<?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-IRENE5483</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">cl_indole_h2</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-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</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=toluene,pcm)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(regular,orbitals=20)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">optcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scfcyc=300</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.96904"
                        y3="-0.19867"
                        z3="-0.39443"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.23068"
                        y3="-1.22557"
                        z3="-0.82783"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.24502"
                        y3="0.27835"
                        z3="0.08986"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.43555"
                        y3="0.85337"
                        z3="0.48088"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.61554"
                        y3="0.14819"
                        z3="0.24212"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.5542"
                        y3="-1.09582"
                        z3="-0.4029"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.35166"
                        y3="-1.65361"
                        z3="-0.81326"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.1758"
                        y3="-0.94886"
                        z3="-0.57373"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.46437"
                        y3="1.8159"
                        z3="0.98241"/>
                  <atom elementType="H"
                        id="a10"
                        x3="4.47862"
                        y3="-1.63317"
                        z3="-0.58819"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.32882"
                        y3="-2.61312"
                        z3="-1.3171"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.09216"
                        y3="0.81271"
                        z3="0.2104"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.63378"
                        y3="-2.15694"
                        z3="-1.19536"/>
                  <atom elementType="B"
                        id="a14"
                        x3="-2.40693"
                        y3="-0.00964"
                        z3="0.2707"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.22397"
                        y3="2.20389"
                        z3="-0.29131"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.04396"
                        y3="2.24683"
                        z3="-1.34643"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.25537"
                        y3="2.52888"
                        z3="-0.15931"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.43337"
                        y3="2.84249"
                        z3="0.2939"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.94145"
                        y3="0.69875"
                        z3="0.69807"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.25702"
                        y3="0.2216"
                        z3="1.63096"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.72058"
                        y3="0.51435"
                        z3="-0.0449"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.88684"
                        y3="1.77433"
                        z3="0.87608"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.86231"
                        y3="0.76795"
                        z3="1.10747"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.00598"
                        y3="0.62493"
                        z3="1.35887"/>
                  <atom elementType="Cl"
                        id="a25"
                        x3="-3.18475"
                        y3="-1.54452"
                        z3="0.89222"/>
                  <atom elementType="Cl"
                        id="a26"
                        x3="-3.6036"
                        y3="1.13336"
                        z3="-0.52602"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="C10H12BCl2N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.83069999999998</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/C10H12BCl2N/c1-7-3-4-8-6-10(11(12)13)14(2)9(8)5-7/h3-6,11,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,25,26,12/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.4/rA:26nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHHHClCl/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s14;s14;/rC:-.969,-.1987,-.3944;-.2307,-1.2256,-.8278;1.245,.2783,.0899;2.4356,.8534,.4809;3.6155,.1482,.2421;3.5542,-1.0958,-.4029;2.3517,-1.6536,-.8133;1.1758,-.9489,-.5737;2.4644,1.8159,.9824;4.4786,-1.6332,-.5882;2.3288,-2.6131,-1.3171;-.0922,.8127,.2104;-.6338,-2.1569,-1.1954;-2.4069,-.0096,.2707;-.224,2.2039,-.2913;.044,2.2468,-1.3464;-1.2554,2.5289,-.1593;.4334,2.8425,.2939;4.9414,.6987,.6981;5.257,.2216,1.631;5.7206,.5143,-.0449;4.8868,1.7743,.8761;-.8623,.768,1.1075;-2.006,.6249,1.3589;-3.1848,-1.5445,.8922;-3.6036,1.1334,-.526;</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_indole_h2.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=128</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=cl_indole_h2.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/19=2,28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">cl_indole_h2</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 25 26 16 17 18 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.337 1.4689 1.5955 1.4558 1.0794 1.3787 1.3968 1.445 1.3952 1.0857 1.4026 1.5063 1.3877 1.0852 1.3916 1.084 1.4847 1.1832 1.3219 1.8295 1.8366 1.0895 1.0894 1.0874 1.0943 1.0923 1.0916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 1 24 24 25 12 12 12 16 16 17 5 5 5 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 23 15 23 23 24 25 26 25 26 26 16 17 18 17 18 18 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">109.4289 136.3715 106.5453 109.3279 124.534 125.751 122.9521 128.4009 108.5815 118.0966 121.5785 120.309 119.3386 120.5244 120.1229 122.032 118.7134 119.2541 118.5391 120.7643 120.6944 107.3251 133.6314 118.9999 105.2752 116.9369 84.1205 113.6066 130.6621 103.5245 97.2783 115.1747 118.6905 104.5974 104.8304 113.1079 110.0206 108.8219 108.3461 109.781 110.4509 109.3851 110.6406 111.1172 111.4364 107.491 107.7605 108.2376</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">12 12 14 14 2 2 2 14 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">2 2 2 2 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">8 13 8 13 3 15 23 3 15 23 24 25 26 24 25 26 3 7 3 7 5 9 5 9 2 7 2 7 1 15 23 1 15 23 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-1.5141 171.685 -145.3836 27.8155 0.0272 127.2138 -130.5829 154.9143 -77.8991 24.3042 123.357 13.4333 -125.294 -21.1877 -131.1114 90.1613 2.4792 179.9654 -170.617 6.8693 -2.3834 179.0639 -179.0953 2.3519 -179.6995 2.3806 -2.4175 179.6626 178.616 49.43 -85.9554 1.5264 -127.6595 96.955 1.1898 -177.4474 179.7617 1.1245 -0.0681 179.6808 178.5747 -1.6765 99.9537 -140.7207 -19.9196 -78.6727 40.6529 161.454 0.0444 179.5172 -179.7031 -0.2303 -178.3953 -1.1392 2.1315 179.3876 -63.0274 57.2866 176.1339 59.9682 -179.7177 -60.8704 -153.2591 -32.945 85.9023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 156</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="72">0.00142 0.00348 0.00630 0.00967 0.01285 0.01510 0.01611 0.01842 0.02087 0.02131 0.02158 0.02229 0.02240 0.02243 0.02471 0.04302 0.05011 0.06089 0.06244 0.07115 0.07160 0.07245 0.07837 0.09385 0.13514 0.15743 0.15977 0.15996 0.16000 0.16000 0.16001 0.16007 0.16012 0.16063 0.16127 0.16291 0.18536 0.19543 0.21350 0.22524 0.23068 0.23480 0.23786 0.24127 0.24331 0.24776 0.25022 0.26769 0.28929 0.31740 0.32808 0.34316 0.34362 0.34552 0.34632 0.34912 0.35112 0.35166 0.35308 0.35378 0.35518 0.36146 0.36221 0.37884 0.40581 0.40931 0.43147 0.45038 0.46756 0.47010 0.48861 0.55616</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-3.69230530e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="140">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="140">2.52446 2.85382 3.02911 2.75934 2.04161 2.60218 2.61832 2.77205 2.64192 2.04939 2.64610 2.84526 2.62705 2.05046 2.62583 2.04717 2.82828 1.93366 2.28348 3.54675 3.59913 2.05530 2.05401 2.05691 2.06755 2.06341 2.06241 1.87020 2.36462 2.04693 1.94091 2.15344 2.18858 2.16993 2.22495 1.88825 2.04982 2.12954 2.10382 2.07584 2.10453 2.10266 2.13740 2.06927 2.07652 2.06765 2.10620 2.10933 1.88328 2.33417 2.06571 1.84199 1.98211 1.85347 1.98195 1.91616 1.88369 1.93187 1.90623 1.90541 1.91757 1.88297 1.91970 1.87906 1.89336 1.89561 1.92029 1.93763 1.93627 1.92997 1.93884 1.94493 1.87711 1.88141 1.88912 0.00014 3.11850 -3.07976 0.03859 -0.00948 2.17252 -2.04331 3.08346 -1.01772 1.04963 2.57543 0.46202 -1.63760 -0.49983 -2.61324 1.57033 0.00992 -3.13962 -3.10786 0.02577 -0.00386 3.14059 -3.13294 0.01151 3.13636 0.00130 -0.01569 3.13244 -3.13690 0.96418 -1.14615 0.01558 -2.16653 2.00632 0.00608 -3.11717 -3.13832 0.02161 -0.00621 3.13407 3.11707 -0.02584 1.75015 -2.45015 -0.34211 -1.37282 0.71006 2.81810 0.00359 -3.14143 -3.13668 0.00148 -3.13402 -0.00103 0.01100 -3.13919 -1.03960 1.03793 -3.13908 1.06523 -3.14042 -1.03424 -3.08947 -1.01193 1.09424</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="140">-0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="140">0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00006 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00007 0.00007 0.00000 -0.00002 0.00011 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00004 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00005 0.00002 -0.00001 0.00019 -0.00016 0.00016 -0.00020 -0.00002 0.00003 0.00002 -0.00001 0.00006 -0.00005 -0.00006 0.00004 -0.00001 0.00001 -0.00001 0.00003 -0.00006 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00006 -0.00001 0.00009 0.00014 0.00025 0.00057 0.00055 0.00013 0.00045 0.00043 -0.00021 -0.00032 -0.00026 -0.00004 -0.00015 -0.00009 -0.00016 -0.00002 -0.00021 -0.00007 -0.00013 -0.00022 -0.00018 -0.00027 0.00028 0.00016 0.00032 0.00021 -0.00031 -0.00065 -0.00059 -0.00035 -0.00069 -0.00064 -0.00000 -0.00004 0.00009 0.00005 0.00009 0.00004 0.00013 0.00008 0.00101 0.00100 0.00099 0.00097 0.00096 0.00095 -0.00006 -0.00010 0.00000 -0.00004 -0.00022 -0.00007 -0.00018 -0.00003 -0.00063 -0.00062 -0.00070 -0.00037 -0.00037 -0.00044 -0.00053 -0.00052 -0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="140">-0.00001 0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00008 -0.00003 0.00007 -0.00007 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00004 -0.00003 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00011 0.00006 -0.00005 0.00008 0.00003 0.00001 -0.00004 0.00001 -0.00004 0.00004 0.00003 -0.00001 0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00006 0.00001 0.00004 0.00011 -0.00004 -0.00017 -0.00016 -0.00011 -0.00025 -0.00024 -0.00005 0.00003 0.00001 0.00006 0.00014 0.00012 0.00014 -0.00009 0.00007 -0.00017 0.00004 0.00003 -0.00005 -0.00006 -0.00023 -0.00004 -0.00016 0.00003 0.00020 0.00037 0.00031 0.00012 0.00029 0.00023 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00029 0.00029 0.00028 0.00030 0.00030 0.00029 