4.074830 6.213261 6.767111 5.484092 7.285558 6.165135 4.544173 5.627208 3.975231 4.822164 2.687905 1.614183 2.873997 0.000000 3.395281 4.436413 3.762316 2.444470 4.315997 1.467744 3.778526 5.398895 2.524200 4.645104 2.765797 5.724096 6.603576 6.072894 7.149335 5.361288 3.962949 6.076375 3.659657 0.000000 4.568901 5.547557 4.765728 3.574364 5.112638 2.471249 4.339858 6.161376 3.031332 5.020568 2.868416 6.835837 7.680346 7.202517 8.267722 6.480022 5.097055 7.149138 4.663996 1.487965 0.000000 5.285927 6.115315 5.113545 4.085137 5.186336 2.795814 4.159175 6.189411 2.844187 4.636759 2.302444 7.454865 8.221214 7.965195 9.043683 7.343841 5.969213 8.075017 5.633110 2.120241 1.088784 0.000000 5.155428 6.284182 5.666323 4.374868 6.129286 3.384206 5.401406 7.191262 4.073067 6.088909 3.861917 7.514024 8.426606 7.708428 8.749340 6.825510 5.430128 7.358814 4.675421 2.099897 1.088727 1.783466 0.000000 4.450450 5.330124 4.594257 3.528239 4.948976 2.646576 4.301216 5.946081 3.177102 4.990212 3.179187 6.567586 7.374126 6.958515 7.997095 6.311747 5.012460 6.998579 4.751611 2.102766 1.087912 1.787241 1.783602 0.000000 4.200092 5.235948 4.588099 3.358145 5.065359 2.452314 4.444648 6.113697 3.210260 5.204178 3.230337 6.476612 7.352039 6.767263 7.819171 6.002586 4.632724 6.641542 4.126517 1.489986 2.470895 2.713445 2.697852 3.398247 0.000000 4.885374 6.057348 5.545279 4.231797 6.100331 3.378090 5.477081 7.161025 4.191788 6.221595 4.100168 7.242704 8.178500 7.368637 8.394603 6.445399 5.065470 6.943580 4.215950 2.106236 2.666089 3.001728 2.432613 3.657798 1.089030 0.000000 4.911868 5.762554 4.873334 3.834434 5.061999 2.726833 4.199297 6.061387 2.977622 4.770446 2.705586 7.054304 7.837697 7.509901 8.570786 6.874077 5.532016 7.584301 5.174428 2.114247 2.746809 2.538176 3.115437 3.718593 1.089411 1.790443 0.000000 3.775872 4.776489 4.309946 3.165795 4.918091 2.648774 4.541774 5.916707 3.519956 5.369247 3.782025 5.922110 6.795553 6.158141 7.174533 5.420646 4.143622 6.048446 3.753758 2.102605 3.395120 3.716326 3.653757 4.191115 1.088153 1.783413 1.787430 0.000000 2.939463 4.324656 4.533596 3.222689 5.627678 3.348956 5.670986 6.619867 4.731050 6.694181 5.249818 5.204397 6.258648 4.941162 5.886074 3.814719 2.517874 4.172872 1.513028 2.612068 3.304642 4.341069 3.251221 3.356081 3.375769 3.381524 4.396972 3.415757 0.000000 3.754457 4.964123 5.791899 4.779156 7.093811 5.367903 7.493801 7.936783 6.776608 8.568221 7.438308 5.275526 6.330525 4.404216 5.031540 3.031292 2.514561 2.731234 1.412619 4.866397 5.646797 6.685177 5.491748 5.617174 5.373042 5.284926 6.446095 5.073316 2.345627 0.000000 2.930282 4.178862 3.866091 2.452122 4.701255 2.029499 4.444816 5.765778 3.338084 5.405440 3.746090 5.347801 6.317038 5.474967 6.523397 4.603147 3.185999 5.217137 2.681012 1.053530 2.045514 2.957657 2.320568 2.381676 2.056262 2.366849 2.961665 2.362195 1.559509 3.827713 0.000000 3.202621 4.495124 5.019258 3.892749 6.214018 4.297864 6.453240 7.121190 5.660255 7.494947 6.261388 5.106385 6.162405 4.581298 5.401515 3.356647 2.372223 3.491383 1.225205 3.756415 4.909325 5.772002 4.846995 5.250264 3.755774 3.760784 4.799543 3.184733 2.194284 2.186274 2.930395 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5446448 0.4085877 0.2473926</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">6 6 6 6 6 6 6 1 6 1 1 6 1 6 1 6 6 1 5 7 6 1 1 1 6 1 1 1 9 9 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004235317 0.003402054 -0.001113902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002549772 -0.000734546 -0.000111952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000567622 0.004046576 -0.000002667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003676097 -0.008742882 -0.000085717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001531155 -0.001316863 -0.000154942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002065731 0.030489315 0.000703841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000298716 -0.002783144 0.000154991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000076444 -0.000233582 0.000021771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004236602 -0.004193647 -0.000015363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004607 -0.000911591 -0.000008854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000626698 0.000783329 0.000032465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000071221 0.001739864 0.000116655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000069408 0.000128160 0.000039101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000456120 0.000682284 -0.000178063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000110017 0.000679620 0.000052726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003063029 0.003013072 0.000692307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003831130 0.006295686 0.002250910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001092761 -0.000923024 -0.000134500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034477175 -0.005702857 0.012554054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027291796 0.003722114 0.006573331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003516346 -0.010386944 0.019238510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003517327 0.001978730 -0.005006632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000039629 0.001133171 -0.000867119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000384037 0.000615319 -0.001921320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011788877 -0.009808299 -0.016403140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000097702 0.001396100 0.001059025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005559080 0.002033580 0.002806071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000501737 0.000508930 0.001761361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001160568 0.000252255 -0.009878094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012962107 0.001653907 0.007539716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033113383 -0.007392528 -0.006303368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023532109 -0.011424160 -0.013411201</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034477175</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008457608</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-821.194013293</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT119036.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-03-16T19:37:18.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">C C C C C C C H C H H C H C H C C H B N C H H H C H H H F F H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.330921 -0.053445 0.020531 0.062619 -0.403345 -0.263447 -0.141535 0.217030 -0.481108 0.251886 0.188376 -0.506133 0.207205 -0.240324 0.226123 0.136128 -0.474245 0.238440 0.178601 0.324230 -0.480375 0.236815 0.240088 0.253644 -0.389767 0.221780 0.215824 0.261823 -0.266985 -0.290175 0.167841 0.010979</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  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>
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                           <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">11  H  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>
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                           <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">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  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>
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                           <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">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  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">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  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">19  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  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>
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                           <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">23  H  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">24  H  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">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</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">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <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">27  H  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>
