<?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-IRENE4474</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">cl_biphenylene</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jun-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</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,nbo)</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="1.8778"
                        y3="2.47274"
                        z3="-0.15979"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.82921"
                        y3="2.53947"
                        z3="-1.57694"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.54584"
                        y3="4.0139"
                        z3="-1.49504"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.53219"
                        y3="3.93898"
                        z3="-0.08546"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.38558"
                        y3="5.17847"
                        z3="-2.1930"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.26301"
                        y3="5.03768"
                        z3="0.71417"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.17903"
                        y3="6.31946"
                        z3="-1.38982"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.41604"
                        y3="5.24259"
                        z3="-3.2731"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.11124"
                        y3="6.2557"
                        z3="-0.00906"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.04487"
                        y3="7.28466"
                        z3="-1.86629"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.91323"
                        y3="7.17129"
                        z3="0.5333"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.0417"
                        y3="1.45688"
                        z3="-2.37523"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.00927"
                        y3="1.50254"
                        z3="-3.45734"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.32033"
                        y3="0.23692"
                        z3="-1.70396"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.48629"
                        y3="-0.66159"
                        z3="-2.28719"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.40605"
                        y3="0.17438"
                        z3="-0.33201"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.2102"
                        y3="1.3157"
                        z3="0.51155"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.64908"
                        y3="-0.77452"
                        z3="0.13349"/>
                  <atom elementType="B"
                        id="a19"
                        x3="2.50358"
                        y3="1.20108"
                        z3="2.01882"/>
                  <atom elementType="N"
                        id="a20"
                        x3="1.14452"
                        y3="4.95871"
                        z3="2.09731"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.06415"
                        y3="6.19377"
                        z3="2.85006"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.10479"
                        y3="6.71883"
                        z3="2.71437"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.17341"
                        y3="5.95955"
                        z3="3.91063"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.8776"
                        y3="6.86484"
                        z3="2.57002"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.25025"
                        y3="3.92969"
                        z3="2.60801"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.52406"
                        y3="3.6767"
                        z3="3.63374"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.79617"
                        y3="4.27159"
                        z3="2.59394"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.31543"
                        y3="3.02671"
                        z3="2.00387"/>
                  <atom elementType="Cl"
                        id="a29"
                        x3="2.79763"
                        y3="2.68073"
                        z3="3.12384"/>
                  <atom elementType="Cl"
                        id="a30"
                        x3="2.66915"
                        y3="-0.46633"
                        z3="2.84902"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
               </bondArray>
               <formula concise="C14H12BCl2N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">263.8735</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/C14H12BCl2N/c1-18(2)12-8-4-6-10-9-5-3-7-11(15(16)17)13(9)14(10)12/h3-8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;/rC:1.8778,2.4727,-.1598;1.8292,2.5395,-1.5769;1.5458,4.0139,-1.495;1.5322,3.939,-.0855;1.3856,5.1785,-2.193;1.263,5.0377,.7142;1.179,6.3195,-1.3898;1.416,5.2426,-3.2731;1.1112,6.2557,-.0091;1.0449,7.2847,-1.8663;.9132,7.1713,.5333;2.0417,1.4569,-2.3752;2.0093,1.5025,-3.4573;2.3203,.2369,-1.704;2.4863,-.6616,-2.2872;2.4061,.1744,-.332;2.2102,1.3157,.5115;2.6491,-.7745,.1335;2.5036,1.2011,2.0188;1.1445,4.9587,2.0973;1.0641,6.1938,2.8501;.1048,6.7188,2.7144;1.1734,5.9596,3.9106;1.8776,6.8648,2.57;.2502,3.9297,2.608;.5241,3.6767,3.6337;-.7962,4.2716,2.5939;.3154,3.0267,2.0039;2.7976,2.6807,3.1238;2.6692,-.4663,2.849;</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_biphenylene.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_biphenylene.