<?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-IRENE4704</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">cl_benzopiperidine</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jun-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">AS64L-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=modredundant</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="H"
                        id="a1"
                        x3="-4.33138"
                        y3="-1.60947"
                        z3="-0.27375"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.27866"
                        y3="-1.36096"
                        z3="-0.19939"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.88416"
                        y3="-0.0367"
                        z3="-0.05455"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.3214"
                        y3="-2.36928"
                        z3="-0.23843"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.53414"
                        y3="0.30908"
                        z3="0.03631"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.63684"
                        y3="0.74325"
                        z3="-0.00256"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.97235"
                        y3="-2.05356"
                        z3="-0.13822"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.62443"
                        y3="-3.40462"
                        z3="-0.34722"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.22926"
                        y3="-2.8421"
                        z3="-0.16535"/>
                  <atom elementType="B"
                        id="a10"
                        x3="-1.06957"
                        y3="1.81105"
                        z3="0.24278"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.15969"
                        y3="1.72944"
                        z3="1.15163"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.49347"
                        y3="1.0175"
                        z3="0.77787"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.58859"
                        y3="-0.72219"
                        z3="-0.01151"/>
                  <atom elementType="N"
                        id="a14"
                        x3="0.79199"
                        y3="-0.32306"
                        z3="0.10183"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.62631"
                        y3="-1.16765"
                        z3="0.97005"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.43034"
                        y3="-0.07045"
                        z3="-1.20699"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.9686"
                        y3="-0.49071"
                        z3="1.22343"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.08335"
                        y3="-1.32716"
                        z3="1.90393"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.79284"
                        y3="-2.1496"
                        z3="0.50407"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.77351"
                        y3="0.6213"
                        z3="-1.01673"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.75352"
                        y3="0.55008"
                        z3="-1.79445"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.55865"
                        y3="-1.02812"
                        z3="-1.73375"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.68332"
                        y3="-0.18694"
                        z3="-0.09274"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.57866"
                        y3="-1.13903"
                        z3="1.85768"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.80134"
                        y3="0.43951"
                        z3="1.77798"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.23931"
                        y3="0.76507"
                        z3="-1.99495"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.60129"
                        y3="1.61705"
                        z3="-0.59326"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.61456"
                        y3="0.35327"
                        z3="0.0952"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.95418"
                        y3="-1.13026"
                        z3="-0.58336"/>
                  <atom elementType="Cl"
                        id="a30"
                        x3="-0.34682"
                        y3="2.71962"
                        z3="-1.22319"/>
                  <atom elementType="Cl"
                        id="a31"
                        x3="-2.12577"
                        y3="2.89869"
                        z3="1.33747"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
               </bondArray>
               <formula concise="C11H16BCl2N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.84139999999996</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/C11H14BCl2N.2H/c13-12(14)10-6-2-3-7-11(10)15-8-4-1-5-9-15;;/h2-3,6-7H,1,4-5,8-9H2;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,30,31,14;11;12/E:(4,5)(8,9)(13,14);;/CRV:2.3,3.3,6.3,7.3,10.3,11.3;;/rA:31nHC3C3C3C3HC3HHBH0H0C3NCCCHHCHHCHHHHHHClCl/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;/rC:-4.3314,-1.6095,-.2737;-3.2787,-1.361,-.1994;-2.8842,-.0367,-.0546;-2.3214,-2.3693,-.2384;-1.5341,.3091,.0363;-3.6368,.7432,-.0026;-.9724,-2.0536,-.1382;-2.6244,-3.4046,-.3472;-.2293,-2.8421,-.1653;-1.0696,1.8111,.2428;.1597,1.7294,1.1516;.4935,1.0175,.7779;-.5886,-.7222,-.0115;.792,-.3231,.1018;1.6263,-1.1677,.97;1.4303,-.0704,-1.207;2.9686,-.4907,1.2234;1.0834,-1.3272,1.9039;1.7928,-2.1496,.5041;2.7735,.6213,-1.0167;.7535,.5501,-1.7945;1.5587,-1.0281,-1.7337;3.6833,-.1869,-.0927;3.5787,-1.139,1.8577;2.8013,.4395,1.778;3.2393,.7651,-1.995;2.6013,1.6171,-.5933;4.6146,.3533,.0952;3.9542,-1.1303,-.5834;-.3468,2.7196,-1.2232;-2.1258,2.8987,1.3375;</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=cl_benzopiperidine.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=cl_benzopiperidine.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=120,19=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">cl_benzopiperidine</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms B10        and H11        Dist= 2.89D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms N14        and H12        Dist= 2.89D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">The following ModRedundant input section has been read:</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">B      10      11 F</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">B      11      12 F</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">B      12      14 F</scalar>
                     <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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.0842 1.3893 1.3909 1.3966 1.0851 1.3891 1.0842 1.5857 1.4 1.0838 1.3914 1.5309 1.87 1.87 0.8706 1.5308 1.4416 1.4708 1.4779 1.5245 1.092 1.0996 1.5228 1.0901 1.1005 1.5282 1.0931 1.0958 1.528 1.093 1.0957 1.0929 1.0972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 12 12 12 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 13 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">120.0873 120.011 119.8999 121.1492 119.5461 119.3027 120.1053 120.1795 119.7152 121.7502 117.9234 120.2866 119.9117 119.4665 120.6207 105.1919 118.1239 117.4946 100.4257 97.8742 113.2423 95.5416 121.4469 116.1159 122.4282 95.1884 110.6595 109.0047 115.5104 113.0382 112.0794 110.0341 107.8584 110.399 111.1322 109.4886 107.8956 110.3637 107.8402 108.9965 110.8798 110.6271 108.0476 110.9101 108.9342 109.0656 110.8927 109.7849 107.16 111.1289 108.8955 108.8133 110.9194 109.9131 107.0588 110.3334 110.4061 109.248 110.4812 109.3505 106.948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">168.6716</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3504</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 10 10 10 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 13 15 16 12 15 16 12 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-179.6632 0.8555 0.8384 -178.643 -179.7552 0.2494 -0.2564 179.7482 -178.2477 -0.5381 1.2348 178.9445 179.7752 -0.6006 -0.2294 179.3948 143.9779 -105.0599 36.4387 -33.6785 77.2837 -141.2177 -0.3383 -179.2761 177.4063 -1.5316 0.9063 179.7764 -179.4722 -0.6021 39.286 -83.8488 160.6512 -36.7759 -155.0937 78.4475 21.549 137.3894 -91.6509 -157.3775 -41.537 89.4227 -62.0941 59.2819 176.9439 -168.7737 -47.3977 70.2643 59.8114 -178.8126 -61.1506 63.5867 -57.6672 -174.732 168.088 46.8341 -70.2307 -59.2602 179.4859 62.4211 -56.8803 -179.2015 64.1458 -176.2795 61.3993 -55.2534 64.6264 -57.6947 -174.3474 55.59 178.0607 -65.5686 175.0189 -62.5104 53.8603 -65.1211 57.3496 173.7203 54.0776 176.4892 -66.1664 175.2521 -62.3364 55.008 -66.5233 55.8882 173.2326 -53.4825 -175.85 66.6998 -174.7748 62.8577 -54.5924 67.0286 -55.3389 -172.789</array>
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                     </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 11 out of a maximum of 186</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="192">0.00310 0.00459 0.00643 0.00679 0.01007 0.01288 0.01721 0.01944 0.02042 0.02141 0.02204 0.02207 0.02218 0.02231 0.02239 0.02363 0.03117 0.03569 0.04007 0.04205 0.04286 0.04628 0.04909 0.04920 0.05427 0.05640 0.05959 0.06125 0.06537 0.07903 0.07978 0.08014 0.08048 0.08082 0.08122 0.08460 0.08707 0.10944 0.11834 0.11981 0.12053 0.13615 0.15523 0.15575 0.15997 0.16001 0.16012 0.16109 0.16442 0.19649 0.20775 0.21952 0.22101 0.22748 0.23225 0.24567 0.26823 0.28386 0.28473 0.28812 0.30102 0.33654 0.33710 0.33766 0.33991 0.34156 0.34171 0.34468 0.34475 0.34484 0.34512 0.34601 0.35385 0.35485 0.35494 0.35527 0.35640 0.38466 0.40522 0.42595 0.45655 0.46833 0.47302 0.47634 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.91350762e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="192">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="192">2.04861 2.62290 2.62883 2.64175 2.05037 2.62260 2.04859 2.99346 2.64695 2.04902 2.62900 2.89303 3.46813 3.44696 1.64521 2.89272 2.72491 2.78254 2.79164 2.88074 2.06344 2.07715 2.87662 2.06095 2.07917 2.88821 2.06535 2.07096 2.88787 2.06523 2.07120 2.06499 2.07329 2.09308 2.09509 2.09499 2.11669 2.08518 2.08130 2.09198 2.09924 2.09196 2.11598 2.05343 2.11377 2.09540 2.08868 2.09906 1.88308 2.02720 2.03600 1.76445 1.70669 1.98762 1.63607 2.12050 2.03874 2.12394 1.66007 1.90521 1.93212 2.00918 1.97395 1.96001 1.91997 1.88077 1.92282 1.94059 1.91615 1.88297 1.92519 1.88088 1.90222 1.93923 1.92985 1.88511 1.93792 1.90087 1.90339 1.93540 1.91559 1.86911 1.93753 1.90111 1.89952 1.93588 1.91994 1.86816 1.92750 1.92611 1.90688 1.92809 1.90751 1.86659 3.02997 3.20545 -3.13748 0.01207 0.01057 -3.12307 -3.14027 0.00309 -0.00514 3.13822 3.13526 -0.00364 -0.01428 3.13002 -3.13897 -0.00698 0.00087 3.13285 2.67574 -1.64274 0.77779 -0.46865 1.49606 -2.36660 -0.00874 3.13580 3.13555 -0.00310 0.01412 -3.13057 -3.13710 0.00139 0.54332 -1.59229 2.66090 -0.48728 -2.54376 1.54683 0.25960 2.24836 -1.74910 -2.87904 -0.89028 1.39545 -1.11166 1.00657 3.05674 -2.95288 -0.83465 1.21553 1.03791 -3.12705 -1.07687 1.09910 -1.02067 -3.06226 2.93789 0.81813 -1.22346 -1.03529 