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                           <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">28  H  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>
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                           <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">29  F  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  F  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</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">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">32  H  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>
                        </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="494">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="494">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8   H  1S|2S|3S|4S|5PX|5PY|5PZ|9   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10  H  1S|2S|3S|4S|5PX|5PY|5PZ|11  H  1S|2S|3S|4S|5PX|5PY|5PZ|12  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13  H  1S|2S|3S|4S|5PX|5PY|5PZ|14  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15  H  1S|2S|3S|4S|5PX|5PY|5PZ|16  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18  H  1S|2S|3S|4S|5PX|5PY|5PZ|19  B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20  N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22  H  1S|2S|3S|4S|5PX|5PY|5PZ|23  H  1S|2S|3S|4S|5PX|5PY|5PZ|24  H  1S|2S|3S|4S|5PX|5PY|5PZ|25  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26  H  1S|2S|3S|4S|5PX|5PY|5PZ|27  H  1S|2S|3S|4S|5PX|5PY|5PZ|28  H  1S|2S|3S|4S|5PX|5PY|5PZ|29  F  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30  F  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31  H  1S|2S|3S|4S|5PX|5PY|5PZ|32  H  1S|2S|3S|4S|5PX|5PY|5PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="494">1.10445 0.88454 0.21612 0.23933 0.17919 0.76124 0.49915 0.53106 0.45814 0.44004 0.17176 0.13279 0.36283 -0.40350 -0.20134 -0.03295 0.01870 0.00509 0.01040 0.01068 0.03539 0.01889 1.10446 0.88455 0.22177 0.23710 0.17410 0.76261 0.50707 0.53458 0.44801 0.43474 0.08918 0.16101 0.35862 -0.16639 -0.01133 0.34337 -0.03141 0.00501 0.01236 0.01070 0.03174 0.01964 1.10452 0.88451 0.22744 0.23497 0.16643 0.76759 0.51975 0.53004 0.43112 0.43187 0.14329 0.13746 0.33977 0.13393 -0.05205 0.04062 -0.01708 0.00503 0.01432 0.00948 0.03166 0.02011 1.10446 0.88445 0.23261 0.23794 0.16549 0.76688 0.52540 0.53569 0.42947 0.41717 0.08655 0.18634 0.32330 0.00311 -0.18020 -0.07922 -0.03001 0.00532 0.01657 0.00967 0.02684 0.02086 1.10440 0.88469 0.23261 0.23454 0.17150 0.75204 0.53140 0.52372 0.44014 0.50158 0.16228 0.23932 0.36224 0.04143 -0.00157 0.11344 0.04488 0.00391 0.01020 0.00456 0.02253 0.01720 1.10441 0.88464 0.24781 0.18637 0.20039 0.74630 0.55049 0.45735 0.49797 0.44944 0.23963 -0.01473 0.40585 0.08026 0.03320 0.17686 -0.03311 0.00606 0.01323 0.00934 0.03434 0.02478 1.10444 0.88474 0.23061 0.23534 0.16814 0.75619 0.52556 0.52711 0.43118 0.44496 0.23353 0.18230 0.35949 0.08807 0.03766 -0.08975 0.00125 0.00382 0.00576 0.00995 0.01754 0.02097 0.27074 0.49396 0.02283 -0.02633 0.00415 0.01507 0.00579 1.10437 0.88472 0.22603 0.23730 0.17679 0.75054 0.51454 0.53005 0.44800 0.46196 0.21104 0.17598 0.38169 0.25209 0.09407 -0.04527 0.03752 0.00402 0.00591 0.01013 0.01430 0.02189 0.27192 0.49088 0.01437 -0.05139 0.01185 0.00686 0.00596 0.27138 0.49093 0.04233 -0.01332 0.01290 0.00634 0.00640 1.10440 0.88470 0.23389 0.23296 0.17165 0.75225 0.53309 0.52074 0.43996 0.49630 0.16763 0.24859 0.36381 0.10330 0.03459 0.14575 0.04375 0.00397 0.01098 0.00440 0.02264 0.01722 0.27129 0.49568 0.03055 -0.02884 0.00435 0.01474 0.00596 1.10445 0.88473 0.22833 0.23760 0.16748 0.75653 0.52032 0.53154 0.42878 0.44272 0.22598 0.17262 0.37088 0.12608 0.03222 -0.03882 0.01076 0.00381 0.00498 0.00984 0.01781 0.02116 0.27257 0.49378 0.02655 -0.04404 0.01247 0.00598 0.00591 1.10447 0.88471 0.23149 0.23496 0.16497 0.75731 0.52723 0.52892 0.42321 0.47509 0.26102 0.17170 0.36444 -0.19416 -0.00360 0.03527 0.01597 0.00372 0.00522 0.00856 0.01909 0.02189 1.10454 0.88460 0.22445 0.25355 0.14917 0.76434 0.52123 0.57356 0.39111 0.55158 0.15038 0.21161 0.32793 0.00842 -0.11442 0.34799 0.00248 0.00378 0.00939 0.00835 0.01607 0.01989 0.27257 0.48702 0.02804 -0.05790 0.01137 0.00725 0.00564 1.13254 0.85497 0.11645 0.17030 0.15898 0.61416 0.25599 0.38577 0.35737 0.12164 0.09391 0.09575 0.12038 0.17132 0.00254 0.04071 0.02424 0.04258 0.05077 0.02567 0.06034 0.04606 1.09540 0.89591 0.28367 0.25268 0.25021 0.85506 0.64567 0.59891 0.59546 0.70035 0.46205 0.36719 0.37151 -0.34914 0.03552 -0.04593 -0.06848 0.00918 0.00578 0.00894 0.00888 0.00492 1.10437 0.88483 0.21619 0.22311 0.19807 0.73962 0.51590 0.52942 0.48272 0.52916 0.27982 0.32134 0.22510 0.09673 -0.02201 0.01921 -0.03989 0.01349 0.01199 0.01022 0.01467 0.00583 0.27196 0.47224 0.02748 0.00469 0.01317 0.00491 0.00375 0.27062 0.46939 0.00623 0.00663 0.00455 0.01351 0.00365 0.27010 0.46972 -0.01190 -0.00244 0.00504 0.00566 0.01095 1.10439 0.88481 0.22819 0.22586 0.18226 0.74283 0.53747 0.53434 0.45460 0.51436 0.33081 0.32111 0.17615 0.11118 -0.00363 0.03487 -0.03360 0.01581 0.01229 0.01021 0.01323 0.00482 0.27064 0.47119 0.01305 -0.00457 0.00481 0.01384 0.00312 0.27138 0.47217 0.00777 -0.00248 0.01280 0.00512 0.00368 0.26998 0.46723 -0.00455 0.01694 0.00783 0.00573 0.00824 1.07783 0.91683 0.37480 0.40977 0.39630 1.06860 0.75654 0.80645 0.78779 0.91789 0.59750 0.65674 0.62641 -0.15595 0.00223 0.04414 0.00679 0.00031 0.00063 0.00025 0.00028 0.00033 1.07784 0.91685 0.37477 0.40144 0.40466 1.07129 0.76224 0.79871 0.80391 0.89024 0.53652 0.60723 0.61806 -0.10405 0.03108 0.04227 0.03493 0.00039 0.00068 0.00027 0.00067 0.00093 0.24027 0.34997 -0.08337 -0.12219 0.03750 0.00936 0.00709 0.26582 0.55349 0.25589 -0.07421 0.00109 0.00207 0.00774</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="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">C C C C C C C H C H H C H C H C C H B N C H H H C H H H F F H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.557981 -0.131498 -0.104763 0.311325 -0.397041 -0.300880 -0.178874 0.213789 -0.497700 0.249555 0.183043 -0.536572 0.206275 -0.259793 0.226770 -0.041485 -0.409995 0.246004 0.057562 0.016254 -0.359894 0.201800 0.225414 0.252880 -0.402369 0.227931 0.229552 0.228614 -0.292453 -0.270903 0.561368 -0.011898</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">60 61 62 63 64 65 66 67 68 69</array>
                        <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                        <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.381290 -0.369606 -0.338298 -0.318140 -0.283623 -0.000749 0.013326 0.030452 0.043036 0.049702</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.084629 1.205041 1.779647 1.208366 1.248286 1.241440 1.292227 0.165863 0.122178 0.146456</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.179801716873D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-12.1302 2.3126 0.0218</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.3487</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.4740 -100.7393 -107.1344</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">26.0722 -2.7048 0.7682</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3086 0.0433 -6.3519 26.0722 -2.7048 0.7682</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-80.8772 10.5957 -0.9133 -69.7283 12.3966 -0.8043 -14.8203 -28.6953 -1.1240 1.3547</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2922.0788 -2135.7832 -308.0447 124.8954 63.1931 101.9546 13.3155 124.7347 -2.8518 -875.4974 -599.7869 -450.3435 2.2324 20.4950 9.1337</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">-821.1940133</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.823E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.4E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.6902853,0.0321628,-4.7224481,19.3840617,-2.0109735,0.5711157</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H14B1F2N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-4.7723938 0.9098375 0.0085834</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.89487455"