0.00000 0.00004 -0.00004 0.00000 0.00027 0.00002 0.00023 -0.00002 0.00004 0.00007 0.00006 -0.00008 -0.00005 -0.00005 0.00002 0.00004 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="140">-0.00000 0.00005 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00005 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00007 -0.00001 -0.00002 0.00005 0.00004 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00008 -0.00010 0.00012 -0.00011 0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00012 -0.00000 0.00014 0.00026 0.00022 0.00041 0.00039 0.00001 0.00020 0.00019 -0.00026 -0.00029 -0.00025 0.00002 -0.00001 0.00003 -0.00002 -0.00012 -0.00015 -0.00024 -0.00009 -0.00019 -0.00023 -0.00033 0.00004 0.00012 0.00016 0.00024 -0.00011 -0.00027 -0.00028 -0.00023 -0.00040 -0.00041 -0.00002 -0.00005 0.00008 0.00005 0.00009 0.00007 0.00012 0.00010 0.00130 0.00128 0.00128 0.00127 0.00125 0.00124 -0.00005 -0.00005 -0.00003 -0.00004 0.00005 -0.00005 0.00006 -0.00005 -0.00059 -0.00056 -0.00063 -0.00045 -0.00042 -0.00050 -0.00051 -0.00048 -0.00056</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="140">2.52446 2.85387 3.02912 2.75931 2.04161 2.60218 2.61831 2.77210 2.64192 2.04938 2.64610 2.84526 2.62705 2.05046 2.62584 2.04717 2.82821 1.93365 2.28345 3.54680 3.59917 2.05531 2.05401 2.05692 2.06755 2.06341 2.06241 1.87020 2.36464 2.04690 1.94091 2.15344 2.18858 2.16994 2.22496 1.88822 2.04980 2.12958 2.10380 2.07586 2.10455 2.10263 2.13739 2.06926 2.07654 2.06764 2.10621 2.10932 1.88332 2.33412 2.06571 1.84198 1.98219 1.85337 1.98206 1.91605 1.88370 1.93191 1.90621 1.90541 1.91759 1.88295 1.91968 1.87910 1.89336 1.89563 1.92029 1.93764 1.93620 1.92998 1.93883 1.94494 1.87710 1.88142 1.88911 0.00002 3.11849 -3.07963 0.03885 -0.00927 2.17293 -2.04292 3.08347 -1.01752 1.04982 2.57517 0.46173 -1.63784 -0.49981 -2.61326 1.57036 0.00990 -3.13974 -3.10801 0.02553 -0.00395 3.14040 -3.13316 0.01119 3.13640 0.00142 -0.01553 3.13268 -3.13701 0.96391 -1.14644 0.01535 -2.16692 2.00591 0.00607 -3.11722 -3.13824 0.02166 -0.00612 3.13413 3.11718 -0.02575 1.75145 -2.44887 -0.34084 -1.37155 0.71132 2.81934 0.00353 -3.14149 -3.13672 0.00145 -3.13397 -0.00108 0.01106 -3.13924 -1.04019 1.03738 -3.13971 1.06478 -3.14084 -1.03474 -3.08998 -1.01241 1.09369</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">0.000016 0.000003 0.001649 0.000414</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">-1.846157e-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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 25 26 16 17 18 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.3359 1.5102 1.6029 1.4602 1.0804 1.377 1.3856 1.4669 1.398 1.0845 1.4003 1.5056 1.3902 1.0851 1.3895 1.0833 1.4967 1.0233 1.2084 1.8769 1.9046 1.0876 1.0869 1.0885 1.0941 1.0919 1.0914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 1 24 24 25 12 12 12 16 16 17 5 5 5 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 23 15 23 23 24 25 26 25 26 26 16 17 18 17 18 18 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">107.1548 135.4828 117.2803 111.2057 123.3832 125.3963 124.3281 127.4803 108.1885 117.4461 122.0136 120.5401 118.937 120.5808 120.4737 122.4638 118.5602 118.976 118.4676 120.6766 120.8555 107.9043 133.7379 118.3564 105.5384 113.5666 106.1961 113.5573 109.7882 107.9276 110.6878 109.2187 109.172 109.8688 107.8861 109.991 107.6623 108.4813 108.6107 110.0243 111.0178 110.9402 110.5793 111.0871 111.4365 107.5503 107.7967 108.2385</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">12 12 14 14 2 2 2 14 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">2 2 2 2 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">8 13 8 13 3 15 23 3 15 23 24 25 26 24 25 26 3 7 3 7 5 9 5 9 2 7 2 7 1 15 23 1 15 23 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">0.0081 178.6766 -176.4574 2.2112 -0.5432 124.4764 -117.0733 176.6692 -58.3112 60.1391 147.5612 26.4718 -93.8273 -28.6384 -149.7279 89.973 0.5686 -179.8872 -178.0675 1.4767 -0.2212 179.9424 -179.504 0.6596 179.7002 0.0744 -0.8989 179.4753 -179.731 55.2436 -65.6698 0.8924 -124.1329 114.9536 0.3485 -178.6008 -179.8125 1.2381 -0.3557 179.5687 178.5948 -1.4808 100.2764 -140.3832 -19.6016 -78.6567 40.6837 161.4652 0.2055 -179.9909 -179.7186 0.085 -179.5662 -0.0591 0.6305 -179.8624 -59.5646 59.4691 -179.8558 61.0334 -179.9328 -59.2577 -177.0133 -57.9796</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">17</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">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">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">20</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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">26</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">26</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.969043"
                                 y3="-0.198666"
                                 z3="-0.394427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.230679"
                                 y3="-1.225574"
                                 z3="-0.827832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.24502"
                                 y3="0.278346"
                                 z3="0.089861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.435548"
                                 y3="0.853367"
                                 z3="0.480881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.61554"
                                 y3="0.148189"
                                 z3="0.242119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.554195"
                                 y3="-1.095823"
                                 z3="-0.402903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.351655"
                                 y3="-1.653609"
                                 z3="-0.813262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.175798"
                                 y3="-0.948859"
                                 z3="-0.573731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.464371"
                                 y3="1.815897"
                                 z3="0.982409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="4.478616"
                                 y3="-1.633168"
                                 z3="-0.588187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.328817"
                                 y3="-2.613116"
                                 z3="-1.317104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-0.09216"
                                 y3="0.812709"
                                 z3="0.210398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.633775"
                                 y3="-2.156935"
                                 z3="-1.195362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a14"
                                 x3="-2.406927"
                                 y3="-0.009643"
                                 z3="0.270702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.223972"
                                 y3="2.203887"
                                 z3="-0.291309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.04396"
                                 y3="2.246828"
                                 z3="-1.346428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.255367"
                                 y3="2.528881"
                                 z3="-0.159308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.433367"
                                 y3="2.842489"
                                 z3="0.293897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.941448"
                                 y3="0.698749"
                                 z3="0.698071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.25702"
                                 y3="0.221599"
                                 z3="1.63096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.720575"
                                 y3="0.51435"
                                 z3="-0.044898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.886842"
                                 y3="1.774326"
                                 z3="0.876082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.862313"
                                 y3="0.767949"
                                 z3="1.107474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.005983"
                                 y3="0.624925"
                                 z3="1.35887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a25"
                                 x3="-3.184754"
                                 y3="-1.544523"
                                 z3="0.892224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a26"
                                 x3="-3.603595"
                                 y3="1.133358"
                                 z3="-0.526018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                        </bondArray>
                        <formula concise="C10H12BCl2N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.83069999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C10H12BCl2N/c1-7-3-4-8-6-10(11(12)13)14(2)9(8)5-7/h3-6,11,14H,1-2H3">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6356 2.5500 6.9729</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.1397 11.0193 1.1204 -1.6356 2.5500 6.9729</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">167.3757 13.0428 2.1049 20.8564 -0.4860 2.2316 2.6048 2.4274 -9.9530 1.3467</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4707.7767 -906.4084 -359.1115 -17.2969 36.3368 -7.4158 25.4609 12.6534 -3.1124 -952.0475 -863.0224 -209.0553 46.7337 1.4423 -1.7351</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.00139"
                                 y3="-0.236834"
                                 z3="-0.042864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.262049"
                                 y3="-1.234585"
                                 z3="-0.535269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.297029"
                                 y3="0.276143"
                                 z3="0.228159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.503453"
                                 y3="0.866222"
                                 z3="0.532324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.66609"
                                 y3="0.169137"
                                 z3="0.190465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.549076"
                                 y3="-1.074397"
                                 z3="-0.442503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.317892"
                                 y3="-1.648005"
                                 z3="-0.738732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.16408"
                                 y3="-0.954245"
                                 z3="-0.394926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.56384"
                                 y3="1.832726"
                                 z3="1.020531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="4.455411"
                                 y3="-1.606885"
                                 z3="-0.711496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.261073"
                                 y3="-2.612237"