3.12813 1.08654 -0.98359 -3.11959 1.12934 -3.06567 1.08152 -0.95273 1.13518 -1.00082 -3.03507 0.97333 3.10985 -1.14223 3.05807 -1.08860 0.94251 -1.13202 1.00449 3.03560 0.94157 3.07850 -1.15705 3.05741 -1.08885 0.95879 -1.16417 0.97276 3.02039 -0.93590 -3.07167 1.16234 -3.05211 1.09530 -0.95387 1.16761 -0.96816 -3.01733</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="192">0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00006 0.00001 0.00000 -0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 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 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00011 -0.00003 0.00009 -0.00003 0.00007 -0.00013 0.00001 -0.00001 0.00000 -0.00001 -0.00014 0.00010 0.00002 0.00004 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00014 0.00012 0.00005 0.00002 0.00004 0.00002 -0.00000 -0.00003 -0.00000 -0.00003 0.00001 -0.00005 0.00003 -0.00003 -0.00005 -0.00003 -0.00002 -0.00000 -0.00001 0.00006 0.00001 0.00006 0.00013 0.00008 0.00002 0.00006 -0.00004 -0.00001 0.00002 -0.00002 0.00004 -0.00000 -0.00003 0.00003 -0.00006 0.00006 0.00007 0.00015 -0.00007 -0.00024 -0.00019 -0.00004 -0.00020 -0.00015 -0.00002 -0.00003 -0.00003 0.00006 0.00005 0.00005 -0.00000 -0.00001 -0.00002 -0.00017 -0.00020 -0.00020 -0.00011 -0.00013 -0.00014 -0.00005 -0.00008 -0.00008 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 0.00008 0.00009 0.00009 0.00005 0.00002 0.00003 0.00006 0.00004 0.00005 0.00006 0.00003 0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00007 -0.00006 -0.00006 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="192">0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00004 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00006 -0.00001 -0.00005 0.00001 -0.00001 -0.00000 -0.00002 -0.00011 -0.00002 0.00012 -0.00004 0.00009 -0.00016 0.00002 -0.00002 0.00000 -0.00001 -0.00035 0.00034 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00030 0.00005 0.00003 0.00005 0.00004 -0.00001 -0.00004 -0.00001 -0.00004 0.00003 -0.00005 0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 -0.00024 -0.00015 -0.00016 -0.00016 -0.00008 -0.00009 0.00000 0.00003 -0.00007 -0.00004 0.00004 0.00001 0.00005 0.00002 0.00035 0.00042 0.00030 -0.00021 -0.00009 -0.00008 0.00003 -0.00038 -0.00035 0.00006 -0.00035 -0.00032 -0.00024 -0.00027 -0.00027 -0.00002 -0.00004 -0.00005 -0.00004 -0.00007 -0.00007 -0.00021 -0.00022 -0.00023 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00004 0.00007 0.00007 0.00008 0.00010 0.00009 0.00010 0.00011 0.00010 0.00011 0.00004 0.00002 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00005 -0.00005 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="192">2.04861 2.62291 2.62883 2.64174 2.05037 2.62261 2.04859 2.99352 2.64695 2.04902 2.62899 2.89303 3.46816 3.44697 1.64521 2.89272 2.72492 2.78255 2.79162 2.88074 2.06344 2.07715 2.87662 2.06094 2.07918 2.88821 2.06535 2.07097 2.88787 2.06523 2.07119 2.06499 2.07329 2.09308 2.09509 2.09500 2.11668 2.08517 2.08131 2.09198 2.09924 2.09196 2.11604 2.05343 2.11372 2.09542 2.08867 2.09906 1.88306 2.02709 2.03598 1.76458 1.70665 1.98771 1.63591 2.12051 2.03872 2.12394 1.66006 1.90486 1.93246 2.00917 1.97396 1.96002 1.91998 1.88076 1.92284 1.94057 1.91617 1.88296 1.92518 1.88088 1.90223 1.93924 1.92984 1.88511 1.93794 1.90087 1.90339 1.93539 1.91559 1.86910 1.93751 1.90113 1.89951 1.93588 1.91995 1.86817 1.92751 1.92610 1.90689 1.92809 1.90750 1.86659 3.02998 3.20575 -3.13743 0.01210 0.01062 -3.12303 -3.14028 0.00305 -0.00515 3.13818 3.13528 -0.00368 -0.01423 3.12998 -3.13901 -0.00702 0.00085 3.13284 2.67550 -1.64289 0.77763 -0.46880 1.49599 -2.36668 -0.00874 3.13583 3.13547 -0.00314 0.01416 -3.13056 -3.13706 0.00141 0.54367 -1.59188 2.66120 -0.48748 -2.54385 1.54675 0.25963 2.24798 -1.74945 -2.87898 -0.89062 1.39513 -1.11190 1.00631 3.05647 -2.95289 -0.83469 1.21548 1.03787 -3.12711 -1.07695 1.09889 -1.02089 -3.06249 2.93786 0.81809 -1.22351 -1.03531 3.12810 1.08650 -0.98352 -3.11952 1.12942 -3.06557 1.08161 -0.95263 1.13529 -1.00071 -3.03496 0.97337 3.10987 -1.14219 3.05811 -1.08858 0.94255 -1.13198 1.00452 3.03564 0.94153 3.07846 -1.15709 3.05738 -1.08887 0.95876 -1.16422 0.97271 3.02034 -0.93591 -3.07167 1.16235 -3.05212 1.09530 -0.95387 1.16759 -0.96817 -3.01734</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">0.000017 0.000003 0.000948 0.000233</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">-1.289966e-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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.0841 1.388 1.3911 1.398 1.085 1.3878 1.0841 1.5841 1.4007 1.0843 1.3912 1.5309 1.8353 1.8241 0.8706 1.5308 1.442 1.4725 1.4773 1.5244 1.0919 1.0992 1.5222 1.0906 1.1003 1.5284 1.0929 1.0959 1.5282 1.0929 1.096 1.0927 1.0971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0006|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.013|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0057|-DE/DX =   -0.007|-DE/DX =   -0.0008|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 12 12 12 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 13 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">119.9248 120.0401 120.0341 121.2771 119.4717 119.2496 119.8618 120.2779 119.8603 121.2368 117.653 121.11 120.0577 119.6726 120.2674 107.8928 116.1501 116.6544 101.0958 97.7863 113.8822 93.74 121.4956 116.8112 121.693 95.1153 109.1602 110.7021 115.1176 113.0988 112.3001 110.0061 107.7604 110.1697 111.1874 109.7876 107.8863 110.305 107.7666 108.9894 111.1096 110.5724 108.0088 111.0346 108.9116 109.0563 110.8902 109.7555 107.0923 111.0122 108.9257 108.8345 110.918 110.0046 107.0379 110.4375 110.3582 109.2564 110.4712 109.2921 106.9477</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0011|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0006|-DE/DX =    0.0001|-DE/DX =    0.0014|-DE/DX =    0.0004|-DE/DX =   -0.0014|-DE/DX =    0.001|-DE/DX =   -0.0006|-DE/DX =    0.0006|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">173.6045</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|-0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 10 10 10 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 13 15 16 12 15 16 12 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-179.7644 0.6915 0.6054 -178.9387 -179.9242 0.1771 -0.2945 179.8069 179.637 -0.2084 -0.8179 179.3367 -179.8495 -0.4001 0.0496 179.499 153.3086 -94.1218 44.564 -26.8514 85.7182 -135.5959 -0.5009 179.6682 179.6535 -0.1774 0.809 -179.3683 -179.7428 0.0799 31.1299 -91.2317 152.4583 -27.9189 -145.747 88.6269 14.8738 128.8215 -100.2159 -164.9569 -51.0091 79.9535 -63.6933 57.6723 175.1385 -169.1873 -47.8217 69.6445 59.4679 -179.1665 -61.7003 62.9736 -58.4801 -175.4546 168.3289 46.8752 -70.0993 -59.3175 179.2288 62.2543 -56.3558 -178.7394 64.7066 -175.6498 61.9667 -54.5873 65.041 -57.3425 -173.8966 55.7679 178.1813 -65.4448 175.2144 -62.3723 54.0017 -64.8601 57.5533 173.9273 53.9479 176.3849 -66.294 175.1765 -62.3865 54.9346 -66.7023 55.7348 173.0559 -53.6231 -175.9939 66.5974 -174.8732 62.756 -54.6527 66.8994 -55.4714</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0008|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0007|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">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">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">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">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">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">10</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">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">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">13</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">14</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">15</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">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">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">20</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">21</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">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">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">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">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">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">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">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">17</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">17</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">31</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="H"
                                 id="a1"
                                 x3="-4.331377"
                                 y3="-1.609465"
                                 z3="-0.273746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.278663"
                                 y3="-1.360963"
                                 z3="-0.19939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.884161"
                                 y3="-0.036702"
                                 z3="-0.054552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.321399"
                                 y3="-2.369281"
                                 z3="-0.238434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.534139"
                                 y3="0.309083"
                                 z3="0.036313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-3.636838"
                                 y3="0.743248"
                                 z3="-0.002555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.972352"
                                 y3="-2.053558"
                                 z3="-0.138223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.624427"
                                 y3="-3.404623"
                                 z3="-0.347223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.229262"
                                 y3="-2.842101"
                                 z3="-0.165346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a10"
                                 x3="-1.069565"
                                 y3="1.81105"
                                 z3="0.242776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.159689"
                                 y3="1.729438"
                                 z3="1.151626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.493468"
                                 y3="1.017504"
                                 z3="0.777865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.588592"
                                 y3="-0.722191"
                                 z3="-0.011508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="0.791987"
                                 y3="-0.323056"
                                 z3="0.10183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.626313"
                                 y3="-1.167649"
                                 z3="0.970052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.430344"
                                 y3="-0.07045"
                                 z3="-1.206986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.968598"
                                 y3="-0.490712"