                        y3="0.59216527"
                        z3="-0.07371274">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002914 -0.000015533 -0.000004147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007760 0.000012844 -0.000002402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002474 -0.000005047 0.000006902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007723 -0.000001102 0.000016564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010198 -0.000000866 -0.000007866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007615 0.000010788 -0.000005538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005989 0.000007715 -0.000006483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001345 0.000000630 -0.000002002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001361 -0.000008444 -0.000010796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000296 0.000001131 -0.000006143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000164 0.000002531 -0.000004806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011406 -0.000000881 0.000004297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002435 -0.000000886 0.000002057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006222 -0.000011059 0.000004298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000676 -0.000000181 0.000007477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000009716 0.000012272 0.000001209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000017609 0.000001870 0.000016475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001848 -0.000004512 0.000009864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006071 -0.000000094 -0.000011832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011833 0.000007352 -0.000009004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000017685 -0.000015989 0.000020154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002049 0.000005061 -0.000009564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000568 0.000003931 -0.000003222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004406 0.000002635 -0.000005402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007447 -0.000002753 -0.000010263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001369 0.000000780 -0.000001281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003773 -0.000001483 -0.000003789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002464 -0.000000433 -0.000001856</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004634 -0.000005579 0.000003508</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000007204 -0.000001331 0.000003607</array>
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                        id="a2"
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                        y3="2.00361131"
                        z3="-0.04483387"/>
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                        id="a3"
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                        y3="2.0632015"
                        z3="0.09050291"/>
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                        id="a4"
                        x3="-0.59695989"
                        y3="0.6445858"
                        z3="0.07059952"/>
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                        x3="-1.69018583"
                        y3="2.81739074"
                        z3="0.1961731"/>
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                        id="a6"
                        x3="-1.77133433"
                        y3="-0.02998573"
                        z3="0.16828955"/>
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                        x3="-2.91436216"
                        y3="2.10156185"
                        z3="0.28457623"/>
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                        y3="3.9002344"
                        z3="0.21214489"/>
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                        y3="2.65479125"
                        z3="0.36675677"/>
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                        x3="-3.92582798"
                        y3="0.22685583"
                        z3="0.34078847"/>
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                        x3="2.130938"
                        y3="2.67943"
                        z3="-0.14426828"/>
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                        x3="2.21495886"
                        y3="3.75940891"
                        z3="-0.12732407"/>
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                        x3="3.27366111"
                        y3="1.85554138"
                        z3="-0.27483771"/>
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                        id="a15"
                        x3="4.24844353"
                        y3="2.32572511"
                        z3="-0.35251692"/>
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                        x3="3.19451333"
                        y3="0.46976076"
                        z3="-0.30797118"/>
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                        x3="1.9714196"
                        y3="-0.24705887"
                        z3="-0.2112519"/>
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                        x3="4.11465193"
                        y3="-0.09721561"
                        z3="-0.40886072"/>
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                        x3="1.83987822"
                        y3="-1.85176099"
                        z3="-0.32620185"/>
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                        x3="-1.77274784"
                        y3="-1.49743863"
                        z3="0.13907328"/>
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                        id="a21"
                        x3="-2.53961672"
                        y3="-2.11139135"
                        z3="1.2566659"/>
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                        id="a22"
                        x3="-3.6022586"
                        y3="-1.91292829"
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                        id="a23"
                        x3="-2.35741301"
                        y3="-3.18468962"
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                        id="a24"
                        x3="-2.18581146"
                        y3="-1.68391168"
                        z3="2.19241959"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.19169113"
                        y3="-2.02923466"
                        z3="-1.1882312"/>
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                        id="a26"
                        x3="-2.0926349"
                        y3="-3.11364473"
                        z3="-1.17309232"/>
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                        id="a27"
                        x3="-3.22546426"
                        y3="-1.74228079"
                        z3="-1.37740526"/>
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                        id="a28"
                        x3="-1.53682388"
                        y3="-1.60630992"
                        z3="-1.94741565"/>
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                        id="a29"
                        x3="0.68660617"
                        y3="-2.27082798"
                        z3="0.55901061"/>
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                        id="a30"
                        x3="2.98551794"
                        y3="-2.51729808"
                        z3="0.16375972"/>
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                        id="a31"
                        x3="-0.77114673"
                        y3="-1.79240621"
                        z3="0.27948174"/>
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                        id="a32"