                                 z3="-1.229245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-0.046066"
                                 y3="0.811257"
                                 z3="0.476269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.68423"
                                 y3="-2.134944"
                                 z3="-0.957554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a14"
                                 x3="-2.568284"
                                 y3="0.029993"
                                 z3="0.164619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.267857"
                                 y3="2.168317"
                                 z3="-0.114659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.142029"
                                 y3="2.083839"
                                 z3="-1.191666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.281601"
                                 y3="2.483944"
                                 z3="0.118001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.460927"
                                 y3="2.855793"
                                 z3="0.310797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.022521"
                                 y3="0.734308"
                                 z3="0.518559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.428476"
                                 y3="0.262263"
                                 z3="1.418245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.72945"
                                 y3="0.556127"
                                 z3="-0.294316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.973585"
                                 y3="1.809533"
                                 z3="0.699134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.212745"
                                 y3="0.875375"
                                 z3="1.483816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.759673"
                                 y3="0.706206"
                                 z3="1.147599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a25"
                                 x3="-3.457251"
                                 y3="-1.613842"
                                 z3="0.338224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a26"
                                 x3="-3.245525"
                                 y3="0.980723"
                                 z3="-1.340333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                        </bondArray>
                        <formula concise="C10H12BCl2N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.83069999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C10H12BCl2N/c1-7-3-4-8-6-10(11(12)13)14(2)9(8)5-7/h3-6,11,14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,25,26,12/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.4/rA:26nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHHHClCl/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s14;s14;/rC:-1.0014,-.2368,-.0429;-.262,-1.2346,-.5353;1.297,.2761,.2282;2.5035,.8662,.5323;3.6661,.1691,.1905;3.5491,-1.0744,-.4425;2.3179,-1.648,-.7387;1.1641,-.9542,-.3949;2.5638,1.8327,1.0205;4.4554,-1.6069,-.7115;2.2611,-2.6122,-1.2292;-.0461,.8113,.4763;-.6842,-2.1349,-.9576;-2.5683,.03,.1646;-.2679,2.1683,-.1147;-.142,2.0838,-1.1917;-1.2816,2.4839,.118;.4609,2.8558,.3108;5.0225,.7343,.5186;5.4285,.2623,1.4182;5.7294,.5561,-.2943;4.9736,1.8095,.6991;-.2127,.8754,1.4838;-2.7597,.7062,1.1476;-3.4573,-1.6138,.3382;-3.2455,.9807,-1.3403;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.335888 0.000000 2.370512 2.301270 0.000000 3.719072 3.633338 1.377015 0.000000 4.690909 4.234076 2.371776 1.398042 0.000000 4.644132 3.815617 2.710251 2.410315 1.400257 0.000000 3.673318 2.620764 2.383146 2.823359 2.446028 1.390177 0.000000 2.308221 1.460181 1.385556 2.442912 2.804412 2.388495 1.389528 0.000000 4.257317 4.451355 2.157688 1.084492 2.161364 3.400371 3.907812 3.424918 0.000000 5.665755 4.735408 3.795276 3.387254 2.142619 1.085054 2.138088 3.370314 4.290558 0.000000 4.206389 2.957308 3.375818 3.906604 3.424280 2.154731 1.083316 2.156019 4.991078 2.468585 0.000000 1.510177 2.292451 1.466905 2.550728 3.778109 4.162317 3.621118 2.310938 2.855036 5.246093 4.466765 0.000000 2.130744 1.080373 3.338359 4.624723 5.054901 4.394419 3.049218 2.264254 5.495925 5.172553 2.996070 3.338143 0.000000 1.602936 2.721713 3.873663 5.153348 6.235980 6.245828 5.244658 3.900301 5.506462 7.264931 5.678638 2.658774 3.081539 0.000000 2.515547 3.428803 2.479257 3.129569 4.423321 5.019129 4.651869 3.446649 3.069167 6.075988 5.521910 1.496663 4.404758 3.153155 0.000000 2.728327 3.384849 2.711928 3.384273 4.480864 4.915278 4.492552 3.401569 3.504084 5.915104 5.275362 2.100162 4.259920 3.456082 1.087619 0.000000 2.739896 3.910717 3.396447 4.137067 5.462896 6.025894 5.546472 4.250364 4.003257 7.094805 6.351116 2.110162 4.779937 2.771209 1.086934 1.781554 0.000000 3.439155 4.239070 2.713022 2.859961 4.183978 5.054752 4.983375 3.938129 2.443897 6.075893 5.959162 2.112948 5.275182 4.145193 1.088468 1.793562 1.792162 0.000000 6.127464 5.737053 3.764776 2.522557 1.505646 2.523113 3.817227 4.309668 2.739272 2.704780 4.677583 5.069348 6.555801 7.631622 5.517740 5.605237 6.554665 5.035077 0.000000 6.612647 6.199906 4.299459 3.115346 2.149911 2.963307 4.239977 4.790882 3.290998 2.996058 5.030347 5.582054 6.982563 8.097758 6.199278 6.415629 7.186907 5.712213 1.094103 0.000000 6.782051 6.258016 4.471882 3.344630 2.154583 2.726646 4.085882 4.809777 3.657815 2.544766 4.789808 5.832279 6.986919 8.327053 6.212820 6.132977 7.282947 5.780308 1.091907 1.763464 0.000000 6.359127 6.180798 4.011255 2.649379 2.158515 3.413153 4.590723 4.831953 2.431194 3.732331 5.534295 5.122804 7.093263 7.767383 5.316362 5.460757 6.318219 4.648606 1.091380 1.765812 1.768984 0.000000 2.046880 2.920799 2.053088 2.878047 4.149324 4.654419 4.208478 2.961896 2.973311 5.724743 5.063982 1.023251 3.904434 2.829048 2.056662 2.936595 2.365459 2.398304 5.325376 5.674819 6.210745 5.327888 0.000000 2.323378 3.582854 4.181764 5.301383 6.518817 6.745315 5.906117 4.531259 5.442884 7.801541 6.470652 2.797388 4.100153 1.208363 3.152809 3.771219 2.530834 3.961468 7.807626 8.204639 8.612017 7.824431 2.574588 0.000000 2.841238 3.334088 5.117356 6.458977 7.344579 7.070301 5.874800 4.725386 6.971221 7.981991 6.012735 4.187642 3.104872 1.876858 4.968105 5.196548 4.644761 5.943947 8.800731 9.145619 9.460674 9.106522 4.246811 2.554276 0.000000 2.863915 3.802216 4.857097 6.047371 7.125478 7.155153 6.182535 4.907393 6.328373 8.148347 6.576041 3.683109 4.051435 1.904579 3.432078 3.297067 2.871134 4.469888 8.478018 9.130400 9.045695 8.508825 4.145439 2.549748 3.097442 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2284345 0.2672821 0.2379510</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">6 6 6 6 6 6 6 6 1 1 1 7 1 5 6 1 1 1 6 1 1 1 1 1 17 17</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009507248 -0.008070834 -0.010013252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000181426 0.001568833 -0.001035591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002970327 -0.004721737 0.004386179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001004810 0.002016126 0.002072868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002218757 -0.001680790 -0.001137972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000241303 0.002013023 0.001102307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002265383 0.000504001 -0.000730818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002535257 0.002605117 0.002129667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030611 -0.000812452 -0.000221549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000098149 0.000070594 0.000077577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000055931 0.000272079 0.000031842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009477270 0.002195340 0.007269545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000255502 -0.000524311 -0.000531237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002972924 0.007473818 0.016419333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002637229 0.003001367 -0.002477492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000423145 -0.001200009 0.000005298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000649779 -0.000339763 -0.000538206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000685070 0.000301994 0.000341020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028426 0.000176128 -0.000010506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000121997 0.000015998 -0.000059843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129070 0.000003009 0.000044862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024797 -0.000072136 -0.000027178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032108746 0.003970029 -0.005398252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011774630 -0.004231754 -0.003241168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003006387 -0.007080455 -0.001654891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004485972 0.002546785 -0.006802542</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032108746</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005362923</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1388.34045534</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT63895.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 16:16:02 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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">C C C C C C C C H H H N H B C H H H C H H H H H Cl Cl</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.259452 0.620039 -0.899997 -0.688158 0.590837 -0.416552 -0.394209 0.433638 0.181527 0.224980 0.225815 0.314960 0.286550 -0.537206 -0.426439 0.264651 0.162965 0.166094 -0.544963 0.208583 0.166967 0.175642 0.355101 -0.009160 -0.099781 -0.102432</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