                                 z3="1.22343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.083347"
                                 y3="-1.327157"
                                 z3="1.90393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.792839"
                                 y3="-2.149595"
                                 z3="0.504073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.773512"
                                 y3="0.621298"
                                 z3="-1.016726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.753515"
                                 y3="0.550081"
                                 z3="-1.794449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.558649"
                                 y3="-1.028124"
                                 z3="-1.733752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.683315"
                                 y3="-0.186935"
                                 z3="-0.092736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.57866"
                                 y3="-1.139029"
                                 z3="1.857676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.801339"
                                 y3="0.43951"
                                 z3="1.777981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.239308"
                                 y3="0.765071"
                                 z3="-1.994952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.601289"
                                 y3="1.617053"
                                 z3="-0.593263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.614558"
                                 y3="0.353266"
                                 z3="0.095199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.954177"
                                 y3="-1.130264"
                                 z3="-0.583362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a30"
                                 x3="-0.346824"
                                 y3="2.719618"
                                 z3="-1.223188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a31"
                                 x3="-2.125775"
                                 y3="2.898695"
                                 z3="1.337468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                        </bondArray>
                        <formula concise="C11H16BCl2N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.84139999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C11H14BCl2N.2H/c13-12(14)10-6-2-3-7-11(10)15-8-4-1-5-9-15;;/h2-3,6-7H,1,4-5,8-9H2;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,30,31,14;11;12/E:(4,5)(8,9)(13,14);;/CRV:2.3,3.3,6.3,7.3,10.3,11.3;;/rA:31nHC3C3C3C3HC3HHBH0H0C3NCCCHHCHHCHHHHHHClCl/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;/rC:-4.3314,-1.6095,-.2737;-3.2787,-1.361,-.1994;-2.8842,-.0367,-.0546;-2.3214,-2.3693,-.2384;-1.5341,.3091,.0363;-3.6368,.7432,-.0026;-.9724,-2.0536,-.1382;-2.6244,-3.4046,-.3472;-.2293,-2.8421,-.1653;-1.0696,1.8111,.2428;.1597,1.7294,1.1516;.4935,1.0175,.7779;-.5886,-.7222,-.0115;.792,-.3231,.1018;1.6263,-1.1676,.9701;1.4303,-.0704,-1.207;2.9686,-.4907,1.2234;1.0833,-1.3272,1.9039;1.7928,-2.1496,.5041;2.7735,.6213,-1.0167;.7535,.5501,-1.7944;1.5586,-1.0281,-1.7338;3.6833,-.1869,-.0927;3.5787,-1.139,1.8577;2.8013,.4395,1.778;3.2393,.7651,-1.995;2.6013,1.6171,-.5933;4.6146,.3533,.0952;3.9542,-1.1303,-.5834;-.3468,2.7196,-1.2232;-2.1258,2.8987,1.3375;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</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">19  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                  <module cmlx:templateRef="l601.grossorbpop">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                        </bondArray>
                        <formula concise="C11H16BCl2N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.84139999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C11H14BCl2N.2H/c13-12(14)10-6-2-3-7-11(10)15-8-4-1-5-9-15;;/h2-3,6-7H,1,4-5,8-9H2;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,30,31,14;11;12/E:(4,5)(8,9)(13,14);;/CRV:2.3,3.3,6.3,7.3,10.3,11.3;;/rA:31nHC3C3C3C3HC3HHBH0H0C3NCCCHHCHHCHHHHHHClCl/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;/rC:-4.3172,-1.6064,-.3154;-3.2664,-1.3527,-.2332;-2.8876,-.0377,-.0014;-2.2991,-2.3453,-.3523;-1.5408,.3217,.1046;-3.6504,.7263,.1071;-.955,-2.0167,-.2448;-2.5907,-3.3742,-.5302;-.1983,-2.7875,-.3395;-1.1093,1.8242,.3607;.2472,1.8095,1.0704;.5055,1.0734,.6838;-.5848,-.6935,-.0269;.7989,-.3015,.0782;1.6007,-1.0879,1.0304;1.4633,-.1632,-1.2339;2.9529,-.4193,1.2504;1.0376,-1.1559,1.9635;1.7478,-2.1085,.6498;2.8133,.5216,-1.0729;.804,.4158,-1.8815;1.587,-1.1615,-1.6796;3.6926,-.2289,-.0734;3.5411,-1.0285,1.9414;2.7972,.5533,1.731;3.2985,.5829,-2.0502;2.6498,1.5498,-.7303;4.6304,.308,.089;3.9538,-1.2112,-.4865;-.7167,2.8184,-1.1311;-2.0438,2.7385,1.6327;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.084079 0.000000 2.145455 1.387981 0.000000 2.149497 1.391117 2.407183 0.000000 3.406193 2.428072 1.397957 2.810089 0.000000 2.462637 2.141399 1.085007 3.387010 2.147971 0.000000 3.387911 2.404955 2.776840 1.387822 2.435885 3.861739 0.000000 2.480395 2.152003 3.391125 1.084066 3.894154 4.282874 2.144616 0.000000 4.285047 3.388754 3.861129 2.146897 3.415656 4.946026 1.084293 2.470655 0.000000 4.745166 3.885717 2.600056 4.394153 1.584069 2.779686 3.891404 5.478216 4.752639 0.000000 5.867031 4.903509 3.793128 5.076385 2.518563 4.158326 4.220784 6.122524 4.828911 1.530926 0.000000 5.607040 4.577680 3.635634 4.541732 2.255713 4.210041 3.541870 5.553513 4.055778 1.809853 0.870607 0.000000 3.853266 2.769195 2.394547 2.402730 1.400707 3.381060 1.391206 3.385655 2.152161 2.600788 2.856785 2.194561 0.000000 5.294541 4.210576 3.696791 3.736298 2.421419 4.566484 2.474381 4.615240 2.710895 2.870405 2.396875 1.530764 1.441963 0.000000 6.091169 5.035510 4.723657 4.324526 3.565585 5.631830 3.003480 5.022983 2.828747 4.033931 3.198198 2.447639 2.459658 1.472458 0.000000 6.028379 4.978683 4.523916 4.437887 3.324439 5.360924 3.203481 5.219233 3.232283 3.620897 3.268097 2.474750 2.435774 1.477272 2.449749 0.000000 7.531004 6.461657 5.985369 5.819088 4.696338 6.798707 4.478797 6.529414 4.250451 4.725022 3.510099 2.922133 3.771215 2.455170 1.524419 2.908001 0.000000 5.837028 4.836259 4.529774 4.232156 3.505290 5.381986 3.096522 4.929885 3.081156 4.007330 3.196229 2.625002 2.609146 2.083583 1.091925 3.374934 2.172408 0.000000 6.161864 5.147208 5.118555 4.175834 4.125310 6.121334 2.848513 4.670827 2.286254 4.869527 4.216570 3.416017 2.810878 2.119541 1.099180 2.722752 2.160221 1.771368 0.000000 7.479713 6.417258 5.827635 5.905483 4.514955 6.573655 4.618302 6.683851 4.533981 4.374750 3.582917 2.952319 3.757318 2.461761 2.912832 1.522239 2.510471 3.896971 3.319631 0.000000 5.724367 4.734215 4.167518 4.426220 3.074335 4.887929 3.419065 5.264361 3.693683 3.266702 3.311468 2.665001 2.568818 2.086862 3.372739 1.090606 3.889010 4.160390 3.697351 2.168516 0.000000 6.076048 5.067955 4.909304 4.273710 3.894416 5.846859 3.041636 4.865120 2.761613 4.510760 4.264319 3.427869 2.768929 2.109658 2.711087 1.100251 3.316923 3.684297 2.519647 2.169059 1.772548 0.000000 8.131031 7.051040 6.583419 6.360628 5.265339 7.407029 4.982595 7.041378 4.664348 5.240379 4.163449 3.525173 4.302815 2.898618 2.516412 2.514129 1.528376 3.472347 2.799665 1.528194 3.468326 2.807771 0.000000 8.196353 7.153779 6.788553 6.411124 5.569782 7.626290 5.096191 7.014935 4.720113 5.679944 4.434244 3.900523 4.583570 3.394067 2.144379 3.892101 1.092937 2.506785 2.459792 3.466730 4.918581 4.116805 2.172950 0.000000 7.711485 6.652734 5.972256 6.222057 4.638665 6.651141 4.958631 7.040376 4.941718 4.330499 2.918410 2.572711 4.010299 2.730494 2.148436 3.329140 1.095907 2.464037 3.058649 2.804067 4.128170 4.004665 2.160842 1.760567 0.000000 8.111802 7.081408 6.546035 6.541434 5.303807 7.277410 5.301863 7.256092 5.149099 5.175075 4.533544 3.939022 4.561013 3.400052 3.894159 2.142601 3.466732 4.923907 4.115614 1.092872 2.505784 2.471793 2.173090 4.311459 3.814385 0.000000 7.659864 6.608648 5.806474 6.309258 4.446028 6.408736 5.094192 7.193624 5.203490 3.923857 3.013791 2.612420 3.998766 2.739900 3.340408 2.143768 2.809362 4.144474 4.012653 1.096029 2.453221 3.063014 2.163941 3.818372 2.659464 1.759996 0.000000 9.159100 8.076056 7.526566 7.433241 6.171314 8.291374 6.059127 8.129319 5.751678 5.942816 4.736131 4.237292 5.311785 3.879755 3.466126 3.464475 2.166117 4.308728 3.803072 2.167381 4.305385 3.814455 1.092745 2.530692 2.473287 2.534935 2.477125 0.000000 8.282210 7.226052 6.958243 6.356306 5.734956 7.869488 4.980312 6.892757 4.443616 5.963672 5.028626 4.298754 4.591044 3.331630 2.802328 2.803425 2.155384 3.809106 2.638647 2.155681 3.809807 2.651018 1.097139 2.469468 3.060710 2.468527 3.063100 1.759761 0.000000 5.762645 4.970522 3.761219 5.456647 2.905159 3.810068 4.921498 6.497785 5.685211 1.835254 2.606401 2.798668 3.683817 3.673304 5.030088 3.695032 5.442435 5.333769 5.789625 4.211844 2.940738 4.631171 5.463212 6.509009 5.066501 4.686533 3.619873 6.031798 6.202122 0.000000 5.276500 4.659896 3.330125 5.463545 2.903255 2.992879 5.227112 6.507053 6.150767 1.824054 2.535262 3.189308 4.081859 4.442798 5.318464 5.379324 5.923187 4.976990 6.231808 5.985463 5.084653 6.274041 6.679969 6.743557 5.312217 6.837368 5.387659 7.268807 7.487389 3.066910 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5615426 0.3807025 0.2837899</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">1 6 6 6 6 1 6 1 1 5 1 1 6 7 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 17 17</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000134595 0.000220059 0.000035537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000586393 0.000586296 0.000016253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001318298 -0.001022339 -0.000867682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000286399 -0.000034218 0.000018887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002189070 0.006196705 -0.000035726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000243499 -0.000231433 0.000019512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000508497 0.000465928 0.000171464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000080602 0.000072021 0.000006532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000041687 0.000267237 0.000000720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009493759 0.009365601 0.010631987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012614459 0.007053856 -0.004148778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001948314 -0.011229845 -0.007113173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002742337 0.000171033 -0.000260004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002024358 0.003652565 0.003246521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000666122 -0.000606027 0.001277581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001620474 -0.001521705 -0.002740220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000053978 0.000000099 -0.000198634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010763 -0.000021090 -0.000066394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000266911 0.000455097 -0.000200278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000252419 -0.000488300 0.000059272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001902646 -0.002574922 0.000193318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000167899 -0.000311048 0.000945127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000127937 -0.000008810 -0.000089213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000144742 0.000016444 0.000003930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006883 0.000044870 0.000074806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000158512 0.000020220 0.000019886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000181913 0.000259885 -0.000126903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000057666 -0.000024204 0.000050881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019375 0.000052605 0.000068467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009201381 -0.001062805 0.009383663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008798329 -0.009763774 -0.010377341</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.012614459</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003684768</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1428.85339530</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT68790.