                        x3="1.54949363"
                        y3="-2.22072836"
                        z3="-1.45786718"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.96430639999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H14BF2N/c1-18(2)12-8-4-6-10-9-5-3-7-11(15(16)17)13(9)14(10)12/h3-8,15,18H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,18.4/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHFFHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s20;s19;/rC:.8949,.5922,-.0737;.9458,2.0036,-.0448;-.5585,2.0632,.0905;-.597,.6446,.0706;-1.6902,2.8174,.1962;-1.7713,-.03,.1683;-2.9144,2.1016,.2846;-1.6841,3.9002,.2121;-2.9649,.7236,.2712;-3.8426,2.6548,.3668;-3.9258,.2269,.3408;2.1309,2.6794,-.1443;2.215,3.7594,-.1273;3.2737,1.8555,-.2748;4.2484,2.3257,-.3525;3.1945,.4698,-.308;1.9714,-.2471,-.2113;4.1147,-.0972,-.4089;1.8399,-1.8518,-.3262;-1.7727,-1.4974,.1391;-2.5396,-2.1114,1.2567;-3.6023,-1.9129,1.1268;-2.3574,-3.1847,1.244;-2.1858,-1.6839,2.1924;-2.1917,-2.0292,-1.1882;-2.0926,-3.1136,-1.1731;-3.2255,-1.7423,-1.3774;-1.5368,-1.6063,-1.9474;.6866,-2.2708,.559;2.9855,-2.5173,.1638;-.7711,-1.7924,.2795;1.5495,-2.2207,-1.4579;</scalar>
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         </module>
      </module>
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE4165</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">f_biphenylene_h2</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/GenECP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="0.894875"
                        y3="0.592165"
                        z3="-0.073713">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.945816"
                        y3="2.003611"
                        z3="-0.044834">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.558456"
                        y3="2.063202"
                        z3="0.090503">
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                     </property>
                  </atom>
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                        id="a4"
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                        z3="0.0706">
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                  </atom>
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                        id="a5"
                        x3="-1.690186"
                        y3="2.817391"
                        z3="0.196173">
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                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.771334"
                        y3="-0.029986"
                        z3="0.16829">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.914362"
                        y3="2.101562"
                        z3="0.284576">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.684114"
                        y3="3.900234"
                        z3="0.212145">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.964916"
                        y3="0.723566"
                        z3="0.271215">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.842564"
                        y3="2.654791"
                        z3="0.366757">
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                        <scalar dataType="xsd:integer">0</scalar>
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                        id="a11"
                        x3="-3.925828"
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                        z3="0.340788">
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                        id="a12"
                        x3="2.130938"
                        y3="2.67943"
                        z3="-0.144268">
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                  </atom>
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                        id="a13"
                        x3="2.214959"
                        y3="3.759409"
                        z3="-0.127324">
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                     </property>
                  </atom>
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                        id="a14"
                        x3="3.273661"
                        y3="1.855541"
                        z3="-0.274838">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a15"
                        x3="4.248444"
                        y3="2.325725"
                        z3="-0.352517">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a16"
                        x3="3.194513"
                        y3="0.469761"
                        z3="-0.307971">
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                     </property>
                  </atom>
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                        id="a17"
                        x3="1.97142"
                        y3="-0.247059"
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                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="4.114652"
                        y3="-0.097216"
                        z3="-0.408861">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a19"
                        x3="1.839878"
                        y3="-1.851761"
                        z3="-0.326202">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
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                        id="a20"
                        x3="-1.772748"
                        y3="-1.497439"
                        z3="0.139073">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.539617"
                        y3="-2.111391"
                        z3="1.256666">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.602259"
                        y3="-1.912928"
                        z3="1.12684">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.357413"
                        y3="-3.18469"
                        z3="1.244024">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.185811"
                        y3="-1.683912"
                        z3="2.19242">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.191691"
                        y3="-2.029235"
                        z3="-1.188231">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.092635"
                        y3="-3.113645"
                        z3="-1.173092">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
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                        id="a27"
                        x3="-3.225464"
                        y3="-1.742281"
                        z3="-1.377405">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.536824"
                        y3="-1.60631"
                        z3="-1.947416">
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                     </property>
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                        id="a29"
                        x3="0.686606"
                        y3="-2.270828"
                        z3="0.559011">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a30"
                        x3="2.985518"
                        y3="-2.517298"
                        z3="0.16376">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.771147"
                        y3="-1.792406"
                        z3="0.279482">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="1.549494"
                        y3="-2.220728"
                        z3="-1.457867">
                     <property dictRef="g:atomicType">
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                  </atom>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
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                  <bond atomRefs2="a7 a10" order="S"/>
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                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
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                  <bond atomRefs2="a14 a16" order="S"/>
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               </bondArray>