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                           <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">26  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="408">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="408">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8   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|9   H  1S|2S|3S|4S|5PX|5PY|5PZ|10  H  1S|2S|3S|4S|5PX|5PY|5PZ|11  H  1S|2S|3S|4S|5PX|5PY|5PZ|12  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|13  H  1S|2S|3S|4S|5PX|5PY|5PZ|14  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|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  H  1S|2S|3S|4S|5PX|5PY|5PZ|17  H  1S|2S|3S|4S|5PX|5PY|5PZ|18  H  1S|2S|3S|4S|5PX|5PY|5PZ|19  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|20  H  1S|2S|3S|4S|5PX|5PY|5PZ|21  H  1S|2S|3S|4S|5PX|5PY|5PZ|22  H  1S|2S|3S|4S|5PX|5PY|5PZ|23  H  1S|2S|3S|4S|5PX|5PY|5PZ|24  H  1S|2S|3S|4S|5PX|5PY|5PZ|25  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|26  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="408">1.10479 0.88431 0.23449 0.19234 0.18036 0.77678 0.53407 0.45272 0.44078 0.51274 0.21636 0.15920 0.30538 0.22617 0.03291 -0.02041 0.01287 0.00711 0.01319 0.00852 0.01297 0.02575 1.10440 0.88458 0.22277 0.23281 0.18488 0.75630 0.52136 0.51470 0.45504 0.46248 0.14236 0.23457 0.32173 -0.89593 0.13083 0.02684 0.02976 0.00619 0.01033 0.00794 0.01666 0.01600 1.10441 0.88460 0.20368 0.22942 0.20379 0.75584 0.48014 0.52180 0.49693 0.40660 0.02557 0.21323 0.34652 0.28290 0.22991 0.08558 0.19740 0.01066 0.01444 0.00970 0.02657 0.02571 1.10437 0.88466 0.23516 0.22149 0.18591 0.75353 0.52946 0.50764 0.46106 0.44131 0.14488 0.28865 0.34184 0.28660 0.11212 0.16922 0.04909 0.00465 0.01295 0.00664 0.01818 0.01490 1.10447 0.88486 0.22700 0.22111 0.18007 0.76035 0.52674 0.51204 0.45009 0.40686 0.21087 0.23235 0.32011 -0.32216 0.00917 -0.25817 -0.10389 0.00778 0.01406 0.00907 0.02087 0.02103 1.10442 0.88469 0.23489 0.22054 0.18163 0.75673 0.52797 0.50741 0.45184 0.46211 0.22882 0.21005 0.32109 0.25929 0.07305 0.03388 -0.00325 0.00649 0.00915 0.00780 0.01570 0.01809 1.10440 0.88470 0.23584 0.22100 0.18177 0.75550 0.53312 0.50822 0.45239 0.45221 0.12947 0.26087 0.33159 0.12274 -0.12718 0.11777 0.05952 0.00459 0.01216 0.00680 0.01863 0.01606 1.10437 0.88469 0.23493 0.22274 0.18427 0.76038 0.53203 0.51392 0.46383 0.38243 0.17959 0.22429 0.32548 -0.32777 -0.17068 -0.10915 -0.04392 0.00855 0.01482 0.01009 0.02650 0.01756 0.27047 0.48775 0.04158 -0.02231 0.00439 0.01334 0.00786 0.27187 0.48978 0.02383 -0.03944 0.01159 0.00697 0.00596 0.27062 0.49171 0.01634 -0.03565 0.00420 0.01315 0.00760 1.09545 0.89588 0.25626 0.26078 0.26508 0.86355 0.60371 0.61277 0.61373 0.69414 0.38935 0.39406 0.43730 -0.32541 -0.06305 -0.12049 -0.03272 0.01020 0.00575 0.00504 0.00886 0.00913 0.26822 0.48029 0.01832 -0.06270 0.00650 0.01210 0.00704 1.13247 0.85527 0.15458 0.13296 0.15173 0.61307 0.38256 0.36692 0.39695 0.31054 0.10032 0.15776 0.19805 0.18788 0.10653 0.12302 0.13333 0.03038 0.02234 0.03729 0.03745 0.02893 1.10440 0.88481 0.23647 0.17395 0.22456 0.74269 0.55395 0.43968 0.53160 0.52889 0.35777 0.14339 0.31434 0.09464 0.04882 -0.01050 0.00857 0.01334 0.00497 0.01146 0.01415 0.01144 0.26975 0.46819 -0.01182 -0.01054 0.00463 0.00284 0.01400 0.26964 0.45208 0.00842 -0.01437 0.01397 0.00395 0.00473 0.27165 0.47500 0.03895 0.02940 0.00870 0.00751 0.00568 1.10423 0.88503 0.20866 0.21889 0.22000 0.73163 0.50976 0.51888 0.52357 0.49087 0.22521 0.32490 0.34860 0.14976 0.01219 0.01864 0.01288 0.00729 0.01283 0.00503 0.01219 0.00656 0.26862 0.48026 0.02024 -0.00265 0.00599 0.00637 0.01048 0.27014 0.47926 0.04915 0.00843 0.00842 0.00507 0.00932 0.27101 0.48427 0.05256 -0.00458 0.00447 0.01301 0.00536 0.26377 0.37299 -0.05743 -0.05050 0.00782 0.00701 0.02172 0.26579 0.53211 0.16225 -0.05483 0.00197 0.00344 0.00631 0.77750 1.18746 0.89395 1.08939 0.98669 1.04423 -0.09171 -0.06027 -0.04662 -0.08525 1.54295 1.54617 1.54174 0.42704 0.42106 0.42933 0.37328 0.34070 0.38523 1.00207 0.90194 1.04327 0.53912 0.35007 0.58208 0.00206 0.00062 0.00220 0.00360 0.00492 0.77751 1.18745 0.89419 1.08901 0.98506 1.05482 -0.10588 -0.04935 -0.08464 -0.05973 1.54249 1.54318 1.54529 0.42793 0.42662 0.42274 0.37775 0.37128 0.34906 1.01776 0.99440 0.93360 0.56446 0.51727 0.40039 0.00342 0.00268 0.00406 0.00097 0.00144</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">C C C C C C C C H H H N H B C H H H C H H H H H Cl Cl</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.313385 0.613383 -0.755424 -0.774298 0.565344 -0.512387 -0.282155 0.561067 0.196930 0.229422 0.232014 0.120621 0.270221 -0.660338 -0.433395 0.262940 0.261586 0.163120 -0.547604 0.210698 0.170205 0.173913 0.434625 0.082968 -0.134843 -0.135229</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">55 56 57 58 59 60 61 62 63 64</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">-0.363824 -0.362216 -0.344836 -0.337013 -0.317794 0.001181 0.016373 0.029996 0.041771 0.046827</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">2.201170 2.205333 2.396318 2.012182 1.427110 1.348138 1.122345 0.254854 0.187789 0.216436</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.384282593608D+03</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">13.6251 3.5323 2.4791</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">14.2921</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.6287 -90.2893 -99.7601</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5128 -3.7183 8.9947</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.4026 12.9367 3.4659 -3.5128 -3.7183 8.9947</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">208.0147 25.3279 47.5054 28.4673 13.7723 28.2400 10.9298 5.2113 7.1474 -0.2404</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4825.1064 -895.9674 -385.0960 -119.5885 -184.9858 -85.4304 28.1721 -151.4473 -0.9019 -981.9886 -902.9943 -215.4960 58.3315 -55.4947 -20.4730</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1388.3404553</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.315E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.288E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.194959,9.6181239,2.5768351,-2.6116505,-2.7644294,6.6873564</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12B1Cl2N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">5.3605096 1.3897075 0.9753515</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.00138955"
                        y3="-0.23683356"
                        z3="-0.04286387">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004653 -0.000012078 -0.000014866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002235 -0.000001047 0.000006838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000007709 -0.000002517 -0.000015013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006308 0.000003051 0.000009905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001638 -0.000007086 -0.000000349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001816 -0.000004508 0.000000897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000367 -0.000006832 -0.000000284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000016823 0.000014460 -0.000012390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002774 -0.000004822 0.000000507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001541 -0.000002549 -0.000002954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003362 0.000003157 -0.000009445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012908 0.000017208 0.000022450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001676 0.000006586 -0.000010401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000752 0.000034048 -0.000001077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002417 -0.000017310 0.000000704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006024 0.000005980 0.000004556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003626 0.000005833 0.000006797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002448 0.000005299 0.000009078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001453 -0.000005434 0.000003121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001617 -0.000012504 -0.000002432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000394 -0.000002284 -0.000001138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001748 -0.000008117 0.000007041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001179 -0.000002368 -0.000006159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000421 -0.000002958 -0.000001615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006709 -0.000009783 -0.000000846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005994 0.000006574 0.000007073</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.26204862"
                        y3="-1.23458526"
                        z3="-0.53526933"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.29702894"
                        y3="0.2761432"
                        z3="0.22815871"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.50345315"
                        y3="0.8662225"
                        z3="0.53232364"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.66609043"
                        y3="0.16913682"
                        z3="0.19046539"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.54907592"
                        y3="-1.07439701"
                        z3="-0.44250345"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.31789183"
                        y3="-1.6480054"
                        z3="-0.73873209"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.16407962"
                        y3="-0.95424544"
                        z3="-0.394926"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.56384016"
                        y3="1.83272634"
                        z3="1.0205312"/>
                  <atom elementType="H"
                        id="a10"
                        x3="4.4554107"
                        y3="-1.60688512"
                        z3="-0.71149581"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.26107326"
                        y3="-2.61223719"
                        z3="-1.22924488"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.04606649"
                        y3="0.81125714"
                        z3="0.47626907"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.68423027"
                        y3="-2.13494363"
                        z3="-0.95755378"/>
                  <atom elementType="B"
                        id="a14"
                        x3="-2.56828353"
                        y3="0.02999338"
                        z3="0.16461913"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.2678575"
                        y3="2.16831732"
                        z3="-0.11465858"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.14202891"
                        y3="2.08383917"
                        z3="-1.19166598"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.28160089"
                        y3="2.48394428"
                        z3="0.11800083"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.4609273"
                        y3="2.85579286"
                        z3="0.31079689"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.02252143"
                        y3="0.73430824"
                        z3="0.51855886"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.42847554"
                        y3="0.26226307"
                        z3="1.41824488"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.72944991"
                        y3="0.55612656"
                        z3="-0.29431556"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.97358467"
                        y3="1.80953326"
                        z3="0.69913412"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.21274483"
                        y3="0.87537515"
                        z3="1.48381577"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.75967256"
                        y3="0.70620562"
                        z3="1.14759871"/>
                  <atom elementType="Cl"
                        id="a25"
                        x3="-3.45725111"
                        y3="-1.61384198"
                        z3="0.33822378"/>
                  <atom elementType="Cl"
                        id="a26"
                        x3="-3.2455246"
                        y3="0.98072269"