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jun  5 17:10:30 2023</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">H C C C C H C H H B H H C N C C C H H C H H C H H H H H H Cl Cl</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.228487 -0.530496 -0.148901 -0.340399 0.667320 0.227858 -0.050245 0.242633 0.191706 -0.735629 0.173194 0.036192 -0.219641 0.074873 -0.050831 -0.170634 -0.499635 0.234632 0.173666 -0.402621 0.097225 0.235490 -0.526661 0.220493 0.176869 0.227360 0.155803 0.216978 0.144534 0.001166 -0.050784</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-10.32552 -10.30128 -10.30006 -10.29716 -10.29557 -10.29372 -10.29075 -10.28991 -10.28876 -9.56534 -9.56443 -7.31213 -7.31116 -7.30602 -7.30541 -7.30508 -7.30459 -6.94043 -1.07784 -0.96980 -0.93087 -0.91668 -0.89489 -0.87685 -0.85979 -0.84843 -0.76406 -0.74320 -0.72836 -0.69876 -0.67071 -0.64450 -0.62589 -0.59550 -0.57384 -0.56743 -0.55880 -0.53727 -0.52900 -0.52375 -0.51621 -0.51160 -0.50090 -0.49515 -0.48348 -0.45801 -0.45198 -0.44969 -0.44477 -0.42700 -0.41550 -0.41504 -0.40988 -0.39226 -0.38351 -0.37504 -0.34407 -0.33576 -0.32881</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="392">0.03391 0.03589 0.04267 0.04474 0.05016 0.05334 0.06125 0.06279 0.07266 0.07570 0.07777 0.08191 0.08626 0.08967 0.09492 0.10246 0.10609 0.10924 0.11878 0.12236 0.12453 0.13102 0.13734 0.13834 0.14471 0.15212 0.15524 0.15698 0.15950 0.16223 0.16625 0.16998 0.17217 0.17570 0.17833 0.17948 0.18331 0.18617 0.18771 0.18875 0.19245 0.19291 0.20264 0.20338 0.20484 0.20641 0.21139 0.21578 0.21712 0.22036 0.22170 0.22386 0.22706 0.23178 0.23607 0.23840 0.24076 0.24603 0.24858 0.25036 0.25576 0.25873 0.26173 0.26423 0.27034 0.27377 0.27564 0.28166 0.28389 0.28980 0.29262 0.29632 0.29983 0.30570 0.30859 0.31386 0.31849 0.32090 0.32442 0.32915 0.33381 0.33607 0.33942 0.34678 0.34816 0.35505 0.36106 0.36318 0.36919 0.37092 0.37651 0.38383 0.38803 0.39407 0.40303 0.41206 0.41279 0.41503 0.42018 0.42873 0.43663 0.44445 0.45267 0.45991 0.46862 0.47411 0.50510 0.51424 0.52760 0.53975 0.55312 0.55532 0.56784 0.57123 0.58564 0.59338 0.59715 0.60395 0.60823 0.62406 0.63032 0.63806 0.64354 0.64502 0.64979 0.65212 0.65827 0.66067 0.66247 0.67900 0.68654 0.68949 0.69740 0.70859 0.71251 0.72267 0.72539 0.72895 0.73605 0.74520 0.75540 0.76234 0.77974 0.78329 0.78825 0.79224 0.79662 0.80161 0.81279 0.82231 0.83097 0.83650 0.84610 0.84966 0.85541 0.85809 0.86266 0.87688 0.88725 0.89098 0.91165 0.91418 0.92150 0.93495 0.93884 0.94844 0.95567 0.96338 0.96498 0.97370 0.98794 0.99149 1.00227 1.00515 1.00999 1.02000 1.03598 1.04092 1.05162 1.05944 1.07025 1.07459 1.09530 1.11487 1.12136 1.13165 1.14947 1.15240 1.17083 1.17458 1.18327 1.19281 1.20728 1.22492 1.23584 1.24556 1.25610 1.26559 1.28156 1.30475 1.31076 1.33792 1.38705 1.40114 1.42109 1.44312 1.45209 1.47500 1.51563 1.52327 1.53331 1.56550 1.58259 1.59231 1.60202 1.60522 1.61375 1.62309 1.63953 1.64708 1.65810 1.66263 1.67446 1.68152 1.69014 1.69641 1.70323 1.71098 1.72432 1.72885 1.73403 1.74251 1.74706 1.76465 1.77100 1.78870 1.79706 1.80642 1.81822 1.82607 1.83780 1.85951 1.87498 1.88391 1.88851 1.88919 1.89895 1.91163 1.92652 1.94190 1.95334 1.97322 1.98657 2.00424 2.01131 2.02423 2.03562 2.05811 2.07066 2.09263 2.10152 2.10560 2.10720 2.12459 2.13624 2.18495 2.19719 2.20214 2.23738 2.25048 2.26320 2.27687 2.29560 2.31025 2.34730 2.34921 2.36285 2.37271 2.39029 2.39788 2.41640 2.42529 2.43169 2.45005 2.47084 2.47781 2.47787 2.49310 2.51213 2.53894 2.54899 2.55780 2.56960 2.57842 2.59831 2.61863 2.63808 2.65212 2.66278 2.67710 2.69953 2.71015 2.71937 2.74568 2.75805 2.76375 2.77903 2.79741 2.80761 2.81667 2.83206 2.83576 2.84073 2.84223 2.85904 2.87708 2.88616 2.89431 2.90614 2.93452 2.94528 2.94781 2.95395 2.96300 2.97385 2.97850 2.99699 3.02750 3.04959 3.06452 3.06975 3.10561 3.13168 3.14127 3.17704 3.22121 3.23966 3.25305 3.29522 3.32858 3.37145 3.42334 3.48100 3.50987 3.53047 3.56061 3.64796 3.66203 3.66459 3.68760 3.81087 3.86770 3.88889 3.92698 3.93103 3.97394 4.03336 4.05564 4.14915 4.21347 4.22877 4.25808 4.27479 4.36177 4.44025 4.58190 4.92255 4.95625 5.05557 9.95303 10.00440 14.54549 23.74064 23.98242 24.05025 24.07085 24.07786 24.09439 24.10421 24.11472 24.20157 24.23304 24.32673 26.12097 26.16639 26.26589 26.37861 26.63772 26.81932 35.72307 216.04729 216.10046</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">-0.38351 -0.37504 -0.34407 -0.33576 -0.32881 0.03391 0.03589 0.04267 0.04474 0.05016</array>
                        <matrix cols="10"
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                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5   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">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   H  1S</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">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</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">8   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">9   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">10  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">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  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">13  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">14  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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  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>
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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>
                           <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">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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5S</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>
                           <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>
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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">5S</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">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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">3PY</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">21  H  1S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  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">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">H C C C C H C H H B H H C N C C C H H C H H C H H H H H H Cl Cl</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.227986 -0.506453 -0.380605 -0.392270 0.799997 0.231052 -0.078167 0.241335 0.197469 -0.828538 0.232635 0.005290 -0.079788 0.096491 -0.094596 -0.265625 -0.436406 0.240225 0.174200 -0.369527 0.155584 0.209587 -0.501745 0.219493 0.174489 0.228068 0.166267 0.219336 0.144691 -0.001116 -0.029357</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>
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                        <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">-0.383508 -0.375042 -0.344071 -0.335761 -0.328807 0.033915 0.035887 0.042671 0.044741 0.050157</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">2.150873 2.393958 1.360694 1.340303 1.642596 1.217343 0.160425 1.180695 0.221509 0.189188</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.424488967452D+03</scalar>
                  </module>
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.3957 -5.8830 -0.2538</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.3482</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.0301 -114.5293 -109.2081</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.4363 3.0209 -0.2107</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.8924 -7.6068 -2.2856 7.4363 3.0209 -0.2107</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">63.0781 -175.6457 -17.0365 38.1052 -56.6456 -12.1532 42.3935 -43.8603 -10.2915 1.2357</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2811.3442 -2119.5699 -710.3109 228.6599 91.6686 258.9099 -53.6515 65.2946 -77.6458 -836.4735 -636.4633 -484.6096 -25.8780 46.2928 61.1637</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.406E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">0.002643</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.354751,-5.655455,-1.6992959,5.5287207,2.2459317,-0.1566724</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H16B1Cl2N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.7294128 -2.3145457 -0.0998415</array>
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                        x3="-4.31723145"
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002188 -0.000002281 -0.000000475</array>
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                        <array dataType="xsd:double" id="a1.6" size="3">0.000005124 -0.000001422 0.000000093</array>
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                        <array dataType="xsd:double" id="a1.7" size="3">0.000000004 -0.000000841 -0.000000565</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002003 0.000001049 0.000001223</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.012485869 -0.000122024 0.006540024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.014204035 0.005083726 -0.003912597</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011565 0.000000829 -0.000001682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.001327609 0.006158754 0.002702028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001996 0.000012273 -0.000003805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004253 0.000002105 0.000000125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001373 0.000001201 0.000001062</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000329 -0.000000738 0.000001423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001403 -0.000001542 0.000001220</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.19" size="3">0.000000340 0.000003464 -0.000000870</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003933 -0.000007216 0.000003361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004538 -0.000001360 -0.000000218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001623 -0.000001077 0.000001031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001281 0.000000120 -0.000000050</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000236 -0.000000203 0.000001728</array>