               <formula concise="C14H14BF2N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.96430639999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H14BF2N/c1-18(2)12-8-4-6-10-9-5-3-7-11(15(16)17)13(9)14(10)12/h3-8,15,18H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,18.4/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHFFHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s20;s19;/rC:.8949,.5922,-.0737;.9458,2.0036,-.0448;-.5585,2.0632,.0905;-.597,.6446,.0706;-1.6902,2.8174,.1962;-1.7713,-.03,.1683;-2.9144,2.1016,.2846;-1.6841,3.9002,.2121;-2.9649,.7236,.2712;-3.8426,2.6548,.3668;-3.9258,.2269,.3408;2.1309,2.6794,-.1443;2.215,3.7594,-.1273;3.2737,1.8555,-.2748;4.2484,2.3257,-.3525;3.1945,.4698,-.308;1.9714,-.2471,-.2113;4.1147,-.0972,-.4089;1.8399,-1.8518,-.3262;-1.7727,-1.4974,.1391;-2.5396,-2.1114,1.2567;-3.6023,-1.9129,1.1268;-2.3574,-3.1847,1.244;-2.1858,-1.6839,2.1924;-2.1917,-2.0292,-1.1882;-2.0926,-3.1136,-1.1731;-3.2255,-1.7423,-1.3774;-1.5368,-1.6063,-1.9474;.6866,-2.2708,.559;2.9855,-2.5173,.1638;-.7711,-1.7924,.2795;1.5495,-2.2207,-1.4579;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">f_biphenylene_h2</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 32 21 25 31 22 23 24 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4127 1.4997 1.3719 1.5115 1.3679 1.4193 1.3641 1.3578 1.4209 1.083 1.4153 1.4677 1.379 1.0837 1.0839 1.0834 1.4148 1.085 1.3884 1.421 1.0855 1.6142 1.513 1.4126 1.2252 1.488 1.49 1.0535 1.0888 1.0887 1.0879 1.089 1.0894 1.0882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 29 29 30 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 32 30 32 32 21 25 31 25 31 31 22 23 24 23 24 24 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">89.9416 125.7989 144.2531 90.3056 121.5599 148.1312 89.2172 148.6939 122.0868 90.5329 148.2002 121.2664 116.1731 123.3193 120.5075 118.0416 119.7421 122.2058 122.3047 119.0442 118.6511 120.1216 120.5512 119.3271 123.9566 114.7572 121.2862 118.6776 122.5057 118.8167 123.4314 118.3736 118.1945 111.942 123.4573 124.5269 107.2053 112.1839 112.6108 106.544 106.0412 111.7588 113.458 112.0148 106.0429 112.142 105.9235 106.6251 109.7695 108.1673 108.4393 109.9773 110.3861 110.0554 108.5082 109.1165 108.2747 110.5492 109.9971 110.3378</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 25 25 25 31 31 31 6 6 6 21 21 21 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 31 21 25 31 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 32 29 30 32 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">-0.39 -179.9044 178.8808 -0.6335 0.4154 -179.9035 -178.5723 1.1088 0.8128 -176.1865 179.5646 2.5654 0.4122 -178.9581 179.6284 0.2581 179.9519 -0.0308 0.8718 -179.1109 -0.3883 179.8083 179.2256 -0.5779 179.213 -0.6709 -0.0438 -179.9278 -178.7056 0.1463 0.9213 179.7732 0.2836 -179.7962 -179.829 0.0912 -0.6776 179.3578 -179.4995 0.536 129.5596 -102.2245 13.7124 -51.638 76.5779 -167.4852 0.0737 -179.9613 -179.8468 0.1182 -179.6334 0.4018 0.3834 -179.5814 -0.1778 -179.9147 179.8574 0.1205 -0.4108 176.5504 179.3265 -3.7123 -35.301 -151.9284 80.9512 148.0779 31.4505 -95.6699 68.7011 -171.2964 -51.9648 -59.4492 60.5533 179.8849 -175.3813 -55.3788 63.9528 175.3191 -64.1643 55.9572 -55.7711 64.7455 -175.133 59.7358 -179.7476 -59.6262</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="90">0.00191 0.00221 0.00337 0.00417 0.00456 0.00645 0.00863 0.01235 0.01466 0.01672 0.01808 0.01911 0.02018 0.02092 0.02410 0.02454 0.02694 0.02826 0.02971 0.03290 0.03745 0.03869 0.04688 0.04797 0.04818 0.04848 0.05599 0.05740 0.07417 0.10568 0.10695 0.10878 0.11433 0.11805 0.11926 0.12239 0.12351 0.13168 0.13317 0.13760 0.14244 0.14577 0.14980 0.15970 0.17122 0.17386 0.17520 0.17972 0.18145 0.18739 0.19018 0.19311 0.19357 0.19778 0.20393 0.21197 0.22420 0.23784 0.24745 0.26483 0.28290 0.30185 0.30624 0.31200 0.31766 0.32590 0.33376 0.34486 0.34992 0.35094 0.35147 0.35300 0.35564 0.35652 0.35809 0.35853 0.36135 0.36327 0.36413 0.36496 0.37169 0.38999 0.40738 0.45463 0.47083 0.48356 0.51504 0.51894 0.53140 1.34676</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 75.03 degrees.</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">0.00026529 0.00000007</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000004 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">2.66954 2.83405 2.59255 2.85636 2.58494 2.68205 2.57778 2.56596 2.68503 2.04653 2.67453 2.77363 2.60591 2.04787 2.04834 2.04728 2.67358 2.05042 2.62376 2.68524 2.05129 3.05036 2.85921 2.66946 2.31530 2.81185 2.81567 1.99088 2.05750 2.05740 2.05586 2.05797 2.05869 2.05631 1.56978 2.19561 2.51769 1.57613 2.12162 2.58538 1.55713 2.59520 2.13082 1.58010 2.58658 2.11650 2.02760 2.15233 2.10325 2.06021 2.08989 2.13289 2.13462 2.07771 2.07085 2.09652 2.10402 2.08265 2.16345 2.00289 2.11684 2.07131 2.13813 2.07374 2.15428 2.06601 2.06288 1.95376 2.15474 2.17340 1.87109 1.95798 1.96543 1.85954 1.85077 1.95056 1.98021 1.95503 1.85080 1.95725 1.84871 1.86096 1.91584 1.88788 1.89262 1.91947 1.92660 1.92083 1.89383 1.90444 1.88975 1.92945 1.91981 1.92576 -0.00681 -3.13992 3.12206 -0.01106 0.00725 -3.13991 -3.11667 0.01935 0.01419 -3.07503 3.13399 0.04477 0.00719 -3.12341 3.13511 0.00450 3.14075 -0.00054 0.01522 -3.12608 -0.00678 3.13825 3.12808 -0.01009 3.12786 -0.01171 -0.00077 -3.14033 -3.11900 0.00255 0.01608 3.13763 0.00495 -3.13804 -3.13861 0.00159 -0.01183 3.13038 -3.13286 0.00935 2.26124 -1.78415 0.23933 -0.90125 1.33654 -2.92317 0.00129 -3.14092 -3.13892 0.00206 -3.13519 0.00701 0.00669 -3.13429 -0.00310 -3.14010 3.13910 0.00210 -0.00717 3.08139 3.12984 -0.06479 -0.61612 -2.65165 1.41287 2.58445 0.54891 -1.66975 1.19906 -2.98969 -0.90696 -1.03758 1.05685 3.13958 -3.06098 -0.96654 1.11619 3.05990 -1.11988 0.97664 -0.97339 1.13002 -3.05665 1.04259 -3.13719 -1.04067</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000</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">0.000021 0.000005 0.001550 0.000265</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.825181e-08</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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 32 21 25 31 22 23 24 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4127 1.4997 1.3719 1.5115 1.3679 1.4193 1.3641 1.3578 1.4209 1.083 1.4153 1.4677 1.379 1.0837 1.0839 1.0834 1.4148 1.085 1.3884 1.421 1.0855 1.6142 1.513 1.4126 1.2252 1.488 1.49 1.0535 1.0888 1.0887 1.0879 1.089 1.0894 1.0882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 29 29 30 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 32 30 32 32 21 25 31 25 31 31 22 23 24 23 24 24 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">89.9416 125.7989 144.2531 90.3056 121.5599 148.1312 89.2172 148.6939 122.0868 90.5329 148.2002 121.2664 116.1731 123.3193 120.5075 118.0416 119.7421 122.2058 122.3047 119.0442 118.6511 120.1216 120.5512 119.3271 123.9566 114.7572 121.2862 118.6776 122.5057 118.8167 123.4314 118.3736 118.1945 111.942 123.4573 124.5269 107.2053 112.1839 112.6108 106.544 106.0412 111.7588 113.458 112.0148 106.0429 112.142 105.9235 106.6251 109.7695 108.1673 108.4393 109.9773 110.3861 110.0554 108.5082 109.1165 108.2747 110.5492 109.9971 110.3378</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 25 25 25 31 31 31 6 6 6 21 21 21 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 31 21 25 31 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 32 29 30 32 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-0.39 -179.9044 178.8808 -0.6335 0.4154 -179.9035 -178.5723 1.1088 0.8128 -176.1865 179.5646 2.5654 0.4122 -178.9581 179.6284 0.2581 179.9519 -0.0308 0.8718 -179.1109 -0.3883 179.8083 179.2256 -0.5779 179.213 -0.6709 -0.0438 -179.9278 -178.7056 0.1463 0.9213 179.7732 0.2836 -179.7962 -179.829 0.0912 -0.6776 179.3578 -179.4995 0.536 129.5596 -102.2245 13.7124 -51.638 76.5779 -167.4852 0.0737 -179.9613 -179.8468 0.1182 -179.6334 0.4018 0.3834 -179.5814 -0.1778 -179.9147 179.8574 0.1205 -0.4108 176.5504 179.3265 -3.7123 -35.301 -151.9284 80.9512 148.0779 31.4505 -95.6699 68.7011 -171.2964 -51.9648 -59.4492 60.5533 179.8849 -175.3813 -55.3788 63.9528 175.3191 -64.1643 55.9572 -55.7711 64.7455 -175.133 59.7358 -179.7476</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 1.412660 0.000000 2.074387 1.511522 