                        z3="-1.34033266"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.83069999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C10H12BCl2N/c1-7-3-4-8-6-10(11(12)13)14(2)9(8)5-7/h3-6,11,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,25,26,12/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.4/rA:26nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHHHClCl/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s14;s14;/rC:-1.0014,-.2368,-.0429;-.262,-1.2346,-.5353;1.297,.2761,.2282;2.5035,.8662,.5323;3.6661,.1691,.1905;3.5491,-1.0744,-.4425;2.3179,-1.648,-.7387;1.1641,-.9542,-.3949;2.5638,1.8327,1.0205;4.4554,-1.6069,-.7115;2.2611,-2.6122,-1.2292;-.0461,.8113,.4763;-.6842,-2.1349,-.9576;-2.5683,.03,.1646;-.2679,2.1683,-.1147;-.142,2.0838,-1.1917;-1.2816,2.4839,.118;.4609,2.8558,.3108;5.0225,.7343,.5186;5.4285,.2623,1.4182;5.7294,.5561,-.2943;4.9736,1.8095,.6991;-.2127,.8754,1.4838;-2.7597,.7062,1.1476;-3.4573,-1.6138,.3382;-3.2455,.9807,-1.3403;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE5483</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">cl_indole_h2</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>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.00139"
                        y3="-0.236834"
                        z3="-0.042864">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.262049"
                        y3="-1.234585"
                        z3="-0.535269">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="1.297029"
                        y3="0.276143"
                        z3="0.228159">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="2.503453"
                        y3="0.866222"
                        z3="0.532324">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="3.66609"
                        y3="0.169137"
                        z3="0.190465">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="3.549076"
                        y3="-1.074397"
                        z3="-0.442503">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="2.317892"
                        y3="-1.648005"
                        z3="-0.738732">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="1.16408"
                        y3="-0.954245"
                        z3="-0.394926">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="2.56384"
                        y3="1.832726"
                        z3="1.020531">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="4.455411"
                        y3="-1.606885"
                        z3="-0.711496">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="2.261073"
                        y3="-2.612237"
                        z3="-1.229245">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.046066"
                        y3="0.811257"
                        z3="0.476269">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.68423"
                        y3="-2.134944"
                        z3="-0.957554">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a14"
                        x3="-2.568284"
                        y3="0.029993"
                        z3="0.164619">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.267857"
                        y3="2.168317"
                        z3="-0.114659">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.142029"
                        y3="2.083839"
                        z3="-1.191666">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.281601"
                        y3="2.483944"
                        z3="0.118001">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="0.460927"
                        y3="2.855793"
                        z3="0.310797">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="5.022521"
                        y3="0.734308"
                        z3="0.518559">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="5.428476"
                        y3="0.262263"
                        z3="1.418245">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="5.72945"
                        y3="0.556127"
                        z3="-0.294316">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="4.973585"
                        y3="1.809533"
                        z3="0.699134">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.212745"
                        y3="0.875375"
                        z3="1.483816">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.759673"
                        y3="0.706206"
                        z3="1.147599">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a25"
                        x3="-3.457251"
                        y3="-1.613842"
                        z3="0.338224">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a26"
                        x3="-3.245525"
                        y3="0.980723"
                        z3="-1.340333">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="C10H12BCl2N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.83069999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C10H12BCl2N/c1-7-3-4-8-6-10(11(12)13)14(2)9(8)5-7/h3-6,11,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,25,26,12/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.4/rA:26nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHHHClCl/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s14;s14;/rC:-1.0014,-.2368,-.0429;-.262,-1.2346,-.5353;1.297,.2761,.2282;2.5035,.8662,.5323;3.6661,.1691,.1905;3.5491,-1.0744,-.4425;2.3179,-1.648,-.7387;1.1641,-.9542,-.3949;2.5638,1.8327,1.0205;4.4554,-1.6069,-.7115;2.2611,-2.6122,-1.2292;-.0461,.8113,.4763;-.6842,-2.1349,-.9576;-2.5683,.03,.1646;-.2679,2.1683,-.1147;-.142,2.0838,-1.1917;-1.2816,2.4839,.118;.4609,2.8558,.3108;5.0225,.7343,.5186;5.4285,.2623,1.4182;5.7294,.5561,-.2943;4.9736,1.8095,.6991;-.2127,.8754,1.4838;-2.7597,.7062,1.1476;-3.4573,-1.6138,.3382;-3.2455,.9807,-1.3403;</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_indole_h2</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 25 26 16 17 18 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.3359 1.5102 1.6029 1.4602 1.0804 1.377 1.3856 1.4669 1.398 1.0845 1.4003 1.5056 1.3902 1.0851 1.3895 1.0833 1.4967 1.0233 1.2084 1.8769 1.9046 1.0876 1.0869 1.0885 1.0941 1.0919 1.0914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 1 24 24 25 12 12 12 16 16 17 5 5 5 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 23 15 23 23 24 25 26 25 26 26 16 17 18 17 18 18 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">107.1548 135.4828 117.2803 111.2057 123.3832 125.3963 124.3281 127.4803 108.1885 117.4461 122.0136 120.5401 118.937 120.5808 120.4737 122.4638 118.5602 118.976 118.4676 120.6766 120.8555 107.9043 133.7379 118.3564 105.5384 113.5666 106.1961 113.5573 109.7882 107.9276 110.6878 109.2187 109.172 109.8688 107.8861 109.991 107.6623 108.4813 108.6107 110.0243 111.0178 110.9402 110.5793 111.0871 111.4365 107.5503 107.7967 108.2385</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">12 12 14 14 2 2 2 14 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">2 2 2 2 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">8 13 8 13 3 15 23 3 15 23 24 25 26 24 25 26 3 7 3 7 5 9 5 9 2 7 2 7 1 15 23 1 15 23 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">0.0081 178.6766 -176.4574 2.2112 -0.5432 124.4764 -117.0733 176.6692 -58.3112 60.1391 147.5612 26.4718 -93.8273 -28.6384 -149.7279 89.973 0.5686 -179.8872 -178.0675 1.4767 -0.2212 179.9424 -179.504 0.6596 179.7002 0.0744 -0.8989 179.4753 -179.731 55.2436 -65.6698 0.8924 -124.1329 114.9536 0.3485 -178.6008 -179.8125 1.2381 -0.3557 179.5687 178.5948 -1.4808 100.2764 -140.3832 -19.6016 -78.6567 40.6837 161.4652 0.2055 -179.9909 -179.7186 0.085 -179.5662 -0.0591 0.6305 -179.8624 -59.5646 59.4691 -179.8558 61.0334 -179.9328 -59.2577 -177.0133 -57.9796 62.6955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="72">-0.00004 0.00191 0.00414 0.00498 0.00905 0.01221 0.01581 0.01686 0.01774 0.02012 0.02128 0.02205 0.02634 0.02883 0.03007 0.03981 0.04589 0.04719 0.04752 0.04902 0.05610 0.05795 0.05836 0.08270 0.10118 0.10834 0.11283 0.11487 0.11648 0.12036 0.12238 0.12527 0.13097 0.13712 0.14596 0.14724 0.16365 0.16840 0.17798 0.18357 0.18594 0.19064 0.19249 0.19775 0.19888 0.21859 0.22238 0.22521 0.24549 0.27231 0.28550 0.30725 0.32073 0.32533 0.33562 0.33809 0.34307 0.34759 0.35267 0.35582 0.35897 0.35939 0.36156 0.36439 0.37358 0.39503 0.42329 0.43067 0.46188 0.48623 0.51853 0.56786</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 76.23 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="4">1 2 3 4</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="4">0.02707134 0.00124742 0.00000193 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="4">0.00120397 0.00000168 0.00000078 0.00000078</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="140">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="140">2.52446 2.85382 3.02911 2.75934 2.04161 2.60218 2.61832 2.77205 2.64192 2.04939 2.64610 2.84526 2.62705 2.05046 2.62583 2.04717 2.82828 1.93366 2.28348 3.54675 3.59913 2.05530 2.05401 2.05691 2.06755 2.06341 2.06241 1.87020 2.36462 2.04693 1.94091 2.15344 2.18858 2.16993 2.22495 1.88825 2.04982 2.12954 2.10382 2.07584 2.10453 2.10266 2.13740 2.06927 2.07652 2.06765 2.10620 2.10933 1.88328 2.33417 2.06571 1.84199 1.98211 1.85347 1.98195 1.91616 1.88369 1.93187 1.90623 1.90541 1.91757 1.88297 1.91970 1.87906 1.89336 1.89561 1.92029 1.93763 1.93627 1.92997 1.93884 1.94493 1.87711 1.88141 1.88912 0.00014 3.11850 -3.07976 0.03859 -0.00948 2.17252 -2.04331 3.08346 -1.01772 1.04963 2.57543 0.46202 -1.63760 -0.49983 -2.61324 1.57033 0.00992 -3.13962 -3.10786 0.02577 -0.00386 3.14059 -3.13294 0.01151 3.13636 0.00130 -0.01569 3.13244 -3.13690 0.96418 -1.14615 0.01558 -2.16653 2.00632 0.00608 -3.11717 -3.13832 0.02161 -0.00621 3.13407 3.11707 -0.02584 1.75015 -2.45015 -0.34211 -1.37282 0.71006 2.81810 0.00359 -3.14143 -3.13668 0.00148 -3.13402 -0.00103 0.01100 -3.13919 -1.03960 1.03793 -3.13908 1.06523 -3.14042 -1.03424 -3.08947 -1.01193 1.09424</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="140">-0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="140">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="140">0.00003 -0.00002 0.00002 0.00004 -0.00000 0.00075 -0.00068 -0.00014 -0.00086 -0.00002 0.00079 0.00005 -0.00077 0.00012 0.00071 0.00000 0.00007 -0.00003 -0.00002 0.00016 -0.00012 -0.00000 -0.00000 -0.00001 -0.00033 0.00060 -0.00024 -0.00012 0.00017 -0.00005 -0.00010 0.00007 0.00003 0.00009 -0.00016 0.00008 -0.00010 -0.00009 0.00019 0.00006 0.00216 -0.00216 0.00006 -0.00030 0.00024 -0.00008 0.00017 -0.00009 0.00012 -0.00010 -0.00002 0.00001 -0.00039 0.00032 -0.00051 0.00047 0.00018 -0.00004 -0.00013 0.00019 -0.00001 0.00004 -0.00004 -0.00011 0.00014 0.00002 -0.00005 -0.00018 0.00017 0.00071 -0.00120 0.00039 -0.00058 0.00129 -0.00060 0.00029 0.00037 0.00024 0.00032 -0.00072 -0.00161 -0.00140 -0.00067 -0.00156 -0.00135 -0.00081 -0.00068 -0.00067 -0.00086 -0.00073 -0.00072 0.00029 -0.00078 0.00020 -0.00087 0.00098 0.00117 0.00051 0.00071 -0.00113 -0.00025 -0.00075 0.00013 0.00130 0.00212 0.00190 0.00090 0.00172 0.00150 -0.00116 -0.00478 -0.00136 -0.00498 0.00071 0.00114 0.00437 0.00480 0.09995 0.09891 0.09759 0.09625 0.09521 0.09390 0.00003 0.00042 -0.00041 -0.00002 0.00089 -0.00027 0.00050 -0.00066 0.00247 0.00243 0.00273 0.00179 0.00175 0.00205 0.00218 0.00214 0.00244</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="140">0.00003 -0.00002 0.00002 0.00004 -0.00000 0.00075 -0.00068 -0.00014 -0.00086 -0.00002 0.00079 0.00005 -0.00077 0.00012 0.00070 0.00000 0.00007 -0.00003 -0.00002 0.00016 -0.00012 -0.00000 -0.00000 -0.00001 -0.00033 0.00060 -0.00024 -0.00012 0.00017 -0.00005 -0.00010 0.00007 0.00003 0.00009 -0.00016 0.00008 -0.00010 -0.00009 0.00019 0.00006 0.00215 -0.00216 0.00006 -0.00030 0.00024 -0.00008 0.00017 -0.00009 0.00012 -0.00010 -0.00002 0.00001 -0.00039 0.00032 -0.00051 0.00047 0.00018 -0.00004 -0.00013 0.00019 -0.00001 0.00004 -0.00004 -0.00011 0.00014 0.00002 -0.00005 -0.00018 0.00017 0.00071 -0.00120 0.00039 -0.00058 0.00129 -0.00060 0.00029 0.00037 0.00024 0.00032 -0.00072 -0.00161 -0.00140 -0.00067 -0.00156 -0.00135 -0.00081 -0.00068 -0.00067 -0.00086 -0.00073 -0.00072 0.00029 -0.00078 0.00020 -0.00087 0.00098 0.00117 0.00051 0.00071 -0.00113 -0.00025 -0.00075 0.00013 0.00130 0.00212 0.00190 0.00090 0.00172 0.00150 -0.00116 -0.00478 -0.00136 -0.00498 0.00071 0.00114 0.00436 0.00480 0.09995 0.09891 0.09759 0.09625 0.09521 0.09389 0.00003 0.00042 -0.00041 -0.00002 0.00089 -0.00027 0.00050 -0.00066 0.00247 0.00243 0.00273 0.00179 0.00175 0.00205 0.00218 0.00214 0.00244</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="140">2.52449 2.85380 3.02913 2.75938 2.04161 2.60293 2.61765 2.77191 2.64106 2.04938 2.64689 2.84531 2.62628 2.05058 2.62653 2.04717 2.82835 1.93364 2.28346 3.54690 3.59902 2.05530 2.05401 2.05689 2.06722 2.06401 2.06217 1.87009 2.36479 2.04688 1.94081 2.15351 2.18860 2.17002 2.22479 1.88832 2.04972 2.12945 2.10401 2.07590 2.10669 2.10050 2.13745 2.06897 2.07676 2.06757 2.10637 2.10924 1.88340 2.33407 2.06569 1.84200 1.98172 1.85380 1.98144 1.91663 1.88387 1.93182 1.90610 1.90560 1.91756 1.88301 1.91966 1.87896 1.89350 1.89563 1.92024 1.93745 1.93645 1.93069 1.93763 1.94532 1.87653 1.88269 1.88852 0.00043 3.11886 -3.07953 0.03891 -0.01020 2.17091 -2.04472 3.08279 -1.01929 1.04827 2.57462 0.46134 -1.63826 -0.50070 -2.61398 1.56961 0.01021 -3.14041 -3.10766 0.02490 -0.00289 -3.14143 -3.13242 0.01222 3.13523 0.00105 -0.01643 3.13257 -3.13560 0.96630 -1.14426 0.01647 -2.16481 2.00782 0.00492 -3.12196 -3.13968 0.01663 -0.00550 3.13521 3.12143 -0.02105 1.85010 -2.35124 -0.24452 -1.27657 0.80528 2.91199 0.00361 -3.14101 -3.13709 0.00147 -3.13313 -0.00130 0.01150 -3.13985 -1.03713 1.04036 -3.13634 1.06702 -3.13867 -1.03219 -3.08729 -1.00980 1.09669</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">0.000016 0.000003 0.167280 0.027083</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 NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.115541e-06</scalar>
                     </list>
                  </module>
               </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="351">0.000000 1.335888 0.000000 2.370512 2.301270 0.000000 3.719072 3.633338 1.377015 0.000000 4.690909 4.234076 2.371776 1.398042 0.000000 4.644132 3.815617 2.710251 2.410315 1.400257 0.000000 3.673318 2.620764 2.383146 2.823359 2.446028 1.390177 0.000000 2.308221 1.460181 1.385556 2.442912 2.804412 2.388495 1.389528 0.000000 4.257317 4.451355 2.157688 1.084492 2.161364 3.400371 3.907812 3.424918 0.000000 5.665755 4.735408 3.795276 3.387254 2.142619 1.085054 2.138088 3.370314 4.290558 0.000000 4.206389 2.957308 3.375818 3.906604 3.424280 2.154731 1.083316 2.156019 4.991078 2.468585 0.000000 1.510177 2.292451 1.466905 2.550728 3.778109 4.162317 3.621118 2.310938 2.855036 5.246093 4.466765 0.000000 2.130744 1.080373 3.338359 4.624723 5.054901 4.394419 3.049218 2.264254 5.495925 5.172553 2.996070 3.338143 0.000000 1.602936 2.721713 3.873663 5.153348 6.235980 6.245828 5.244658 3.900301 5.506462 7.264931 5.678638 2.658774 3.081539 0.000000 2.515547 3.428803 2.479257 3.129569 4.423321 5.019129 4.651869 3.446649 3.069167 6.075988 5.521910 1.496663 4.404758 3.153155 0.000000 2.728327 3.384849 2.711928 3.384273 4.480864 4.915278 4.492552 3.401569 3.504084 5.915104 5.275362 2.100162 4.259920 3.456082 1.087619 0.000000 2.739896 3.910717 3.396447 4.137067 5.462896 6.025894 5.546472 4.250364 4.003257 7.094805 6.351116 2.110162 4.779937 2.771209 1.086934 1.781554 0.000000 3.439155 4.239070 2.713022 2.859961 4.183978 5.054752 4.983375 3.938129 2.443897 6.075893 5.959162 2.112948 5.275182 4.145193 1.088468 1.793562 1.792162 0.000000 6.127464 5.737053 3.764776 2.522557 1.505646 2.523113 3.817227 4.309668 2.739272 2.704780 4.677583 5.069348 6.555801 7.631622 5.517740 5.605237 6.554665 5.035077 0.000000 6.612647 6.199906 4.299459 3.115346 2.149911 2.963307 4.239977 4.790882 3.290998 2.996058 5.030347 5.582054 6.982563 8.097758 6.199278 6.415629 7.186907 5.712213 1.094103 0.000000 6.782051 6.258016 4.471882 3.344630 2.154583 2.726646 4.085882 4.809777 3.657815 2.544766 4.789808 5.832279 6.986919 8.327053 6.212820 6.132977 7.282947 5.780308 1.091907 1.763464 0.000000 6.359127 6.180798 4.011255 2.649379 2.158515 3.413153 4.590723 4.831953 2.431194 3.732331 5.534295 5.122804 7.093263 7.767383 5.316362 5.460757 6.318219 4.648606 1.091380 1.765812 1.768984 0.000000 2.046880 2.920799 2.053088 2.878047 4.149324 4.654419 4.208478 2.961896 2.973311 5.724743 5.063982 1.023251 3.904434 2.829048 2.056662 2.936595 2.365459 2.398304 5.325376 5.674819 6.210745 5.327888 0.000000 2.323378 3.582854 4.181764 5.301383 6.518817 6.745315 5.906117 4.531259 5.442884 7.801541 6.470652 2.797388 4.100153 1.208363 3.152809 3.771219 2.530834 3.961468 7.807626 8.204639 8.612017 7.824431 2.574588 0.000000 2.841238 3.334088 5.117356 6.458977 7.344579 7.070301 5.874800 4.725386 6.971221 7.981991 6.012735 4.187642 3.104872 1.876858 4.968105 5.196548 4.644761 5.943947 8.800731 9.145619 9.460674 9.106522 4.246811 2.554276 0.000000 2.863915 3.802216 4.857097 6.047371 7.125478 7.155153 6.182535 4.907393 6.328373 8.148347 6.576041 3.683109 4.051435 1.904579 3.432078 3.297067 2.871134 4.469888 8.478018 9.130400 9.045695 8.508825 4.145439 2.549748 3.097442 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2284345 0.2672821 0.2379510</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">-1388.34045534</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=11111111111111111111111111</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    81 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">78 vectors produced by pass  0 Test12= 2.52D-14 1.23D-09 XBig12= 1.02D+02 5.75D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    78 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">78 vectors produced by pass  1 Test12= 2.52D-14 1.23D-09 XBig12= 8.96D+00 4.28D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">78 vectors produced by pass  2 Test12= 2.52D-14 1.23D-09 XBig12= 2.34D-01 1.05D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">78 vectors produced by pass  3 Test12= 2.52D-14 1.23D-09 XBig12= 2.83D-03 6.63D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">78 vectors produced by pass  4 Test12= 2.52D-14 1.23D-09 XBig12= 2.72D-05 4.72D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">78 vectors produced by pass  5 Test12= 2.52D-14 1.23D-09 XBig12= 2.58D-07 4.71D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">77 vectors produced by pass  6 Test12= 2.52D-14 1.23D-09 XBig12= 2.02D-09 3.78D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">34 vectors produced by pass  7 Test12= 2.52D-14 1.23D-09 XBig12= 1.30D-11 2.80D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.52D-14 1.23D-09 XBig12= 8.25D-14 2.46D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  9 Test12= 2.52D-14 1.23D-09 XBig12= 5.09D-16 2.18D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   584 with    81 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      188.58 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">55 56 57 58 59 60 61 62 63 64</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">-0.363824 -0.362216 -0.344836 -0.337013 -0.317794 0.001181 0.016373 0.029996 0.041771 0.046827</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">2.201170 2.205333 2.396318 2.012182 1.427110 1.348138 1.122345 0.254854 0.187789 0.216436</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.384282593864D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT25685.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 16:19:48 2023</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-10.33397 -10.33022 -10.32993 -10.32829 -10.31927 -10.31532 -10.31517 -10.29815 -9.53169 -9.53142 -7.27820 -7.27780 -7.27234 -7.27226 -7.27225 -7.27193 -6.87241 -1.15653 -1.00124 -0.94581 -0.89670 -0.88685 -0.87774 -0.85775 -0.83508 -0.80491 -0.75403 -0.71887 -0.71231 -0.67109 -0.63428 -0.60803 -0.59562 -0.57451 -0.56218 -0.55191 -0.53243 -0.52800 -0.52308 -0.50722 -0.49143 -0.48821 -0.47134 -0.46105 -0.45233 -0.44922 -0.43660 -0.40370 -0.36812 -0.36382 -0.36222 -0.34484 -0.33701 -0.31779</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="346">0.00118 0.01637 0.03000 0.04177 0.04683 0.05255 0.06437 0.06607 0.06798 0.07347 0.08306 0.08596 0.08844 0.09198 0.10378 0.10952 0.11065 0.11389 0.12044 0.12941 0.12982 0.13407 0.13786 0.14427 0.14883 0.14928 0.15577 0.15722 0.16056 0.16512 0.16669 0.17200 0.17515 0.17874 0.18093 0.18494 0.18686 0.18928 0.19522 0.19741 0.20270 0.20482 0.20710 0.21128 0.21499 0.21694 0.22122 0.22620 0.22695 0.22842 0.23237 0.23667 0.24027 0.24234 0.24670 0.24989 0.25494 0.25698 0.26172 0.26928 0.27285 0.27766 0.28095 0.28489 0.28826 0.28891 0.29796 0.30731 0.31197 0.31415 0.32234 0.32589 0.32808 0.33671 0.33775 0.34251 0.34763 0.35093 0.35877 0.36653 0.37194 0.37744 0.38321 0.38700 0.39147 0.40286 0.40434 0.41178 0.42091 0.44546 0.46162 0.46837 0.47987 0.48572 0.49868 0.51153 0.51936 0.53847 0.54681 0.56243 0.56694 0.58124 0.59305 0.59501 0.60576 0.60820 0.61362 0.61792 0.62612 0.63245 0.63903 0.64167 0.64656 0.64980 0.65852 0.67307 0.68114 0.68642 0.69444 0.69838 0.70121 0.71472 0.72216 0.72812 0.73178 0.73883 0.74252 0.75649 0.75991 0.77518 0.78048 0.78367 0.79055 0.80131 0.81596 0.81636 0.83784 0.84112 0.85066 0.86245 0.88449 0.88700 0.90560 0.91849 0.92451 0.93752 0.94144 0.95133 0.95528 0.97800 0.98446 0.98742 1.00047 1.00408 1.01150 1.02121 1.02428 1.03642 1.04652 1.05420 1.05637 1.07075 1.07910 1.08820 1.09535 1.09938 1.10819 1.11977 1.14112 1.14139 1.15939 1.17098 1.18835 1.18985 1.20374 1.21622 1.22820 1.24639 1.33330 1.34069 1.36599 1.37796 1.39986 1.40816 1.42566 1.43554 1.45217 1.46964 1.49783 1.51832 1.54290 1.54919 1.56396 1.57923 1.58815 1.60354 1.61501 1.61933 1.63874 1.64548 1.66306 1.67049 1.68210 1.68919 1.71677 1.72097 1.74265 1.74733 1.76040 1.78622 1.78942 1.80527 1.81326 1.81599 1.83116 1.85520 1.86937 1.88722 1.89465 1.91544 1.93230 1.93705 1.96381 1.96631 1.98214 1.99641 2.02081 2.03891 2.05222 2.06069 2.07187 2.10110 2.10959 2.13400 2.14147 2.15347 2.17592 2.20767 2.22604 2.24859 2.25558 2.26746 2.28603 2.29898 2.33959 2.34908 2.37221 2.37877 2.41503 2.43581 2.44426 2.45430 2.48565 2.50029 2.50726 2.53207 2.53640 2.54383 2.55832 2.56425 2.58161 2.62498 2.63423 2.64386 2.64957 2.66936 2.67653 2.69920 2.70487 2.72163 2.74147 2.76805 2.78389 2.78733 2.79249 2.80940 2.82083 2.83097 2.84825 2.86878 2.87605 2.88991 2.91381 2.92720 2.94822 2.96163 2.98211 3.00064 3.02865 3.03967 3.04219 3.05942 3.09259 3.10615 3.16805 3.17431 3.19072 3.21604 3.28342 3.31286 3.35681 3.45772 3.50096 3.51344 3.54151 3.59934 3.66164 3.70823 3.74320 3.79197 3.87767 3.88492 3.89116 3.91845 3.95245 4.05081 4.15924 4.26744 4.36816 4.48504 4.72774 4.85264 4.92942 5.02675 9.92825 9.96931 14.65213 23.68069 23.84964 24.03946 24.04402 24.06519 24.10563 24.19382 24.22316 24.30607 24.34998 26.10136 26.16913 26.25739 26.33985 26.59096 26.73627 35.63878 216.00977 