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="-3.26644987"
                        y3="-1.35273591"
                        z3="-0.23322387"/>
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                        x3="-2.88763676"
                        y3="-0.0377224"
                        z3="-0.00142256"/>
                  <atom elementType="C"
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                        x3="-2.29908535"
                        y3="-2.34533045"
                        z3="-0.35225273"/>
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                        id="a5"
                        x3="-1.54083674"
                        y3="0.32167679"
                        z3="0.10461664"/>
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                        id="a6"
                        x3="-3.65035238"
                        y3="0.72629393"
                        z3="0.10713315"/>
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                        id="a7"
                        x3="-0.95500813"
                        y3="-2.01674566"
                        z3="-0.24484003"/>
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                        id="a8"
                        x3="-2.59065239"
                        y3="-3.37417673"
                        z3="-0.53019527"/>
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                        id="a9"
                        x3="-0.19825141"
                        y3="-2.78748731"
                        z3="-0.33953487"/>
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                        x3="-1.10927969"
                        y3="1.82415646"
                        z3="0.36071598"/>
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                        x3="0.24715169"
                        y3="1.80948541"
                        z3="1.07037276"/>
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                        id="a12"
                        x3="0.50553433"
                        y3="1.07344719"
                        z3="0.68379555"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.58478648"
                        y3="-0.69353349"
                        z3="-0.02689401"/>
                  <atom elementType="N"
                        id="a14"
                        x3="0.79887238"
                        y3="-0.30148895"
                        z3="0.07820368"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.6007218"
                        y3="-1.08788002"
                        z3="1.03044256"/>
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                        id="a16"
                        x3="1.46333894"
                        y3="-0.16321123"
                        z3="-1.23393058"/>
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                        id="a17"
                        x3="2.95290295"
                        y3="-0.41925439"
                        z3="1.25044313"/>
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                        id="a18"
                        x3="1.03762319"
                        y3="-1.15587379"
                        z3="1.9635006"/>
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                        id="a19"
                        x3="1.74782001"
                        y3="-2.10849224"
                        z3="0.64977146"/>
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                        id="a20"
                        x3="2.81328431"
                        y3="0.52156767"
                        z3="-1.07287848"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.80395121"
                        y3="0.41583022"
                        z3="-1.88149496"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.58695923"
                        y3="-1.16153101"
                        z3="-1.67960856"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.69261323"
                        y3="-0.22887809"
                        z3="-0.07338395"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.54107062"
                        y3="-1.02845443"
                        z3="1.94141695"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.79720024"
                        y3="0.5533046"
                        z3="1.73096238"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.29845642"
                        y3="0.58294038"
                        z3="-2.05022781"/>
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                        id="a27"
                        x3="2.64983671"
                        y3="1.54978857"
                        z3="-0.73034843"/>
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                        id="a28"
                        x3="4.63044244"
                        y3="0.30797869"
                        z3="0.08895483"/>
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                        id="a29"
                        x3="3.95377584"
                        y3="-1.21116065"
                        z3="-0.48645549"/>
                  <atom elementType="Cl"
                        id="a30"
                        x3="-0.71668205"
                        y3="2.81843051"
                        z3="-1.13107659"/>
                  <atom elementType="Cl"
                        id="a31"
                        x3="-2.04376959"
                        y3="2.73848232"
                        z3="1.63268614"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
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                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.84139999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H14BCl2N.2H/c13-12(14)10-6-2-3-7-11(10)15-8-4-1-5-9-15;;/h2-3,6-7H,1,4-5,8-9H2;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,30,31,14;11;12/E:(4,5)(8,9)(13,14);;/CRV:2.3,3.3,6.3,7.3,10.3,11.3;;/rA:31nHC3C3C3C3HC3HHBH0H0C3NCCCHHCHHCHHHHHHClCl/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;/rC:-4.3172,-1.6064,-.3154;-3.2664,-1.3527,-.2332;-2.8876,-.0377,-.0014;-2.2991,-2.3453,-.3523;-1.5408,.3217,.1046;-3.6504,.7263,.1071;-.955,-2.0167,-.2448;-2.5907,-3.3742,-.5302;-.1983,-2.7875,-.3395;-1.1093,1.8242,.3607;.2472,1.8095,1.0704;.5055,1.0734,.6838;-.5848,-.6935,-.0269;.7989,-.3015,.0782;1.6007,-1.0879,1.0304;1.4633,-.1632,-1.2339;2.9529,-.4193,1.2504;1.0376,-1.1559,1.9635;1.7478,-2.1085,.6498;2.8133,.5216,-1.0729;.804,.4158,-1.8815;1.587,-1.1615,-1.6796;3.6926,-.2289,-.0734;3.5411,-1.0285,1.9414;2.7972,.5533,1.731;3.2985,.5829,-2.0502;2.6498,1.5498,-.7303;4.6304,.308,.089;3.9538,-1.2112,-.4865;-.7167,2.8184,-1.1311;-2.0438,2.7385,1.6327;</scalar>
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            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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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-IRENE4704</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">cl_benzopiperidine</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-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/GenECPFreq</scalar>
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            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
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                        id="a3"
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                        id="a4"
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                        id="a5"
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                        id="a6"
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                  </atom>
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                        id="a7"
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                        id="a8"
                        x3="-2.590652"
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                     </property>
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                        id="a9"
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                  </atom>
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                        id="a10"
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                        id="a11"
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                        id="a17"
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                        y3="-1.155874"
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                        id="a23"
                        x3="3.692613"
                        y3="-0.228878"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="3.541071"
                        y3="-1.028454"
                        z3="1.941417">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="2.7972"
                        y3="0.553305"
                        z3="1.730962">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="3.298456"
                        y3="0.58294"
                        z3="-2.050228">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="2.649837"
                        y3="1.549789"
                        z3="-0.730348">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="4.630442"
                        y3="0.307979"
                        z3="0.088955">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="3.953776"
                        y3="-1.211161"
                        z3="-0.486455">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a30"
                        x3="-0.716682"
                        y3="2.818431"
                        z3="-1.131077">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a31"
                        x3="-2.04377"
                        y3="2.738482"
                        z3="1.632686">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
               </bondArray>