0.000000 1.499715 2.059231 1.419278 0.000000 3.421550 2.769265 1.364104 2.435568 0.000000 2.748510 3.400565 2.420446 1.357846 2.848669 0.000000 4.113020 3.875446 2.364198 2.745709 1.420857 2.421473 0.000000 4.204309 3.252652 2.157914 3.435285 1.082978 3.931432 2.180363 0.000000 3.877399 4.127012 2.760133 2.377751 2.452483 1.415299 1.378988 3.425663 0.000000 5.185726 4.849950 3.348382 3.829175 2.165241 3.396676 1.083685 2.496786 2.123446 0.000000 4.852261 5.199854 3.843697 3.365838 3.424891 2.176595 2.130903 4.305292 1.083934 2.429502 0.000000 2.426830 1.367894 2.769060 3.410013 3.838739 4.760920 5.096361 4.021444 5.474099 5.995371 6.552466 0.000000 3.431753 2.168030 3.258281 4.200974 4.030162 5.507943 5.406298 3.916355 6.017165 6.177206 7.099812 1.083375 0.000000 2.700962 2.343862 3.855090 4.070313 5.078069 5.404031 6.218127 5.384928 6.363913 7.189652 7.407041 1.414799 2.183420 0.000000 3.785418 3.332533 4.834404 5.146182 5.984155 6.485240 7.194576 6.163859 7.415424 8.129578 8.467859 2.156920 2.498244 1.085038 0.000000 2.314778 2.734699 4.096659 3.814335 5.442960 5.013603 6.350767 5.986624 6.191804 7.399329 7.153961 2.457769 3.437142 1.388434 2.134797 0.000000 1.371920 2.478926 3.439277 2.733321 4.792098 3.768206 5.443595 5.544568 5.053939 6.523590 5.941959 2.931599 4.014740 2.474026 3.438606 1.420966 0.000000 3.309764 3.819360 5.172495 4.793687 6.523583 5.914597 7.397467 7.070427 7.159362 8.455318 8.081851 3.422702 4.308323 2.130373 2.427286 1.085493 2.157533 0.000000 2.632405 3.967671 4.610052 3.511037 5.876666 4.074830 6.213261 6.767111 5.484092 7.285558 6.165135 4.544173 5.627208 3.975231 4.822164 2.687905 1.614183 2.873997 0.000000 3.395281 4.436413 3.762316 2.444470 4.315997 1.467744 3.778526 5.398895 2.524200 4.645104 2.765797 5.724096 6.603576 6.072894 7.149335 5.361288 3.962949 6.076375 3.659657 0.000000 4.568901 5.547557 4.765728 3.574364 5.112638 2.471249 4.339858 6.161376 3.031332 5.020568 2.868416 6.835837 7.680346 7.202517 8.267722 6.480022 5.097055 7.149138 4.663996 1.487965 0.000000 5.285927 6.115315 5.113545 4.085137 5.186336 2.795814 4.159175 6.189411 2.844187 4.636759 2.302444 7.454865 8.221214 7.965195 9.043683 7.343841 5.969213 8.075017 5.633110 2.120241 1.088784 0.000000 5.155428 6.284182 5.666323 4.374868 6.129286 3.384206 5.401406 7.191262 4.073067 6.088909 3.861917 7.514024 8.426606 7.708428 8.749340 6.825510 5.430128 7.358814 4.675421 2.099897 1.088727 1.783466 0.000000 4.450450 5.330124 4.594257 3.528239 4.948976 2.646576 4.301216 5.946081 3.177102 4.990212 3.179187 6.567586 7.374126 6.958515 7.997095 6.311747 5.012460 6.998579 4.751611 2.102766 1.087912 1.787241 1.783602 0.000000 4.200092 5.235948 4.588099 3.358145 5.065359 2.452314 4.444648 6.113697 3.210260 5.204178 3.230337 6.476612 7.352039 6.767263 7.819171 6.002586 4.632724 6.641542 4.126517 1.489986 2.470895 2.713445 2.697852 3.398247 0.000000 4.885374 6.057348 5.545279 4.231797 6.100331 3.378090 5.477081 7.161025 4.191788 6.221595 4.100168 7.242704 8.178500 7.368637 8.394603 6.445399 5.065470 6.943580 4.215950 2.106236 2.666089 3.001728 2.432613 3.657798 1.089030 0.000000 4.911868 5.762554 4.873334 3.834434 5.061999 2.726833 4.199297 6.061387 2.977622 4.770446 2.705586 7.054304 7.837697 7.509901 8.570786 6.874077 5.532016 7.584301 5.174428 2.114247 2.746809 2.538176 3.115437 3.718593 1.089411 1.790443 0.000000 3.775872 4.776489 4.309946 3.165795 4.918091 2.648774 4.541774 5.916707 3.519956 5.369247 3.782025 5.922110 6.795553 6.158141 7.174533 5.420646 4.143622 6.048446 3.753758 2.102605 3.395120 3.716326 3.653757 4.191115 1.088153 1.783413 1.787430 0.000000 2.939463 4.324656 4.533596 3.222689 5.627678 3.348956 5.670986 6.619867 4.731050 6.694181 5.249818 5.204397 6.258648 4.941162 5.886074 3.814719 2.517874 4.172872 1.513028 2.612068 3.304642 4.341069 3.251221 3.356081 3.375769 3.381524 4.396972 3.415757 0.000000 3.754457 4.964123 5.791899 4.779156 7.093811 5.367903 7.493801 7.936783 6.776608 8.568221 7.438308 5.275526 6.330525 4.404216 5.031540 3.031292 2.514561 2.731234 1.412619 4.866397 5.646797 6.685177 5.491748 5.617174 5.373042 5.284926 6.446095 5.073316 2.345627 0.000000 2.930282 4.178862 3.866091 2.452122 4.701255 2.029499 4.444816 5.765778 3.338084 5.405440 3.746090 5.347801 6.317038 5.474967 6.523397 4.603147 3.185999 5.217137 2.681012 1.053530 2.045514 2.957657 2.320568 2.381676 2.056262 2.366849 2.961665 2.362195 1.559509 3.827713 0.000000 3.202621 4.495124 5.019258 3.892749 6.214018 4.297864 6.453240 7.121190 5.660255 7.494947 6.261388 5.106385 6.162405 4.581298 5.401515 3.356647 2.372223 3.491383 1.225205 3.756415 4.909325 5.772002 4.846995 5.250264 3.755774 3.760784 4.799543 3.184733 2.194284 2.186274 2.930395 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5446448 0.4085877 0.2473926</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-821.194013293</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   2.3741, EpsInf=   2.2383)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are    99 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">96 vectors produced by pass  0 Test12= 2.73D-14 1.01D-09 XBig12= 1.47D+02 7.78D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    96 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">96 vectors produced by pass  1 Test12= 2.73D-14 1.01D-09 XBig12= 1.38D+01 5.36D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">96 vectors produced by pass  2 Test12= 2.73D-14 1.01D-09 XBig12= 3.37D-01 1.10D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">96 vectors produced by pass  3 Test12= 2.73D-14 1.01D-09 XBig12= 3.05D-03 7.90D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">96 vectors produced by pass  4 Test12= 2.73D-14 1.01D-09 XBig12= 3.28D-05 7.49D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">96 vectors produced by pass  5 Test12= 2.73D-14 1.01D-09 XBig12= 2.78D-07 6.41D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">94 vectors produced by pass  6 Test12= 2.73D-14 1.01D-09 XBig12= 2.15D-09 4.66D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">43 vectors produced by pass  7 Test12= 2.73D-14 1.01D-09 XBig12= 1.44D-11 3.47D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass  8 Test12= 2.73D-14 1.01D-09 XBig12= 7.98D-14 3.26D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 2.73D-14 1.01D-09 XBig12= 5.14D-16 2.48D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.32D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   720 with    99 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      218.68 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</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="10">60 61 62 63 64 65 66 67 68 69</array>
                     <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.381290 -0.369606 -0.338298 -0.318140 -0.283623 -0.000749 0.013326 0.030452 0.043036 0.049702</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.084629 1.205041 1.779647 1.208366 1.248286 1.241440 1.292227 0.165863 0.122178 0.146456</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.179801713071D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT49978.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-03-16T19:44:35.