216.06252</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">55 56 57 58 59 60 61 62 63 64</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">-0.36382 -0.36222 -0.34484 -0.33701 -0.31779 0.00118 0.01637 0.03000 0.04177 0.04683</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="408">-0.01719 0.00437 0.00425 0.01731 -0.00100 0.00021 -0.00017 0.00017 0.00136 0.00159 -0.02785 0.00696 0.00691 0.02806 -0.00157 0.00043 -0.00017 0.00032 0.00229 0.00282 -0.06272 0.01174 0.01159 0.06530 -0.00324 0.00349 -0.00133 -0.00273 -0.00179 -0.00629 0.00160 -0.00528 -0.00990 -0.02171 -0.05680 -0.05871 0.01090 -0.00114 -0.00082 -0.01379 0.01581 0.01031 0.01208 0.00683 0.11451 0.12291 -0.02522 -0.00628 -0.00101 0.01152 0.08029 -0.01886 -0.02037 -0.07774 0.00332 -0.00226 -0.00169 -0.00185 -0.00768 -0.01313 -0.09504 0.01809 0.01787 0.09862 -0.00530 0.00215 -0.00241 -0.00715 -0.00337 -0.01193 -0.00415 -0.00377 -0.01594 -0.03435 -0.09129 -0.09420 0.02034 -0.00357 -0.00172 -0.02494 0.02027 0.01356 0.01926 0.01328 0.18366 0.19329 -0.04412 -0.00928 -0.00156 0.01918 0.08828 -0.03159 -0.04625 -0.18699 0.01503 0.00194 0.06074 0.05377 -0.05343 0.10975 -0.05254 0.02386 0.00273 0.08036 -0.01682 0.02330 0.00825 0.07860 -0.03657 0.05212 0.02897 -0.04694 -0.02416 -0.02225 -0.07779 -0.13804 0.03547 0.01445 -0.00632 -0.00478 0.04353 0.01101 0.00952 0.01495 0.18803 0.29064 -0.06030 -0.00924 -0.01383 0.03830 0.72985 -0.30136 -0.15175 -0.00739 0.14003 -0.79849 -1.23731 -2.00114 2.91465 -1.17716 -0.05658 -0.08493 0.14510 0.15041 0.08799 -0.06240 -0.35942 -0.14123 0.96339 -0.08202 0.01430 -0.01417 0.00195 -0.00197 0.07659 0.07955 0.58600 1.17070 -1.62956 2.09356 -0.00772 -0.00889 -0.03532 -0.02922 0.06915 0.48419 0.28227 0.43338 -0.72881 1.35315 0.00326 -0.00167 -0.00032 0.00058 -0.00497 0.00984 -0.00414 -0.00042 -0.00104 -0.00169 -0.00424 -0.00013 0.00107 -0.00276 0.01332 -0.00309 0.00414 -0.00016 0.00065 -0.00064 0.00152 0.00153 -0.00025 0.00173 -0.00631 0.00682 -0.00072 0.00531 -0.00261 0.00727 0.00079 0.00056 0.00010 -0.00129 -0.00243 0.00612 -0.00225 0.00065 -0.00246 -0.00029 -0.00630 0.00083 -0.00158 -0.00272 -0.00487 0.00190 -0.00335 0.00021 0.00159 -0.00070 0.00205 0.00219 0.00007 -0.00372 -0.00044 0.00001 -0.00122 -0.00256 -0.00019 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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</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  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">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>
                           <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">12  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <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">16  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">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</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">18  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">19  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>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</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 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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  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">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  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">26  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="408">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="408">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8   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|9   H  1S|2S|3S|4S|5PX|5PY|5PZ|10  H  1S|2S|3S|4S|5PX|5PY|5PZ|11  H  1S|2S|3S|4S|5PX|5PY|5PZ|12  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|13  H  1S|2S|3S|4S|5PX|5PY|5PZ|14  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|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  H  1S|2S|3S|4S|5PX|5PY|5PZ|17  H  1S|2S|3S|4S|5PX|5PY|5PZ|18  H  1S|2S|3S|4S|5PX|5PY|5PZ|19  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|20  H  1S|2S|3S|4S|5PX|5PY|5PZ|21  H  1S|2S|3S|4S|5PX|5PY|5PZ|22  H  1S|2S|3S|4S|5PX|5PY|5PZ|23  H  1S|2S|3S|4S|5PX|5PY|5PZ|24  H  1S|2S|3S|4S|5PX|5PY|5PZ|25  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|26  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="408">1.10479 0.88431 0.23449 0.19234 0.18036 0.77678 0.53407 0.45272 0.44078 0.51274 0.21636 0.15920 0.30538 0.22617 0.03291 -0.02041 0.01287 0.00711 0.01319 0.00852 0.01297 0.02575 1.10440 0.88458 0.22277 0.23281 0.18488 0.75630 0.52136 0.51470 0.45504 0.46248 0.14236 0.23457 0.32173 -0.89593 0.13083 0.02684 0.02976 0.00619 0.01033 0.00794 0.01666 0.01600 1.10441 0.88460 0.20368 0.22942 0.20379 0.75584 0.48014 0.52180 0.49693 0.40660 0.02557 0.21323 0.34652 0.28290 0.22991 0.08558 0.19740 0.01066 0.01444 0.00970 0.02657 0.02571 1.10437 0.88466 0.23516 0.22149 0.18591 0.75353 0.52946 0.50764 0.46106 0.44131 0.14488 0.28865 0.34184 0.28660 0.11212 0.16922 0.04909 0.00465 0.01295 0.00664 0.01818 0.01490 1.10447 0.88486 0.22700 0.22111 0.18007 0.76035 0.52674 0.51204 0.45009 0.40686 0.21087 0.23235 0.32011 -0.32216 0.00917 -0.25817 -0.10389 0.00778 0.01406 0.00907 0.02087 0.02103 1.10442 0.88469 0.23489 0.22054 0.18163 0.75673 0.52797 0.50741 0.45184 0.46211 0.22882 0.21005 0.32109 0.25929 0.07305 0.03388 -0.00325 0.00649 0.00915 0.00780 0.01570 0.01809 1.10440 0.88470 0.23584 0.22100 0.18177 0.75550 0.53312 0.50822 0.45239 0.45221 0.12947 0.26087 0.33159 0.12274 -0.12718 0.11777 0.05952 0.00459 0.01216 0.00680 0.01863 0.01606 1.10437 0.88469 0.23493 0.22274 0.18427 0.76038 0.53203 0.51392 0.46383 0.38243 0.17959 0.22429 0.32548 -0.32777 -0.17068 -0.10915 -0.04392 0.00855 0.01482 0.01009 0.02650 0.01756 0.27047 0.48775 0.04158 -0.02231 0.00439 0.01334 0.00786 0.27187 0.48978 0.02383 -0.03944 0.01159 0.00697 0.00596 0.27062 0.49171 0.01634 -0.03565 0.00420 0.01315 0.00760 1.09545 0.89588 0.25626 0.26078 0.26508 0.86355 0.60371 0.61277 0.61373 0.69414 0.38935 0.39406 0.43730 -0.32541 -0.06305 -0.12049 -0.03272 0.01020 0.00575 0.00504 0.00886 0.00913 0.26822 0.48029 0.01832 -0.06270 0.00650 0.01210 0.00704 1.13247 0.85527 0.15458 0.13296 0.15173 0.61307 0.38256 0.36692 0.39695 0.31054 0.10032 0.15776 0.19805 0.18788 0.10653 0.12302 0.13333 0.03038 0.02234 0.03729 0.03745 0.02893 1.10440 0.88481 0.23647 0.17395 0.22456 0.74269 0.55395 0.43968 0.53160 0.52889 0.35777 0.14339 0.31434 0.09464 0.04882 -0.01050 0.00857 0.01334 0.00497 0.01146 0.01415 0.01144 0.26975 0.46819 -0.01182 -0.01054 0.00463 0.00284 0.01400 0.26964 0.45208 0.00842 -0.01437 0.01397 0.00395 0.00473 0.27165 0.47500 0.03895 0.02940 0.00870 0.00751 0.00568 1.10423 0.88503 0.20866 0.21889 0.22000 0.73163 0.50976 0.51888 0.52357 0.49087 0.22521 0.32490 0.34860 0.14976 0.01219 0.01864 0.01288 0.00729 0.01283 0.00503 0.01219 0.00656 0.26862 0.48026 0.02024 -0.00265 0.00599 0.00637 0.01048 0.27014 0.47926 0.04915 0.00843 0.00842 0.00507 0.00932 0.27101 0.48427 0.05256 -0.00458 0.00447 0.01301 0.00536 0.26377 0.37299 -0.05743 -0.05050 0.00782 0.00701 0.02172 0.26579 0.53211 0.16225 -0.05483 0.00197 0.00344 0.00631 0.77750 1.18746 0.89395 1.08939 0.98669 1.04423 -0.09171 -0.06027 -0.04662 -0.08525 1.54295 1.54617 1.54174 0.42704 0.42106 0.42933 0.37328 0.34070 0.38523 1.00207 0.90194 1.04327 0.53912 0.35007 0.58208 0.00206 0.00062 0.00220 0.00360 0.00492 0.77751 1.18745 0.89419 1.08901 0.98506 1.05482 -0.10588 -0.04935 -0.08464 -0.05973 1.54249 1.54318 1.54529 0.42793 0.42662 0.42274 0.37775 0.37128 0.34906 1.01776 0.99440 0.93360 0.56446 0.51727 0.40039 0.00342 0.00268 0.00406 0.00097 0.00144</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">C C C C C C C C H H H N H B C H H H C H H H H H Cl Cl</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.313385 0.613383 -0.755424 -0.774298 0.565344 -0.512387 -0.282155 0.561067 0.196930 0.229422 0.232014 0.120621 0.270221 -0.660338 -0.433395 0.262940 0.261586 0.163120 -0.547604 0.210698 0.170205 0.173913 0.434625 0.082968 -0.134843 -0.135229</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="14">1 2 3 4 5 6 7 8 12 14 15 19 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">C C C C C C C C N B C C Cl Cl</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.313385 0.883604 -0.755424 -0.577367 0.565344 -0.282965 -0.050141 0.561067 0.555246 -0.577370 0.254251 0.007213 -0.134843 -0.135229</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">253.622 -3.402 179.590 6.160 14.358 132.541</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">206.781 -4.020 181.859 1.725 17.819 141.543</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">-25.2447 -21.5425 -6.0032 0.0028 0.0035 0.0037 6.2822 38.2210 43.7942</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">-21.3603 34.4487 43.2789 94.1107 115.5915 135.0623 179.2909 215.4637 224.7682 255.6736 278.8218 325.0368 329.8750 373.4222 428.4770 463.7080 517.1883 569.0900 597.2191 614.6519 632.9923 679.6763 698.5200 747.0951 769.2157 812.7520 845.3796 852.1899 893.1030 917.6916 944.5811 1000.7793 1005.0532 1024.5025 1032.0149 1052.4278 1067.4658 1121.7433 1135.7750 1150.3311 1168.4778 1189.3379 1211.5815 1252.3981 1282.2220 1300.5777 1324.7057 1368.1241 1385.3441 1421.1569 1458.6765 1469.6579 1485.3895 1488.6885 1500.3323 1505.2823 1550.3604 1656.0097 1699.5631 1708.6149 2483.6012 3049.8146 3092.8831 3118.4151 3140.7132 3190.8947 3194.9210 3198.9656 3208.0811 3217.3749 3255.9862 3469.3622</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">1.0311 5.2110 5.8669 4.8314 4.9244 4.4193 9.5041 3.5495 1.6354 2.6927 3.6845 3.7518 3.6072 3.5648 3.1049 4.4553 3.7803 5.2772 3.5870 5.7826 4.7969 4.3628 5.3592 4.6238 3.9867 3.7206 3.5056 1.3543 1.3551 1.4488 3.5996 1.3611 1.8111 1.4716 1.1383 2.7473 1.5613 1.9466 2.2127 1.4798 1.3499 1.3764 1.4639 1.9614 1.7713 4.3906 1.5327 3.3184 1.3996 1.2593 1.4755 1.3587 1.0540 1.0629 1.0746 1.4095 3.2275 7.6563 7.6124 7.6594 1.0881 1.0380 1.0309 1.0995 1.1032 1.0900 1.0980 1.1036 1.1087 1.0953 1.0973 1.0750</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0003 0.0036 0.0065 0.0252 0.0388 0.0475 0.1800 0.0971 0.0487 0.1037 0.1688 0.2335 0.2313 0.2929 0.3359 0.5644 0.5958 1.0070 0.7538 1.2872 1.1324 1.1875 1.5407 1.5205 1.3898 1.4480 1.4761 0.5795 0.6368 0.7189 1.8923 0.8032 1.0779 0.9100 0.7143 1.7928 1.0482 1.4432 1.6818 1.1537 1.0859 1.1471 1.2661 1.8126 1.7158 4.3757 1.5847 3.6596 1.5826 1.4985 1.8497 1.7290 1.3702 1.3878 1.4252 1.8817 4.5707 12.3707 12.9553 13.1744 3.9546 5.6882 5.8100 6.2997 6.4117 6.5386 6.6038 6.6541 6.7229 6.6801 6.8537 7.6238</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.2791 4.2577 0.1498 2.2516 3.3660 2.1008 10.1078 2.7412 2.7979 3.6103 6.6827 8.2646 3.1652 2.9758 6.9199 21.6847 21.8120 7.8568 12.5816 49.4507 16.6590 85.4587 110.8635 1.8080 6.0191 36.3036 3.4902 24.3720 8.1805 25.8028 6.8061 3.8264 23.5705 9.1539 140.8920 3.0866 14.1189 121.2910 72.0217 27.7442 5.9459 10.3405 13.2419 19.6643 14.5932 4.0364 8.7639 2.4692 15.2528 0.5000 1.0398 6.5607 11.8694 11.7724 23.2506 35.3384 44.6032 1.4303 8.0569 1.3996 216.1848 28.3529 8.7718 13.4926 14.7438 10.8789 0.4270 6.3755 0.3977 5.7269 1.3622 83.9569</array>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.105935e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.025039</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.128619</scalar>