               <formula concise="C11H16BCl2N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.84139999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H14BCl2N.2H/c13-12(14)10-6-2-3-7-11(10)15-8-4-1-5-9-15;;/h2-3,6-7H,1,4-5,8-9H2;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,30,31,14;11;12/E:(4,5)(8,9)(13,14);;/CRV:2.3,3.3,6.3,7.3,10.3,11.3;;/rA:31nHC3C3C3C3HC3HHBH0H0C3NCCCHHCHHCHHHHHHClCl/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;/rC:-4.3172,-1.6064,-.3154;-3.2664,-1.3527,-.2332;-2.8876,-.0377,-.0014;-2.2991,-2.3453,-.3523;-1.5408,.3217,.1046;-3.6504,.7263,.1071;-.955,-2.0167,-.2448;-2.5907,-3.3742,-.5302;-.1983,-2.7875,-.3395;-1.1093,1.8242,.3607;.2472,1.8095,1.0704;.5055,1.0734,.6838;-.5848,-.6935,-.0269;.7989,-.3015,.0782;1.6007,-1.0879,1.0304;1.4633,-.1632,-1.2339;2.9529,-.4193,1.2504;1.0376,-1.1559,1.9635;1.7478,-2.1085,.6498;2.8133,.5216,-1.0729;.804,.4158,-1.8815;1.587,-1.1615,-1.6796;3.6926,-.2289,-.0734;3.5411,-1.0285,1.9414;2.7972,.5533,1.731;3.2985,.5829,-2.0502;2.6498,1.5498,-.7303;4.6304,.308,.089;3.9538,-1.2112,-.4865;-.7167,2.8184,-1.1311;-2.0438,2.7385,1.6327;</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">cl_benzopiperidine</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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.0841 1.388 1.3911 1.398 1.085 1.3878 1.0841 1.5841 1.4007 1.0843 1.3912 1.5309 1.8353 1.8241 0.8706 1.5308 1.442 1.4725 1.4773 1.5244 1.0919 1.0992 1.5222 1.0906 1.1003 1.5284 1.0929 1.0959 1.5282 1.0929 1.096 1.0927 1.0971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">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|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|frozen, calculate D2E/DX2 analyt|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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 12 12 12 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 13 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">119.9248 120.0401 120.0341 121.2771 119.4717 119.2496 119.8618 120.2779 119.8603 121.2368 117.653 121.11 120.0577 119.6726 120.2674 107.8928 116.1501 116.6544 101.0958 97.7863 113.8822 93.74 121.4956 116.8112 121.693 95.1153 109.1602 110.7021 115.1176 113.0988 112.3001 110.0061 107.7604 110.1697 111.1874 109.7876 107.8863 110.305 107.7666 108.9894 111.1096 110.5724 108.0088 111.0346 108.9116 109.0563 110.8902 109.7555 107.0923 111.0122 108.9257 108.8345 110.918 110.0046 107.0379 110.4375 110.3582 109.2564 110.4712 109.2921 106.9477</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">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>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">173.6045</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">183.659</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 10 10 10 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 13 15 16 12 15 16 12 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-179.7644 0.6915 0.6054 -178.9387 -179.9242 0.1771 -0.2945 179.8069 179.637 -0.2084 -0.8179 179.3367 -179.8495 -0.4001 0.0496 179.499 153.3086 -94.1218 44.564 -26.8514 85.7182 -135.5959 -0.5009 179.6682 179.6535 -0.1774 0.809 -179.3683 -179.7428 0.0799 31.1299 -91.2317 152.4583 -27.9189 -145.747 88.6269 14.8738 128.8215 -100.2159 -164.9569 -51.0091 79.9535 -63.6933 57.6723 175.1385 -169.1873 -47.8217 69.6445 59.4679 -179.1665 -61.7003 62.9736 -58.4801 -175.4546 168.3289 46.8752 -70.0993 -59.3175 179.2288 62.2543 -56.3558 -178.7394 64.7066 -175.6498 61.9667 -54.5873 65.041 -57.3425 -173.8966 55.7679 178.1813 -65.4448 175.2144 -62.3723 54.0017 -64.8601 57.5533 173.9273 53.9479 176.3849 -66.294 175.1765 -62.3865 54.9346 -66.7023 55.7348 173.0559 -53.6231 -175.9939 66.5974 -174.8732 62.756 -54.6527 66.8994 -55.4714 -172.8801</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">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|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="192">0.00252 0.00408 0.00479 0.00506 0.00689 0.01206 0.01372 0.01543 0.01710 0.01766 0.01971 0.02113 0.02321 0.02461 0.02571 0.02776 0.02789 0.02912 0.03071 0.03734 0.03890 0.03899 0.03982 0.04056 0.04372 0.04655 0.05135 0.05431 0.05760 0.06085 0.06916 0.06954 0.07079 0.07368 0.07803 0.08020 0.08213 0.09205 0.10202 0.10567 0.10937 0.11134 0.11401 0.11918 0.12071 0.12303 0.12694 0.16132 0.17306 0.17765 0.18209 0.19096 0.19511 0.19621 0.20757 0.22267 0.24292 0.25789 0.26188 0.26568 0.26739 0.29219 0.30544 0.30674 0.32775 0.32815 0.33083 0.33183 0.33325 0.33980 0.34056 0.34223 0.34345 0.34702 0.35040 0.35896 0.36103 0.36272 0.36471 0.39672 0.42578 0.46895 0.48174 0.51488 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 64.33 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 1</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00029165 0.00000006 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000004 0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="192">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="192">2.04861 2.62290 2.62883 2.64175 2.05037 2.62260 2.04859 2.99346 2.64695 2.04902 2.62900 2.89303 3.46813 3.44696 1.64521 2.89272 2.72491 2.78254 2.79164 2.88074 2.06344 2.07715 2.87662 2.06095 2.07917 2.88821 2.06535 2.07096 2.88787 2.06523 2.07120 2.06499 2.07329 2.09308 2.09509 2.09499 2.11669 2.08518 2.08130 2.09198 2.09924 2.09196 2.11598 2.05343 2.11377 2.09540 2.08868 2.09906 1.88308 2.02720 2.03600 1.76445 1.70669 1.98762 1.63607 2.12050 2.03874 2.12394 1.66007 1.90521 1.93212 2.00918 1.97395 1.96001 1.91997 1.88077 1.92282 1.94059 1.91615 1.88297 1.92519 1.88088 1.90222 1.93923 1.92985 1.88511 1.93792 1.90087 1.90339 1.93540 1.91559 1.86911 1.93753 1.90111 1.89952 1.93588 1.91994 1.86816 1.92750 1.92611 1.90688 1.92809 1.90751 1.86659 3.02997 3.20545 -3.13748 0.01207 0.01057 -3.12307 -3.14027 0.00309 -0.00514 3.13822 3.13526 -0.00364 -0.01428 3.13002 -3.13897 -0.00698 0.00087 3.13285 2.67574 -1.64274 0.77779 -0.46865 1.49606 -2.36660 -0.00874 3.13580 3.13555 -0.00310 0.01412 -3.13057 -3.13710 0.00139 0.54332 -1.59229 2.66090 -0.48728 -2.54376 1.54683 0.25960 2.24836 -1.74910 -2.87904 -0.89028 1.39545 -1.11166 1.00657 3.05674 -2.95288 -0.83465 1.21553 1.03791 -3.12705 -1.07687 1.09910 -1.02067 -3.06226 2.93789 0.81813 -1.22346 -1.03529 3.12813 1.08654 -0.98359 -3.11959 1.12934 -3.06567 1.08152 -0.95273 1.13518 -1.00082 -3.03507 0.97333 3.10985 -1.14223 3.05807 -1.08860 0.94251 -1.13202 1.00449 3.03560 0.94157 3.07850 -1.15705 3.05741 -1.08885 0.95879 -1.16417 0.97276 3.02039 -0.93590 -3.07167 1.16234 -3.05211 1.09530 -0.95387 1.16761 -0.96816 -3.01733</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="192">0.00000 0.00009 0.00011 -0.00002 0.00000 0.00002 0.00000 0.00030 -0.00056 -0.00000 -0.00009 -0.01303 0.00002 0.00000 0.00575 -0.00700 -0.00076 0.00002 0.00007 0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00006 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00003 -0.00010 0.00004 0.00005 -0.00004 0.00002 0.00002 0.00039 -0.00006 -0.00033 0.00012 -0.00024 0.00012 0.00115 -0.00023 -0.00014 -0.00020 -0.00058 0.00008 0.00142 0.00040 -0.00136 0.00096 -0.00056 0.00059 -0.00023 -0.00001 0.00033 -0.00016 0.00003 -0.00001 -0.00001 -0.00005 0.00003 0.00000 0.00011 -0.00008 0.00002 0.00001 -0.00008 0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00008 0.00004 0.00000 -0.00003 0.00007 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00008 -0.00036 -0.00004 0.00007 0.00003 0.00014 -0.00001 0.00003 -0.00009 -0.00005 0.00029 0.00014 0.00018 0.00003 0.00008 -0.00003 0.00004 -0.00007 -0.00039 -0.00001 -0.00035 -0.00024 0.00015 -0.00019 -0.00027 -0.00019 -0.00042 -0.00035 0.00022 0.00014 0.00010 0.00002 -0.00006 -0.00019 -0.00006 -0.00039 -0.00024 -0.00045 -0.00079 -0.00042 -0.00034 -0.00071 -0.00035 -0.00026 -0.00006 -0.00010 -0.00011 0.00029 0.00024 0.00023 -0.00003 -0.00008 -0.00009 0.00042 0.00039 0.00040 -0.00022 -0.00025 -0.00023 -0.00007 -0.00010 -0.00008 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00009 0.00004 0.00005 0.00007 0.00001 0.00003 0.00005 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00004 0.00001 0.00002 0.00003 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="192">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 0.00000 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 0.00000 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="192">0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00008 0.00001 0.00000 -0.00001 0.00000 0.00008 -0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00009 0.00000 -0.00010 0.00003 -0.00002 -0.00001 -0.00001 -0.00013 -0.00002 0.00019 -0.00006 0.00008 -0.00032 0.00002 -0.00003 0.00001 -0.00003 -0.00045 0.00042 -0.00000 0.00007 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00005 0.00000 0.00003 -0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00004 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00000 0.00011 0.00040 0.00006 0.00004 0.00006 0.00004 -0.00000 -0.00004 -0.00000 -0.00004 0.00005 -0.00006 0.00007 -0.00004 -0.00007 -0.00005 -0.00004 -0.00001 -0.00042 -0.00026 -0.00032 -0.00030 -0.00014 -0.00020 0.00001 0.00009 -0.00010 -0.00002 0.00004 -0.00004 0.00007 -0.00001 0.00051 0.00056 0.00045 -0.00033 -0.00018 -0.00010 0.00005 -0.00048 -0.00042 0.00013 -0.00040 -0.00034 -0.00021 -0.00023 -0.00025 0.00009 0.00007 0.00005 -0.00001 -0.00003 -0.00004 -0.00039 -0.00044 -0.00045 -0.00016 -0.00021 -0.00022 -0.00011 -0.00015 -0.00017 0.00011 0.00013 0.00014 0.00011 0.00013 0.00014 0.00015 0.00017 0.00018 0.00009 0.00005 0.00007 0.00012 0.00007 0.00010 0.00012 0.00008 0.00010 -0.00009 -0.00007 -0.00009 -0.00010 -0.00007 -0.00009 -0.00013 -0.00010 -0.00012 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="192">0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00008 0.00001 0.00000 -0.00001 -0.00000 0.00008 -0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00009 0.00000 -0.00010 0.00003 -0.00002 -0.00001 -0.00001 -0.00013 -0.00002 0.00019 -0.00006 0.00008 -0.00032 0.00002 -0.00003 0.00001 -0.00003 -0.00045 0.00042 -0.00000 0.00007 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00005 0.00000 0.00003 -0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00004 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00000 0.00011 0.00040 0.00006 0.00004 0.00006 0.00004 -0.00000 -0.00004 -0.00000 -0.00004 0.00005 -0.00006 0.00007 -0.00004 -0.00007 -0.00005 -0.00004 -0.00001 -0.00042 -0.00026 -0.00032 -0.00030 -0.00014 -0.00020 0.00001 0.00009 -0.00010 -0.00002 0.00004 -0.00004 0.00007 -0.00001 0.00051 0.00056 0.00045 -0.00033 -0.00018 -0.00010 0.00005 -0.00048 -0.00042 0.00013 -0.00040 -0.00034 -0.00021 -0.00023 -0.00025 0.00009 0.00007 0.00005 -0.00001 -0.00003 -0.00004 -0.00039 -0.00044 -0.00045 -0.00016 -0.00021 -0.00022 -0.00011 -0.00015 -0.00017 0.00011 0.00013 0.00014 0.00011 0.00013 0.00014 0.00015 0.00017 0.00018 0.00009 0.00005 0.00007 0.00012 0.00007 0.00010 0.00012 0.00008 0.00010 -0.00009 -0.00007 -0.00009 -0.00010 -0.00007 -0.00009 -0.00013 -0.00010 -0.00012 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="192">2.04861 2.62293 2.62882 2.64172 2.05037 2.62262 2.04859 2.99354 2.64697 2.04902 2.62899 2.89303 3.46821 3.44696 1.64521 2.89272 2.72488 2.78253 2.79161 2.88074 2.06345 2.07716 2.87662 2.06092 2.07919 2.88821 2.06535 2.07096 2.88788 2.06523 2.07119 2.06499 2.07329 2.09308 2.09508 2.09501 2.11667 2.08517 2.08133 2.09198 2.09923 2.09197 2.11608 2.05344 2.11367 2.09543 2.08866 2.09905 1.88307 2.02707 2.03598 1.76465 1.70663 1.98770 1.63576 2.12052 2.03871 2.12396 1.66004 1.90475 1.93253 2.00918 1.97402 1.96000 1.91998 1.88078 1.92284 1.94056 1.91617 1.88295 1.92517 1.88089 1.90224 1.93927 1.92981 1.88511 1.93795 1.90086 1.90340 1.93537 1.91560 1.86910 1.93749 1.90113 1.89952 1.93586 1.91998 1.86817 1.92753 1.92609 1.90689 1.92810 1.90748 1.86659 3.03008 3.20585 -3.13742 0.01211 0.01063 -3.12303 -3.14027 0.00305 -0.00514 3.13818 3.13531 -0.00370 -0.01420 3.12997 -3.13904 -0.00703 0.00083 3.13284 2.67532 -1.64299 0.77747 -0.46895 1.49593 -2.36680 -0.00873 3.13589 3.13544 -0.00312 0.01416 -3.13061 -3.13704 0.00138 0.54383 -1.59173 2.66135 -0.48760 -2.54395 1.54673 0.25965 2.24788 -1.74952 -2.87891 -0.89068 1.39511 -1.11187 1.00634 3.05649 -2.95279 -0.83458 1.21558 1.03790 -3.12707 -1.07692 1.09871 -1.02111 -3.06271 2.93773 0.81792 -1.22369 -1.03539 3.12798 1.08638 -0.98348 -3.11946 1.12948 -3.06555 1.08165 -0.95259 1.13533 -1.00065 -3.03489 0.97343 3.10990 -1.14215 3.05818 -1.08853 0.94260 -1.13190 1.00457 3.03570 0.94148 3.07843 -1.15713 3.05731 -1.08892 0.95870 -1.16430 0.97265 3.02028 -0.93590 -3.07167 1.16235 -3.05209 1.09532 -0.95384 1.16761 -0.96816 -3.01732</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">0.000017 0.000003 0.001203 0.000292</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">-1.998689e-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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.0841 1.388 1.3911 1.398 1.085 1.3878 1.0841 1.5841 1.4007 1.0843 1.3912 1.5309 1.8353 1.8241 0.8706 1.5308 1.442 1.4725 1.4773 1.5244 1.0919 1.0992 1.5222 1.0906 1.1003 1.5284 1.0929 1.0959 1.5282 1.0929 1.096 1.0927 1.0971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0006|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.013|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0057|-DE/DX =   -0.007|-DE/DX =   -0.0008|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 12 12 12 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 13 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">119.9248 120.0401 120.0341 121.2771 119.4717 119.2496 119.8618 120.2779 119.8603 121.2368 117.653 121.11 120.0577 119.6726 120.2674 107.8928 116.1501 116.6544 101.0958 97.7863 113.8822 93.74 121.4956 116.8112 121.693 95.1153 109.1602 110.7021 115.1176 113.0988 112.3001 110.0061 107.7604 110.1697 111.1874 109.7876 107.8863 110.305 107.7666 108.9894 111.1096 110.5724 108.0088 111.0346 108.9116 109.0563 110.8902 109.7555 107.0923 111.0122 108.9257 108.8345 110.918 110.0046 107.0379 110.4375 110.3582 109.2564 110.4712 109.2921 106.9477</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0011|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0006|-DE/DX =    0.0001|-DE/DX =    0.0014|-DE/DX =    0.0004|-DE/DX =   -0.0014|-DE/DX =    0.001|-DE/DX =   -0.0006|-DE/DX =    0.0006|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">173.6045</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|-0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 10 10 10 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 13 15 16 12 15 16 12 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-179.7644 0.6915 0.6054 -178.9387 -179.9242 0.1771 -0.2945 179.8069 179.637 -0.2084 -0.8179 179.3367 -179.8495 -0.4001 0.0496 179.499 153.3086 -94.1218 44.564 -26.8514 85.7182 -135.5959 -0.5009 179.6682 179.6535 -0.1774 0.809 -179.3683 -179.7428 0.0799 31.1299 -91.2317 152.4583 -27.9189 -145.747 88.6269 14.8738 128.8215 -100.2159 -164.9569 -51.0091 79.9535 -63.6933 57.6723 175.1385 -169.1873 -47.8217 69.6445 59.4679 -179.1665 -61.7003 62.9736 -58.4801 -175.4546 168.3289 46.8752 -70.0993 -59.3175 179.2288 62.2543 -56.3558 -178.7394 64.7066 -175.6498 61.9667 -54.5873 65.041 -57.3425 -173.8966 55.7679 178.1813 -65.4448 175.2144 -62.3723 54.0017 -64.8601 57.5533 173.9273 53.9479 176.3849 -66.294 175.1765 -62.3865 54.9346 -66.7023 55.7348 173.0559 -53.6231 -175.9939 66.5974 -174.8732 62.756 -54.6527 66.8994 -55.4714</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0008|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0007|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="496">0.000000 1.084079 0.000000 2.145455 1.387981 0.000000 2.149497 1.391117 2.407183 0.000000 3.406193 2.428072 1.397957 2.810089 0.000000 2.462637 2.141399 1.085007 3.387010 2.147971 0.000000 3.387911 2.404955 2.776840 1.387822 2.435885 3.861739 0.000000 2.480395 2.152003 3.391125 1.084066 3.894154 4.282874 2.144616 0.000000 4.285047 3.388754 3.861129 2.146897 3.415656 4.946026 1.084293 2.470655 0.000000 4.745166 3.885717 2.600056 4.394153 1.584069 2.779686 3.891404 5.478216 4.752639 0.000000 5.867031 4.903509 3.793128 5.076385 2.518563 4.158326 4.220784 6.122524 4.828911 1.530926 0.000000 5.607040 4.577680 3.635634 4.541732 2.255713 4.210041 3.541870 5.553513 4.055778 1.809853 0.870607 0.000000 3.853266 2.769195 2.394547 2.402730 1.400707 3.381060 1.391206 3.385655 2.152161 2.600788 2.856785 2.194561 0.000000 5.294541 4.210576 3.696791 3.736298 2.421419 4.566484 2.474381 4.615240 2.710895 2.870405 2.396875 1.530764 1.441963 0.000000 6.091169 5.035510 4.723657 4.324526 3.565585 5.631830 3.003480 5.022983 2.828747 4.033931 3.198198 2.447639 2.459658 1.472458 0.000000 6.028379 4.978683 4.523916 4.437887 3.324439 5.360924 3.203481 5.219233 3.232283 3.620897 3.268097 2.474750 2.435774 1.477272 2.449749 0.000000 7.531004 6.461657 5.985369 5.819088 4.696338 6.798707 4.478797 6.529414 4.250451 4.725022 3.510099 2.922133 3.771215 2.455170 1.524419 2.908001 0.000000 5.837028 4.836259 4.529774 4.232156 3.505290 5.381986 3.096522 4.929885 3.081156 4.007330 3.196229 2.625002 2.609146 2.083583 1.091925 3.374934 2.172408 0.000000 6.161864 5.147208 5.118555 4.175834 4.125310 6.121334 2.848513 4.670827 2.286254 4.869527 4.216570 3.416017 2.810878 2.119541 1.099180 2.722752 2.160221 1.771368 0.000000 7.479713 6.417258 5.827635 5.905483 4.514955 6.573655 4.618302 6.683851 4.533981 4.374750 3.582917 2.952319 3.757318 2.461761 2.912832 1.522239 2.510471 3.896971 3.319631 0.000000 5.724367 4.734215 4.167518 4.426220 3.074335 4.887929 3.419065 5.264361 3.693683 3.266702 3.311468 2.665001 2.568818 2.086862 3.372739 1.090606 3.889010 4.160390 3.697351 2.168516 0.000000 6.076048 5.067955 4.909304 4.273710 3.894416 5.846859 3.041636 4.865120 2.761613 4.510760 4.264319 3.427869 2.768929 2.109658 2.711087 1.100251 3.316923 3.684297 2.519647 2.169059 1.772548 0.000000 8.131031 7.051040 6.583419 6.360628 5.265339 7.407029 4.982595 7.041378 4.664348 5.240379 4.163449 3.525173 4.302815 2.898618 2.516412 2.514129 1.528376 3.472347 2.799665 1.528194 3.468326 2.807771 0.000000 8.196353 7.153779 6.788553 6.411124 5.569782 7.626290 5.096191 7.014935 4.720113 5.679944 4.434244 3.900523 4.583570 3.394067 2.144379 3.892101 1.092937 2.506785 2.459792 3.466730 4.918581 4.116805 2.172950 0.000000 7.711485 6.652734 5.972256 6.222057 4.638665 6.651141 4.958631 7.040376 4.941718 4.330499 2.918410 2.572711 4.010299 2.730494 2.148436 3.329140 1.095907 2.464037 3.058649 2.804067 4.128170 4.004665 2.160842 1.760567 0.000000 8.111802 7.081408 6.546035 6.541434 5.303807 7.277410 5.301863 7.256092 5.149099 5.175075 4.533544 3.939022 4.561013 3.400052 3.894159 2.142601 3.466732 4.923907 4.115614 1.092872 2.505784 2.471793 2.173090 4.311459 3.814385 0.000000 7.659864 6.608648 5.806474 6.309258 4.446028 6.408736 5.094192 7.193624 5.203490 3.923857 3.013791 2.612420 3.998766 2.739900 3.340408 2.143768 2.809362 4.144474 4.012653 1.096029 2.453221 3.063014 2.163941 3.818372 2.659464 1.759996 0.000000 9.159100 8.076056 7.526566 7.433241 6.171314 8.291374 6.059127 8.129319 5.751678 5.942816 4.736131 4.237292 5.311785 3.879755 3.466126 3.464475 2.166117 4.308728 3.803072 2.167381 4.305385 3.814455 1.092745 2.530692 2.473287 2.534935 2.477125 0.000000 8.282210 7.226052 6.958243 6.356306 5.734956 7.869488 4.980312 6.892757 4.443616 5.963672 5.028626 4.298754 4.591044 3.331630 2.802328 2.803425 2.155384 3.809106 2.638647 2.155681 3.809807 2.651018 1.097139 2.469468 3.060710 2.468527 3.063100 1.759761 0.000000 5.762645 4.970522 3.761219 5.456647 2.905159 3.810068 4.921498 6.497785 5.685211 1.835254 2.606401 2.798668 3.683817 3.673304 5.030088 3.695032 5.442435 5.333769 5.789625 4.211844 2.940738 4.631171 5.463212 6.509009 5.066501 4.686533 3.619873 6.031798 6.202122 0.000000 5.276500 4.659896 3.330125 5.463545 2.903255 2.992879 5.227112 6.507053 6.150767 1.824054 2.535262 3.189308 4.081859 4.442798 5.318464 5.379324 5.923187 4.976990 6.231808 5.985463 5.084653 6.274041 6.679969 6.743557 5.312217 6.837368 5.387659 7.268807 7.487389 3.066910 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5615426 0.3807025 0.2837899</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">-1428.85339530</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=1111111111111111111111111111111</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    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  0 Test12= 2.61D-14 1.04D-09 XBig12= 9.04D+01 3.68D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    93 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  1 Test12= 2.61D-14 1.04D-09 XBig12= 7.72D+00 4.22D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  2 Test12= 2.61D-14 1.04D-09 XBig12= 1.89D-01 6.16D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  3 Test12= 2.61D-14 1.04D-09 XBig12= 2.14D-03 5.13D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  4 Test12= 2.61D-14 1.04D-09 XBig12= 1.93D-05 5.10D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  5 Test12= 2.61D-14 1.04D-09 XBig12= 2.01D-07 4.10D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  6 Test12= 2.61D-14 1.04D-09 XBig12= 1.75D-09 3.12D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">34 vectors produced by pass  7 Test12= 2.61D-14 1.04D-09 XBig12= 1.22D-11 2.99D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.61D-14 1.04D-09 XBig12= 7.79D-14 2.17D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  9 Test12= 2.61D-14 1.04D-09 XBig12= 4.65D-16 1.68D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   687 with    96 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      199.79 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">-0.383508 -0.375042 -0.344071 -0.335761 -0.328807 0.033915 0.035887 0.042672 0.044741 0.050157</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">2.150873 2.393958 1.360694 1.340303 1.642596 1.217343 0.160425 1.180695 0.221509 0.189188</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.424488967659D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT41173.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jun  5 17:16:25 2023</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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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">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>
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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">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  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">20  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">21  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">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>
                           <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">23  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>
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                           <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">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  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">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>