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-10.35519 -10.32274 -10.32188 -10.31988 -10.31419 -10.31039 -10.30323 -10.29635 -10.29304 -10.28759 -10.28115 -10.26336 -6.85552 -1.24211 -1.21231 -1.13856 -1.02306 -0.96020 -0.91011 -0.88705 -0.86997 -0.84509 -0.82701 -0.79858 -0.75177 -0.73876 -0.69882 -0.67277 -0.65309 -0.63940 -0.61059 -0.60460 -0.59840 -0.58341 -0.56070 -0.55284 -0.53936 -0.53717 -0.52741 -0.52339 -0.51847 -0.51244 -0.51030 -0.50972 -0.49858 -0.49239 -0.47377 -0.45414 -0.45166 -0.44625 -0.43963 -0.43035 -0.41727 -0.40230 -0.38129 -0.36961 -0.33830 -0.31814 -0.28362</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="423">-0.00075 0.01333 0.03045 0.04304 0.04970 0.05209 0.05899 0.06583 0.06921 0.07927 0.08070 0.08256 0.08572 0.08988 0.09326 0.09711 0.10416 0.10846 0.11129 0.11615 0.12229 0.12304 0.13345 0.13846 0.14377 0.15003 0.15298 0.15583 0.15832 0.15939 0.16244 0.16461 0.16865 0.17297 0.17434 0.17750 0.18059 0.18190 0.18316 0.18897 0.18964 0.19709 0.20330 0.20625 0.20731 0.20898 0.21229 0.21313 0.21719 0.21890 0.22569 0.23156 0.23497 0.23824 0.23891 0.24594 0.24771 0.25472 0.25653 0.25920 0.26164 0.26595 0.26893 0.27323 0.27400 0.28168 0.28375 0.28823 0.29140 0.29525 0.30320 0.30863 0.31032 0.31334 0.31827 0.32222 0.32798 0.32896 0.32963 0.34194 0.34425 0.34598 0.34931 0.35391 0.35611 0.36095 0.36641 0.37170 0.38077 0.38359 0.38613 0.39152 0.39653 0.40248 0.40563 0.40946 0.41372 0.42289 0.42578 0.43459 0.43990 0.45212 0.46049 0.46322 0.46906 0.47429 0.48095 0.49160 0.50502 0.52176 0.52864 0.54012 0.54313 0.55967 0.56433 0.57056 0.57996 0.59541 0.60137 0.60676 0.61263 0.61716 0.61868 0.62643 0.62803 0.64144 0.64262 0.65011 0.65181 0.65590 0.66083 0.66806 0.68033 0.68740 0.69110 0.69420 0.70481 0.70568 0.70864 0.71889 0.72302 0.72678 0.73094 0.73631 0.74777 0.75108 0.75777 0.76350 0.77031 0.77728 0.78054 0.79212 0.80360 0.81703 0.82091 0.82759 0.83123 0.84146 0.84344 0.85270 0.85676 0.85916 0.86149 0.87573 0.88864 0.90414 0.91203 0.92071 0.93019 0.93632 0.94347 0.95558 0.95596 0.97101 0.98497 0.98656 0.99593 0.99856 1.00886 1.01324 1.02955 1.03940 1.04996 1.05878 1.07617 1.07977 1.08369 1.09583 1.11153 1.11378 1.11785 1.13514 1.15530 1.16358 1.16787 1.17400 1.18362 1.19487 1.19864 1.21632 1.22770 1.24123 1.24466 1.31420 1.32819 1.35002 1.37920 1.38158 1.40420 1.41958 1.44304 1.45775 1.47117 1.48231 1.49187 1.49830 1.51551 1.52801 1.53005 1.54489 1.54962 1.56241 1.56854 1.57341 1.58656 1.58930 1.60281 1.61141 1.61806 1.62016 1.62645 1.63006 1.63543 1.65973 1.66998 1.67656 1.68200 1.68734 1.70134 1.71905 1.72680 1.73432 1.73806 1.75079 1.76032 1.77392 1.78852 1.79237 1.80888 1.82548 1.84975 1.85298 1.86946 1.88349 1.88668 1.90106 1.90741 1.91504 1.92273 1.94420 1.94948 1.95293 1.96555 1.97010 1.97565 1.99004 1.99308 2.00976 2.01314 2.03353 2.03937 2.05349 2.06584 2.07453 2.07771 2.09112 2.10099 2.11950 2.13253 2.14596 2.14726 2.16657 2.17568 2.18531 2.20306 2.23470 2.24827 2.25933 2.27916 2.28833 2.30168 2.33038 2.34483 2.36377 2.36520 2.40995 2.43208 2.43584 2.45700 2.48692 2.52479 2.52866 2.53463 2.55567 2.56432 2.57812 2.59135 2.59879 2.61763 2.61928 2.63893 2.65222 2.66750 2.67455 2.68927 2.69733 2.72660 2.73888 2.74631 2.75898 2.77629 2.79372 2.79749 2.81561 2.81913 2.82433 2.83128 2.84166 2.85434 2.86059 2.87072 2.88490 2.88726 2.89475 2.91414 2.92823 2.93461 2.95331 2.96337 2.97388 2.98666 3.00544 3.01124 3.05232 3.06161 3.07809 3.10199 3.13951 3.14616 3.16600 3.17725 3.20818 3.22783 3.28807 3.29434 3.32279 3.34411 3.35730 3.45108 3.47884 3.48813 3.51350 3.54562 3.58710 3.59843 3.62994 3.65625 3.67990 3.75362 3.78463 3.80629 3.84001 3.85222 3.86128 3.90220 3.91861 3.94308 3.98046 3.99023 4.01514 4.06988 4.08592 4.09755 4.12716 4.14578 4.18484 4.20738 4.22003 4.26622 4.35019 4.43541 4.54128 4.61636 4.74376 4.84231 4.86686 4.89951 4.98850 5.02753 6.52555 6.55744 6.58758 6.61185 6.64360 6.83619 14.79296 23.62017 23.79631 24.02071 24.04191 24.04214 24.05500 24.06859 24.08466 24.21462 24.23793 24.27048 24.29744 24.33786 24.49862 35.66826 67.03437 67.06541</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">60 61 62 63 64 65 66 67 68 69</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.38129 -0.36961 -0.33830 -0.31814 -0.28362 -0.00075 0.01333 0.03045 0.04304 0.04970</array>
                        <matrix cols="10"
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                           <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">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
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                           <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">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
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                           <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">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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">29  F  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</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">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  F  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <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">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="494">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8   H  1S|2S|3S|4S|5PX|5PY|5PZ|9   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10  H  1S|2S|3S|4S|5PX|5PY|5PZ|11  H  1S|2S|3S|4S|5PX|5PY|5PZ|12  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13  H  1S|2S|3S|4S|5PX|5PY|5PZ|14  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15  H  1S|2S|3S|4S|5PX|5PY|5PZ|16  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18  H  1S|2S|3S|4S|5PX|5PY|5PZ|19  B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20  N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22  H  1S|2S|3S|4S|5PX|5PY|5PZ|23  H  1S|2S|3S|4S|5PX|5PY|5PZ|24  H  1S|2S|3S|4S|5PX|5PY|5PZ|25  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26  H  1S|2S|3S|4S|5PX|5PY|5PZ|27  H  1S|2S|3S|4S|5PX|5PY|5PZ|28  H  1S|2S|3S|4S|5PX|5PY|5PZ|29  F  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30  F  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31  H  1S|2S|3S|4S|5PX|5PY|5PZ|32  H  1S|2S|3S|4S|5PX|5PY|5PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="494">1.10445 0.88454 0.21612 0.23933 0.17919 0.76124 0.49915 0.53106 0.45814 0.44004 0.17176 0.13279 0.36283 -0.40350 -0.20134 -0.03295 0.01870 0.00509 0.01040 0.01068 0.03539 0.01889 1.10446 0.88455 0.22177 0.23710 0.17410 0.76261 0.50707 0.53458 0.44801 0.43474 0.08918 0.16101 0.35862 -0.16639 -0.01133 0.34337 -0.03141 0.00501 0.01236 0.01070 0.03174 0.01964 1.10452 0.88451 0.22744 0.23497 0.16643 0.76759 0.51975 0.53004 0.43112 0.43187 0.14329 0.13746 0.33977 0.13393 -0.05205 0.04062 -0.01708 0.00503 0.01432 0.00948 0.03166 0.02011 1.10446 0.88445 0.23261 0.23794 0.16549 0.76688 0.52540 0.53569 0.42947 0.41717 0.08655 0.18634 0.32330 0.00311 -0.18020 -0.07922 -0.03001 0.00532 0.01657 0.00967 0.02684 0.02086 1.10440 0.88469 0.23261 0.23454 0.17150 0.75204 0.53140 0.52372 0.44014 0.50158 0.16228 0.23932 0.36224 0.04143 -0.00157 0.11344 0.04488 0.00391 0.01020 0.00456 0.02253 0.01720 1.10441 0.88464 0.24781 0.18637 0.20039 0.74630 0.55049 0.45735 0.49797 0.44944 0.23963 -0.01473 0.40585 0.08026 0.03320 0.17686 -0.03311 0.00606 0.01323 0.00934 0.03434 0.02478 1.10444 0.88474 0.23061 0.23534 0.16814 0.75619 0.52556 0.52711 0.43118 0.44496 0.23353 0.18230 0.35949 0.08807 0.03766 -0.08975 0.00125 0.00382 0.00576 0.00995 0.01754 0.02097 0.27074 0.49396 0.02283 -0.02633 0.00415 0.01507 0.00579 1.10437 0.88472 0.22603 0.23730 0.17679 0.75054 0.51454 0.53005 0.44800 0.46196 0.21104 0.17598 0.38169 0.25209 0.09407 -0.04527 0.03752 0.00402 0.00591 0.01013 0.01430 0.02189 0.27192 0.49088 0.01437 -0.05139 0.01185 0.00686 0.00596 0.27138 0.49093 0.04233 -0.01332 0.01290 0.00634 0.00640 1.10440 0.88470 0.23389 0.23296 0.17165 0.75225 0.53309 0.52074 0.43996 0.49630 0.16763 0.24859 0.36381 0.10330 0.03459 0.14575 0.04375 0.00397 0.01098 0.00440 0.02264 0.01722 0.27129 0.49568 0.03055 -0.02884 0.00435 0.01474 0.00596 1.10445 0.88473 0.22833 0.23760 0.16748 0.75653 0.52032 0.53154 0.42878 0.44272 0.22598 0.17262 0.37088 0.12608 0.03222 -0.03882 0.01076 0.00381 0.00498 0.00984 0.01781 0.02116 0.27257 0.49378 0.02655 -0.04404 0.01247 0.00598 0.00591 1.10447 0.88471 0.23149 0.23496 0.16497 0.75731 0.52723 0.52892 0.42321 0.47509 0.26102 0.17170 0.36444 -0.19416 -0.00360 0.03527 0.01597 0.00372 0.00522 0.00856 0.01909 0.02189 1.10454 0.88460 0.22445 0.25355 0.14917 0.76434 0.52123 0.57356 0.39111 0.55158 0.15038 0.21161 0.32793 0.00842 -0.11442 0.34799 0.00248 0.00378 0.00939 0.00835 0.01607 0.01989 0.27257 0.48702 0.02804 -0.05790 0.01137 0.00725 0.00564 1.13254 0.85497 0.11645 0.17030 0.15898 0.61416 0.25599 0.38577 0.35737 0.12164 0.09391 0.09575 0.12038 0.17132 0.00254 0.04071 0.02424 0.04258 0.05077 0.02567 0.06034 0.04606 1.09540 0.89591 0.28367 0.25268 0.25021 0.85506 0.64567 0.59891 0.59546 0.70035 0.46205 0.36719 0.37151 -0.34914 0.03552 -0.04593 -0.06848 0.00918 0.00578 0.00894 0.00888 0.00492 1.10437 0.88483 0.21619 0.22311 0.19807 0.73962 0.51590 0.52942 0.48272 0.52916 0.27982 0.32134 0.22510 0.09673 -0.02201 0.01921 -0.03989 0.01349 0.01199 0.01022 0.01467 0.00583 0.27196 0.47224 0.02748 0.00469 0.01317 0.00491 0.00375 0.27062 0.46939 0.00623 0.00663 0.00455 0.01351 0.00365 0.27010 0.46972 -0.01190 -0.00244 0.00504 0.00566 0.01095 1.10439 0.88481 0.22819 0.22586 0.18226 0.74283 0.53747 0.53434 0.45460 0.51436 0.33081 0.32111 0.17615 0.11118 -0.00363 0.03487 -0.03360 0.01581 0.01229 0.01021 0.01323 0.00482 0.27064 0.47119 0.01305 -0.00457 0.00481 0.01384 0.00312 0.27138 0.47217 0.00777 -0.00248 0.01280 0.00512 0.00368 0.26998 0.46723 -0.00455 0.01694 0.00783 0.00573 0.00824 1.07783 0.91683 0.37480 0.40977 0.39630 1.06860 0.75654 0.80645 0.78779 0.91789 0.59750 0.65674 0.62641 -0.15595 0.00223 0.04414 0.00679 0.00031 0.00063 0.00025 0.00028 0.00033 1.07784 0.91685 0.37477 0.40144 0.40466 1.07129 0.76224 0.79871 0.80391 0.89024 0.53652 0.60723 0.61806 -0.10405 0.03108 0.04227 0.03493 0.00039 0.00068 0.00027 0.00067 0.00093 0.24027 0.34997 -0.08337 -0.12219 0.03750 0.00936 0.00709 0.26582 0.55349 0.25589 -0.07421 0.00109 0.00207 0.00774</matrix>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">C C C C C C C H C H H C H C H C C H B N C H H H C H H H F F H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">0.557981 -0.131498 -0.104763 0.311325 -0.397041 -0.300880 -0.178874 0.213789 -0.497700 0.249555 0.183043 -0.536572 0.206275 -0.259793 0.226770 -0.041485 -0.409995 0.246004 0.057562 0.016254 -0.359893 0.201800 0.225414 0.252880 -0.402369 0.227931 0.229552 0.228614 -0.292453 -0.270903 0.561368 -0.011898</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="18">1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">C C C C C C C C C C C C B N C C F F</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.557981 -0.131498 -0.104763 0.311325 -0.183253 -0.300880 0.070680 -0.314657 -0.330297 -0.033023 0.204519 -0.409995 0.045664 0.577622 0.320201 0.283728 -0.292453 -0.270903</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">298.886 2.942 230.502 -16.109 4.750 126.660</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">264.987 -0.874 223.474 -11.574 2.777 134.523</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">-5.3380 -0.0010 -0.0007 -0.0003 7.9601 9.5702 39.7155 49.1474 91.6829</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">39.5151 48.9522 91.6674 102.5973 132.5869 150.8633 168.0786 176.0017 217.9102 259.5161 264.7054 283.5261 293.8217 314.2372 352.3506 360.8128 427.3133 448.6951 463.3749 478.2549 486.0970 555.1617 595.0775 611.9518 623.2762 658.1437 686.6180 735.6203 745.3947 752.7063 776.5377 789.9218 803.5054 829.7535 892.4103 928.0849 941.5968 960.1056 974.8385 995.8074 1005.1637 1010.9034 1039.8860 1048.1742 1062.0263 1091.1943 1094.7588 1111.0053 1153.0574 1156.9415 1177.9939 1188.6847 1200.3820 1209.8376 1221.8049 1249.5478 1268.2111 1296.9964 1317.7057 1409.3088 1435.7428 1451.9213 1481.2510 1483.8743 1488.5616 1497.7104 1501.6937 1511.1730 1517.1395 1527.5562 1549.1320 1579.1665 1654.8256 1671.6964 1696.3242 1750.1700 2376.4417 2932.8580 3081.3539 3088.2352 3179.3160 3181.7635 3185.0856 3190.9575 3194.6482 3195.7339 3198.6341 3211.5656 3212.9695 3221.7067</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">6.3199 4.0398 4.1337 4.1964 3.9944 4.1115 7.5324 4.2635 1.1204 5.0638 1.2196 3.7843 3.1980 4.0763 4.4136 4.6621 5.1508 8.2236 4.4044 4.6647 3.5869 3.4523 5.5248 5.5144 4.4444 4.7673 4.4208 4.0823 6.1468 3.4679 1.8035 2.2249 2.7174 3.3484 4.4763 1.3554 1.4097 3.5983 2.9967 1.3106 6.4636 1.3327 1.9798 2.2980 1.9238 1.2990 1.2413 1.7582 2.0330 2.6806 1.5480 1.7734 1.9596 1.8675 2.2379 2.0597 1.7637 2.1742 2.7851 2.3209 2.4256 1.1474 1.1865 1.0736 1.0663 1.4855 2.2421 1.1384 1.4372 4.2111 1.1699 1.2465 8.5261 6.9827 6.4357 8.5450 1.0797 1.0895 1.0312 1.0323 1.0867 1.1084 1.1065 1.1077 1.1062 1.0930 1.0897 1.0933 1.0960 1.0970</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0058 0.0057 0.0205 0.0260 0.0414 0.0551 0.1254 0.0778 0.0313 0.2009 0.0504 0.1792 0.1627 0.2372 0.3228 0.3576 0.5541 0.9755 0.5572 0.6286 0.4994 0.6269 1.1527 1.2167 1.0172 1.2166 1.2280 1.3015 2.0122 1.1576 0.6407 0.8180 1.0337 1.3583 2.1004 0.6878 0.7364 1.9542 1.6779 0.7657 3.8477 0.8024 1.2614 1.4876 1.2784 0.9113 0.8765 1.2786 1.5925 2.1140 1.2656 1.4763 1.6636 1.6105 1.9683 1.8948 1.6714 2.1549 2.8493 2.7160 2.9459 1.4251 1.5339 1.3927 1.3921 1.9632 2.9790 1.5317 1.9490 5.7894 1.6541 1.8314 13.7564 11.4972 10.9110 15.4214 3.5925 5.5218 5.7684 5.8007 6.4720 6.6112 6.6135 6.6451 6.6516 6.5765 6.5689 6.6438 6.6663 6.7086</array>
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                        z3="-0.30797118"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.9714196"
                        y3="-0.24705887"
                        z3="-0.2112519"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.11465193"
                        y3="-0.09721561"
                        z3="-0.40886072"/>
                  <atom elementType="B"
                        id="a19"
                        x3="1.83987822"
                        y3="-1.85176099"
                        z3="-0.32620185"/>
                  <atom elementType="N"
                        id="a20"
                        x3="-1.77274784"
                        y3="-1.49743863"
                        z3="0.13907328"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.53961672"
                        y3="-2.11139135"
                        z3="1.2566659"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.6022586"
                        y3="-1.91292829"
                        z3="1.12683979"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.35741301"
                        y3="-3.18468962"
                        z3="1.24402425"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.18581146"
                        y3="-1.68391168"
                        z3="2.19241959"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.19169113"
                        y3="-2.02923466"
                        z3="-1.1882312"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.0926349"
                        y3="-3.11364473"
                        z3="-1.17309232"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.22546426"
                        y3="-1.74228079"
                        z3="-1.37740526"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.53682388"
                        y3="-1.60630992"
                        z3="-1.94741565"/>
                  <atom elementType="F"
                        id="a29"
                        x3="0.68660617"
                        y3="-2.27082798"
                        z3="0.55901061"/>
                  <atom elementType="F"
                        id="a30"
                        x3="2.98551794"
                        y3="-2.51729808"
                        z3="0.16375972"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.77114673"
                        y3="-1.79240621"
                        z3="0.27948174"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.54949363"
                        y3="-2.22072836"
                        z3="-1.45786718"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.96430639999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H14BF2N/c1-18(2)12-8-4-6-10-9-5-3-7-11(15(16)17)13(9)14(10)12/h3-8,15,18H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,18.4/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHFFHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s20;s19;/rC:.8949,.5922,-.0737;.9458,2.0036,-.0448;-.5585,2.0632,.0905;-.597,.6446,.0706;-1.6902,2.8174,.1962;-1.7713,-.03,.1683;-2.9144,2.1016,.2846;-1.6841,3.9002,.2121;-2.9649,.7236,.2712;-3.8426,2.6548,.3668;-3.9258,.2269,.3408;2.1309,2.6794,-.1443;2.215,3.7594,-.1273;3.2737,1.8555,-.2748;4.2484,2.3257,-.3525;3.1945,.4698,-.308;1.9714,-.2471,-.2113;4.1147,-.0972,-.4089;1.8399,-1.8518,-.3262;-1.7727,-1.4974,.1391;-2.5396,-2.1114,1.2567;-3.6023,-1.9129,1.1268;-2.3574,-3.1847,1.244;-2.1858,-1.6839,2.1924;-2.1917,-2.0292,-1.1882;-2.0926,-3.1136,-1.1731;-3.2255,-1.7423,-1.3774;-1.5368,-1.6063,-1.9474;.6866,-2.2708,.559;2.9855,-2.5173,.1638;-.7711,-1.7924,.2795;1.5495,-2.2207,-1.4579;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