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                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.310501e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.492063</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.948528</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">13.6251 3.5323 2.4791</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">14.2921</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.6287 -90.2893 -99.7601</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5128 -3.7183 8.9947</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.4026 12.9367 3.4659 -3.5128 -3.7183 8.9947</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">208.0147 25.3279 47.5054 28.4673 13.7723 28.2400 10.9298 5.2113 7.1474 -0.2404</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4825.1064 -895.9674 -385.0960 -119.5885 -184.9858 -85.4304 28.1721 -151.4473 -0.9019 -981.9886 -902.9943 -215.4960 58.3315 -55.4947 -20.4730</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1388.3404553</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.658E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.29E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2055499</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2184921</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ETot">-1388.1219632</scalar>
                  <scalar dataType="xsd:string" dictRef="x:HTot">-1388.121019</scalar>
                  <scalar dataType="xsd:string" dictRef="x:GTot">-1388.1758294</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.1949586,9.6181238,2.5768348,-2.6116506,-2.7644293,6.6873567</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12B1Cl2N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">5.3605098 1.3897072 0.9753514</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
                         size="234"
                         units="nonsi:unknown">-0.1441024 0.188046 0.0177542 0.1596851 0.1202786 0.1941619 0.1564672 0.264604 -0.1849196 -0.1204454 0.1542235 0.0708122 0.2042932 0.0003013 0.0728573 0.1056421 0.032408 -0.0575107 0.2557908 -0.0405145 0.0454727 -0.3386041 0.0748145 0.0619565 -0.2004846 0.1035084 -0.0272534 -0.2113764 -0.1068612 -0.0739625 0.1259695 0.0095882 0.0662657 0.0520924 0.0428669 -0.0662056 0.3436131 0.178511 0.1202379 0.1417954 -0.0587513 0.0295561 0.1722977 0.0434759 -0.0601354 -0.0229349 -0.059321 -0.0363929 -0.2668949 -0.0103117 0.0514394 -0.1440383 0.0539498 -0.1142682 -0.093075 -0.0528086 -0.0300307 0.0087326 0.1029282 0.1210279 0.0081947 0.1162876 -0.0654908 0.3844624 -0.0552612 -0.0226809 0.0263591 -0.1698947 -0.0932363 0.009552 -0.1055303 0.0090469 0.1037348 0.003227 0.0076791 -0.0129402 -0.0143333 -0.0858808 0.0078942 -0.0744835 0.112327 -0.0637842 0.0798854 0.0377446 0.0638136 0.0725538 -0.0352879 0.036257 -0.0368261 0.1288533 0.0837311 -0.0245659 -0.013397 -0.0074176 -0.007992 -0.0811284 -0.0001534 -0.0846575 0.1136749 -0.5018304 -0.1071852 -0.0150851 0.1295048 -0.5033871 -0.1039899 0.0610751 -0.0929198 -0.0404042 0.0697265 -0.027238 -0.0251508 -0.0448173 0.062538 -0.0381869 -0.0241375 -0.038657 0.1348746 1.3946365 0.0882077 0.0798116 0.1898656 1.3452605 -0.4643365 0.2152307 -0.4657378 0.9856466 0.0905388 -0.0481958 0.0143101 -0.1575411 0.5009457 -0.0553972 0.1007013 -0.2030961 0.1340662 0.1200015 0.0123523 0.0233238 0.0142675 0.0523237 -0.0660439 0.0165913 0.0033695 0.0146416 0.0426801 0.0668844 0.0346841 0.0462467 0.0818534 0.0299551 0.0457646 0.0323905 0.0909578 0.015727 -0.1054207 -0.0692118 -0.0199049 0.0064504 -0.0012757 -0.0818761 -0.0193857 0.0589722 -0.0738582 -0.0516652 -0.0365034 0.0660394 0.1208488 0.0069887 -0.1222292 -0.0341078 0.0813822 -0.0552683 -0.0257408 -0.0610603 -0.0281622 0.040159 0.075497 -0.1101109 0.0550891 -0.0373288 -0.0595788 -0.020894 0.0420184 -0.0170118 0.0641024 -0.0600754 0.1231712 -0.0270822 -0.0237874 0.0200382 0.0565119 0.0033867 -0.0622162 -0.1240967 -0.0492412 -0.0011237 -0.0302145 0.085638 0.2189909 0.0052455 -0.0037507 0.0225213 0.1532598 0.0186624 -0.0608403 0.0358963 0.281588 -0.2980445 -0.0109286 -0.0155735 -0.007234 -0.3064018 -0.0983271 -0.0285158 -0.1021013 -0.3755858 -0.722869 -0.3019996 0.099678 -0.4447423 -0.9427929 0.2107729 0.0302826 0.0917083 -0.3831404 -0.7765041 0.2055058 -0.1941138 0.2083927 -0.6702448 0.2932664 -0.3677043 0.4392451 -0.7956391</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
                         size="6"
                         units="nonsi:unknown">253.6221055|-3.4015895|179.5902116|6.1603631|14.3578707|132.5412267</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.00138955"
                        y3="-0.23683356"
                        z3="-0.04286387">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004645 -0.000012099 -0.000014883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002242 -0.000001047 0.000006841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000007704 -0.000002534 -0.000015032</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001657 -0.000007075 -0.000000341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001822 -0.000004511 0.000000896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000387 -0.000006826 -0.000000282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000016855 0.000014460 -0.000012393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002772 -0.000004821 0.000000507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001543 -0.000002549 -0.000002953</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000012904 0.000017211 0.000022461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001672 0.000006596 -0.000010396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000758 0.000034043 -0.000001077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000002418 -0.000017307 0.000000710</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000000421 -0.000002957 -0.000001615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000006706 -0.000009779 -0.000000846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000005994 0.000006575 0.000007073</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.26204862"
                        y3="-1.23458526"
                        z3="-0.53526933"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.29702894"
                        y3="0.2761432"
                        z3="0.22815871"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.50345315"
                        y3="0.8662225"
                        z3="0.53232364"/>
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                        id="a5"
                        x3="3.66609043"
                        y3="0.16913682"
                        z3="0.19046539"/>
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                        id="a6"
                        x3="3.54907592"
                        y3="-1.07439701"
                        z3="-0.44250345"/>
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                        id="a7"
                        x3="2.31789183"
                        y3="-1.6480054"
                        z3="-0.73873209"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.16407962"
                        y3="-0.95424544"
                        z3="-0.394926"/>
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                        id="a9"
                        x3="2.56384016"
                        y3="1.83272634"
                        z3="1.0205312"/>
                  <atom elementType="H"
                        id="a10"
                        x3="4.4554107"
                        y3="-1.60688512"
                        z3="-0.71149581"/>
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                        id="a11"
                        x3="2.26107326"
                        y3="-2.61223719"
                        z3="-1.22924488"/>
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                        id="a12"
                        x3="-0.04606649"
                        y3="0.81125714"
                        z3="0.47626907"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.68423027"
                        y3="-2.13494363"
                        z3="-0.95755378"/>
                  <atom elementType="B"
                        id="a14"
                        x3="-2.56828353"
                        y3="0.02999338"
                        z3="0.16461913"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.2678575"
                        y3="2.16831732"
                        z3="-0.11465858"/>
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                        id="a16"
                        x3="-0.14202891"
                        y3="2.08383917"
                        z3="-1.19166598"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.28160089"
                        y3="2.48394428"
                        z3="0.11800083"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.4609273"
                        y3="2.85579286"
                        z3="0.31079689"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.02252143"
                        y3="0.73430824"
                        z3="0.51855886"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.42847554"
                        y3="0.26226307"
                        z3="1.41824488"/>
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                        id="a21"
                        x3="5.72944991"
                        y3="0.55612656"
                        z3="-0.29431556"/>
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                        id="a22"
                        x3="4.97358467"
                        y3="1.80953326"
                        z3="0.69913412"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.21274483"
                        y3="0.87537515"
                        z3="1.48381577"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.75967256"
                        y3="0.70620562"
                        z3="1.14759871"/>
                  <atom elementType="Cl"
                        id="a25"
                        x3="-3.45725111"
                        y3="-1.61384198"
                        z3="0.33822378"/>
                  <atom elementType="Cl"
                        id="a26"
                        x3="-3.2455246"
                        y3="0.98072269"
                        z3="-1.34033266"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.83069999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C10H12BCl2N/c1-7-3-4-8-6-10(11(12)13)14(2)9(8)5-7/h3-6,11,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,25,26,12/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.4/rA:26nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHHHClCl/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s14;s14;/rC:-1.0014,-.2368,-.0429;-.262,-1.2346,-.5353;1.297,.2761,.2282;2.5035,.8662,.5323;3.6661,.1691,.1905;3.5491,-1.0744,-.4425;2.3179,-1.648,-.7387;1.1641,-.9542,-.3949;2.5638,1.8327,1.0205;4.4554,-1.6069,-.7115;2.2611,-2.6122,-1.2292;-.0461,.8113,.4763;-.6842,-2.1349,-.9576;-2.5683,.03,.1646;-.2679,2.1683,-.1147;-.142,2.0838,-1.1917;-1.2816,2.4839,.118;.4609,2.8558,.3108;5.0225,.7343,.5186;5.4285,.2623,1.4182;5.7294,.5561,-.2943;4.9736,1.8095,.6991;-.2127,.8754,1.4838;-2.7597,.7062,1.1476;-3.4573,-1.6138,.3382;-3.2455,.9807,-1.3403;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