                           <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">29  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">30  Cl 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">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  Cl 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">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13D-2</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="458">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="458">1   H  1S|2S|3S|4S|5PX|5PY|5PZ|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   H  1S|2S|3S|4S|5PX|5PY|5PZ|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   H  1S|2S|3S|4S|5PX|5PY|5PZ|10  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|11  H  1S|2S|3S|4S|5PX|5PY|5PZ|12  H  1S|2S|3S|4S|5PX|5PY|5PZ|13  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|14  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|15  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|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  H  1S|2S|3S|4S|5PX|5PY|5PZ|20  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|21  H  1S|2S|3S|4S|5PX|5PY|5PZ|22  H  1S|2S|3S|4S|5PX|5PY|5PZ|23  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|24  H  1S|2S|3S|4S|5PX|5PY|5PZ|25  H  1S|2S|3S|4S|5PX|5PY|5PZ|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  H  1S|2S|3S|4S|5PX|5PY|5PZ|30  Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|31  Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="458">0.27219 0.49382 0.02313 -0.04161 0.01397 0.00477 0.00574 1.10441 0.88469 0.23281 0.23726 0.16883 0.75534 0.52418 0.53116 0.43284 0.45415 0.23893 0.16292 0.36041 0.26452 0.06113 0.01891 0.01552 0.00414 0.00460 0.01020 0.02135 0.01815 1.10444 0.88468 0.23422 0.23480 0.16687 0.75734 0.52880 0.52769 0.42697 0.46038 0.21526 0.20810 0.35020 -0.01064 -0.02654 0.23492 0.02319 0.00419 0.00770 0.00729 0.01670 0.02405 1.10442 0.88470 0.23795 0.23224 0.16783 0.75621 0.53265 0.52364 0.43037 0.44944 0.15883 0.26023 0.35917 0.12395 -0.05321 0.13797 0.02690 0.00374 0.01098 0.00472 0.02132 0.01821 1.10441 0.88474 0.23368 0.23601 0.16660 0.75433 0.52768 0.54356 0.42972 0.41670 0.17956 0.22237 0.35380 -0.20939 -0.57225 -0.10388 -0.02262 0.00383 0.01046 0.00608 0.01581 0.01882 0.27235 0.48475 0.03584 -0.04862 0.00931 0.00975 0.00557 1.10437 0.88466 0.23687 0.23272 0.17279 0.75232 0.52948 0.52152 0.44024 0.46128 0.19861 0.19650 0.36810 -0.05718 0.08805 -0.10186 -0.00703 0.00430 0.00775 0.00755 0.01571 0.02141 0.27223 0.49287 0.01947 -0.05043 0.00498 0.01358 0.00596 0.27205 0.48999 0.04814 -0.03278 0.00950 0.00962 0.00601 1.13300 0.85488 0.09816 0.18148 0.12497 0.64407 0.29257 0.44401 0.37137 0.34650 0.21651 0.17008 0.08237 0.35959 0.07475 0.15883 0.08629 0.03951 0.03677 0.04805 0.03796 0.02683 0.25766 0.55639 0.09883 -0.16382 0.00395 0.00931 0.00504 0.20749 0.40590 0.16723 0.17050 0.00768 0.02926 0.00665 1.10448 0.88469 0.20317 0.24228 0.18281 0.75362 0.48345 0.53767 0.45965 0.39998 0.05836 0.16899 0.36770 0.37121 -0.05490 -0.12955 -0.04749 0.00591 0.01145 0.01249 0.03315 0.03068 1.09541 0.89593 0.23654 0.30143 0.24697 0.84312 0.55776 0.66618 0.57804 0.75698 0.35428 0.56011 0.40112 -0.39616 -0.16781 0.00360 -0.06424 0.00789 0.00871 0.00535 0.00584 0.00646 1.10443 0.88487 0.21174 0.20918 0.20765 0.74095 0.51100 0.50471 0.49813 0.47612 0.22803 0.27049 0.27743 -0.07343 -0.01504 -0.03888 0.02089 0.01302 0.01966 0.01219 0.01775 0.01370 1.10445 0.88483 0.21650 0.22426 0.18681 0.74346 0.51930 0.53294 0.46160 0.46272 0.24187 0.33226 0.19137 0.03558 0.00499 0.04066 0.00573 0.01411 0.01969 0.01677 0.01381 0.01191 1.10430 0.88499 0.20879 0.21699 0.21379 0.73194 0.50700 0.51698 0.51385 0.48751 0.23769 0.33520 0.28044 0.17643 -0.01061 0.03402 -0.06025 0.00929 0.01291 0.01359 0.01102 0.01055 0.27403 0.47397 0.01155 -0.02047 0.00607 0.00421 0.01043 0.27408 0.47191 0.05171 0.00777 0.00408 0.01155 0.00471 1.10429 0.88500 0.20841 0.21423 0.21736 0.73223 0.50777 0.51414 0.51736 0.48405 0.22049 0.29474 0.33595 0.10626 -0.01477 -0.05377 0.03846 0.01271 0.01196 0.00743 0.01437 0.01089 0.27387 0.46388 0.02705 0.05808 0.00735 0.00749 0.00669 0.27357 0.47142 0.03553 -0.01002 0.00398 0.01135 0.00459 1.10430 0.88505 0.21421 0.21602 0.20784 0.73094 0.51060 0.51488 0.50988 0.49118 0.30846 0.32694 0.21547 0.25285 -0.00316 0.00192 -0.04409 0.01327 0.01215 0.01178 0.01022 0.01105 0.27259 0.48152 0.02776 -0.02353 0.00712 0.00716 0.00789 0.27268 0.48061 0.04104 0.00975 0.00458 0.01115 0.00570 0.27244 0.48156 0.02692 -0.03118 0.00631 0.00474 0.01115 0.27240 0.47737 0.03304 0.02950 0.00458 0.01161 0.00524 0.27326 0.48239 0.02846 -0.02551 0.01069 0.00669 0.00468 0.27277 0.48375 0.04929 0.02831 0.00466 0.01100 0.00552 0.77752 1.18743 0.89446 1.08845 0.98711 1.06002 -0.10706 -0.09768 -0.04680 -0.06915 1.54205 1.54312 1.54565 0.42871 0.42664 0.42194 0.38218 0.37237 0.34645 1.03334 0.99056 0.91173 0.55383 0.46990 0.34280 0.00435 0.00246 0.00629 0.00125 0.00121 0.77752 1.18744 0.89438 1.08860 0.98834 1.05780 -0.09462 -0.07012 -0.06000 -0.05841 1.54352 1.54279 1.54455 0.42599 0.42730 0.42403 0.36714 0.37534 0.35722 0.98615 1.00457 0.94991 0.46966 0.48555 0.39863 0.00256 0.00455 0.00443 0.00177 0.00279</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">H C C C C H C H H B H H C N C C C H H C H H C H H H H H H Cl Cl</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">0.227986 -0.506453 -0.380605 -0.392270 0.799997 0.231052 -0.078167 0.241335 0.197469 -0.828538 0.232635 0.005290 -0.079788 0.096491 -0.094596 -0.265626 -0.436406 0.240225 0.174200 -0.369527 0.155584 0.209587 -0.501745 0.219493 0.174489 0.228068 0.166267 0.219336 0.144691 -0.001116 -0.029357</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="15">2 3 4 5 7 10 13 14 15 16 17 20 23 30 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">C C C C C B C N C C C C C Cl Cl</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.278467 -0.149553 -0.150935 0.799997 0.119301 -0.595903 -0.079788 0.101781 0.319828 0.099545 -0.042424 0.024808 -0.137717 -0.001116 -0.029357</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">226.412 -4.965 216.161 -5.976 8.558 156.784</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">203.009 -7.568 207.647 -5.221 9.227 161.058</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">-811.4416 -6.0586 -0.0012 0.0010 0.0020 10.1217 14.6104 55.2319 67.8791</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">-811.4378 54.6513 67.7340 74.9433 84.3554 105.6171 175.3726 190.7918 217.7504 259.3655 262.1012 302.1663 340.7244 352.6086 403.5557 463.5819 481.6902 503.7884 512.7009 565.0141 595.0482 647.6697 656.6067 730.8519 765.7808 772.1359 793.5156 827.3077 838.2648 854.2096 862.5723 884.8243 903.4580 928.8334 935.3260 960.8166 983.7988 990.9355 1024.7127 1048.0453 1066.6935 1078.1210 1089.5250 1124.2020 1139.6047 1167.5333 1177.8347 1190.6074 1213.6137 1227.1635 1261.0888 1274.2910 1296.8039 1305.3915 1315.9407 1324.7765 1360.3999 1364.9852 1395.3811 1397.3369 1399.9601 1413.0885 1430.3385 1486.3981 1488.6903 1489.5144 1499.2202 1500.6367 1518.6254 1526.4510 1641.8657 1676.0785 2606.7354 3002.8133 3012.0078 3035.7874 3047.3799 3049.4972 3100.8206 3104.6895 3108.2938 3112.6343 3130.9683 3185.9141 3193.6438 3203.8927 3215.0742</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">1.2563 7.6535 3.8948 4.8519 4.1972 5.1788 6.0923 5.5178 3.7617 3.5329 2.0982 5.1268 3.7964 3.0374 2.7829 3.0190 3.5474 3.1424 1.8139 3.3874 5.1136 3.6186 4.1945 1.7481 1.7700 3.0760 1.9665 1.4588 2.7826 2.4943 2.2210 1.3827 1.4919 2.6134 2.1009 2.0605 1.3349 1.3934 1.3224 2.7417 1.8822 2.0395 1.4610 2.1294 2.0664 1.2103 2.1134 1.1593 1.7407 1.5977 2.2776 1.8326 1.2463 1.6503 1.4505 2.5299 1.3306 1.4922 1.4790 1.4621 1.4040 1.1081 1.4773 1.0955 2.1456 1.1347 1.1021 1.0876 1.1174 2.5132 6.1956 6.2092 1.0220 1.0715 1.0690 1.0683 1.0645 1.0633 1.0953 1.0997 1.1016 1.0973 1.0938 1.0867 1.0894 1.0940 1.0990</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.4874 0.0135 0.0105 0.0161 0.0176 0.0340 0.1104 0.1183 0.1051 0.1400 0.0849 0.2758 0.2597 0.2225 0.2670 0.3823 0.4849 0.4699 0.2809 0.6371 1.0668 0.8943 1.0655 0.5501 0.6115 1.0805 0.7295 0.5883 1.1520 1.0723 0.9736 0.6378 0.7175 1.3284 1.0829 1.1207 0.7612 0.8061 0.8181 1.7743 1.2618 1.3967 1.0218 1.5856 1.5812 0.9720 1.7274 0.9682 1.5106 1.4176 2.1342 1.7533 1.2349 1.6569 1.4800 2.6160 1.4509 1.6380 1.6967 1.6820 1.6213 1.3037 1.7807 1.4261 2.8017 1.4832 1.4595 1.4430 1.5184 3.4502 9.8403 10.2773 4.0916 5.6925 5.7142 5.8008 5.8243 5.8258 6.2050 6.2454 6.2708 6.2637 6.3176 6.4986 6.5465 6.6161 6.6929</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">2704.7163 0.3685 0.1122 1.4000 0.9946 0.6826 2.0123 12.9579 2.4157 0.1283 1.2265 1.5582 0.5911 7.2582 0.0765 0.8147 8.9622 7.5406 2.1799 21.7130 50.6590 14.6609 50.6124 76.3875 65.1073 6.0020 16.9430 0.3738 69.8226 138.1638 42.9926 4.0033 10.5727 82.8819 5.6135 45.3552 4.1683 0.9401 0.0304 19.1510 13.3549 3.2524 3.8563 13.1928 10.3729 2.2436 7.7957 1.6380 29.6214 39.6050 17.6286 11.3530 0.7734 13.0903 11.1568 18.7254 3.8529 18.0103 0.6979 3.0226 15.1308 63.1219 26.7195 4.4920 26.3012 19.0228 18.9030 6.3031 16.1838 32.7856 13.3322 21.5218 2308.9084 21.2250 29.6225 30.4195 16.9055 40.0149 53.6525 40.2955 37.8315 26.1678 9.4694 1.6099 2.9523 21.3391 18.7559</array>
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                     </property>
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                        z3="0.10461664"/>
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                        z3="0.10713315"/>
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                        id="a12"
                        x3="0.50553433"
                        y3="1.07344719"
                        z3="0.68379555"/>
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                        id="a13"
                        x3="-0.58478648"
                        y3="-0.69353349"
                        z3="-0.02689401"/>
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                        y3="-0.30148895"
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                        id="a19"
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                        y3="-2.10849224"
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                        id="a20"
                        x3="2.81328431"
                        y3="0.52156767"
                        z3="-1.07287848"/>
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                        id="a21"
                        x3="0.80395121"
                        y3="0.41583022"
                        z3="-1.88149496"/>
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                        id="a22"
                        x3="1.58695923"
                        y3="-1.16153101"
                        z3="-1.67960856"/>
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                        x3="2.79720024"
                        y3="0.5533046"
                        z3="1.73096238"/>
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                        id="a26"
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                        z3="-2.05022781"/>
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                        y3="-1.21116065"
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                        y3="2.81843051"
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                        id="a31"
                        x3="-2.04376959"
                        y3="2.73848232"
                        z3="1.63268614"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
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                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.84139999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H14BCl2N.2H/c13-12(14)10-6-2-3-7-11(10)15-8-4-1-5-9-15;;/h2-3,6-7H,1,4-5,8-9H2;;">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