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=1,40=1,96=20/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=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=1,40=1,96=20/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">cl_biphenylene</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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 21 25 22 23 24 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4196 1.5083 1.3784 1.5036 1.3618 1.4116 1.3671 1.3853 1.4105 1.0824 1.4247 1.3905 1.3839 1.0847 1.0824 1.0836 1.42 1.084 1.3761 1.4327 1.0845 1.5398 1.87 1.87 1.4486 1.4558 1.102 1.0916 1.0911 1.0914 1.101 1.0884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 30 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">89.7514 122.2717 147.9187 89.895 122.8549 147.2328 90.2388 146.0541 123.6324 90.0096 147.5657 122.4234 114.5519 123.8204 121.6271 113.9386 123.0727 122.9879 122.5492 119.194 118.2421 122.7295 119.2289 118.0283 123.1793 115.8796 120.9405 119.1965 121.5049 119.2898 122.8415 118.7952 118.3546 114.5136 125.8155 119.4067 123.332 121.1854 115.4212 118.2427 116.196 112.7222 112.9876 108.4436 110.4653 107.9987 108.928 107.8614 109.8422 111.0916 110.7883 108.8112 108.3216 107.907</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 6 6 6 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 29 30 22 23 24 22 23 24 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">2.3731 -178.7577 -175.5802 3.289 -2.5279 177.9429 174.2128 -5.3164 -4.2367 169.785 179.6188 -6.3595 -2.5357 173.8924 179.2196 -4.3523 -179.7811 -0.0508 -1.8707 177.8595 2.3864 -177.9127 -175.2188 4.4821 -176.7435 2.968 -1.0347 178.6768 174.6572 -5.6608 -4.7851 174.8969 -1.5448 179.8772 178.7367 0.1587 2.2492 -179.1073 -177.4331 1.2104 170.7925 -50.3637 -9.554 129.2898 0.9096 -177.7493 179.5005 0.8416 179.2679 -1.8178 -0.9954 177.9189 0.6422 -178.268 179.5555 0.6453 2.3728 -172.0638 -178.7124 6.851 -13.0477 169.9355 160.7074 -16.3095 71.2889 -169.0215 -51.0154 -68.9039 50.7857 168.7918 156.9892 -82.5733 37.3555 -61.954 58.4835 178.4123</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 out of a maximum of 180</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="84">0.00509 0.00674 0.01081 0.01362 0.01474 0.01486 0.01666 0.01808 0.01835 0.01945 0.01974 0.02044 0.02057 0.02070 0.02127 0.02129 0.02203 0.02287 0.02312 0.02567 0.03020 0.05544 0.07161 0.07327 0.07421 0.07724 0.08295 0.15559 0.15952 0.15984 0.15995 0.15999 0.16000 0.16008 0.16008 0.16019 0.16031 0.16171 0.16275 0.19719 0.21422 0.21727 0.21995 0.22169 0.22233 0.23049 0.23652 0.24105 0.24839 0.24987 0.25070 0.27152 0.28921 0.29086 0.31542 0.31970 0.33475 0.33623 0.34624 0.34649 0.34703 0.34897 0.35345 0.35433 0.35489 0.35518 0.35571 0.35703 0.35808 0.37435 0.37841 0.38514 0.39114 0.40673 0.41655 0.42998 0.44637 0.47032 0.47691 0.48598 0.49936 0.50427 0.51408 0.62476</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.91095470e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">2.68138 2.84474 2.60727 2.84255 2.57277 2.67006 2.58188 2.61870 2.66736 2.04544 2.69388 2.62491 2.61382 2.04980 2.04545 2.04743 2.68401 2.04846 2.60022 2.71051 2.04936 2.91227 3.32802 3.34129 2.73729 2.74882 2.08184 2.06265 2.06181 2.06356 2.07969 2.05851 1.56938 2.14013 2.57346 1.56691 2.14251 2.57372 1.57418 2.55097 2.15744 1.57007 2.57679 2.13602 1.99900 2.16165 2.12253 1.98777 2.15063 2.14473 2.13963 2.07986 2.06331 2.14162 2.08126 2.05998 2.15171 2.02031 2.11116 2.07991 2.12422 2.07893 2.14382 2.07048 2.06852 1.99229 2.18384 2.10131 2.11578 2.12013 2.04533 2.06759 2.03219 1.97290 1.97172 1.89292 1.92779 1.88568 1.90107 1.88214 1.91711 1.94216 1.93675 1.89791 1.88944 1.87904 0.04980 -3.09978 -3.07504 0.05857 -0.05302 3.05721 3.06234 -0.11062 -0.08677 2.93951 3.08597 -0.17093 -0.05306 3.04652 3.10102 -0.08258 -3.13753 0.00485 -0.01078 3.13160 0.05001 -3.07170 -3.06350 0.09798 -3.11269 0.02863 -0.02155 3.11978 3.07266 -0.08016 -0.10608 3.02429 -0.03436 3.13774 3.10749 -0.00359 0.05115 -3.11857 -3.07926 0.03421 2.99724 -0.84147 -0.15658 2.28790 0.01889 -3.09490 3.13025 0.01646 3.12749 -0.03136 -0.01334 3.11100 -0.00215 -3.11418 3.12220 0.01017 0.06014 -2.97214 -3.11098 0.13992 -0.55363 2.65689 2.46595 -0.60671 1.24156 -2.95175 -0.89261 -1.22528 0.86460 2.92374 2.75572 -1.42484 0.66714 -1.04613 1.05650 -3.13471</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">0.00001 0.00004 0.00003 -0.00007 -0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00009 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00004 0.00005 0.00001 0.00003 -0.00005 0.00003 -0.00003 0.00000 -0.00003 0.00004 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00004 -0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00000 -0.00007 0.00005 -0.00000 0.00003 -0.00004 0.00003 0.00006 -0.00005 -0.00004 0.00002 0.00004 0.00000 0.00001 -0.00004 0.00000 -0.00007 0.00001 -0.00004 0.00001 0.00009 0.00001 -0.00009 0.00008 -0.00002 -0.00001 0.00001 -0.00012 -0.00011 -0.00005 -0.00018 0.00009 -0.00004 -0.00001 -0.00014 0.00014 0.00001 0.00006 0.00008 -0.00012 -0.00010 0.00001 -0.00000 0.00010 0.00009 0.00012 0.00015 -0.00004 -0.00001 -0.00010 -0.00011 -0.00008 -0.00009 -0.00001 0.00001 -0.00004 -0.00002 0.00004 -0.00005 0.00004 -0.00005 0.00020 0.00023 0.00019 0.00022 0.00001 0.00010 -0.00001 0.00008 -0.00008 -0.00007 -0.00006 -0.00005 -0.00000 0.00001 0.00001 0.00002 0.00007 0.00019 0.00005 0.00018 0.00020 0.00025 0.00007 0.00011 0.00024 0.00023 0.00021 0.00016 0.00015 0.00014 -0.00028 -0.00038 -0.00030 -0.00023 -0.00032 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">-0.00000 -0.00004 0.00000 0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00008 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00010 -0.00007 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00006 0.00007 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00006 0.00006 0.00003 0.00008 0.00005 -0.00007 0.00002 -0.00009 -0.00000 -0.00005 -0.00004 -0.00002 -0.00001 -0.00007 -0.00005 -0.00002 0.00000 0.00001 -0.00002 -0.00005 -0.00008 0.00006 0.00001 0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00009 -0.00004 0.00001 0.00007 0.00002 -0.00001 -0.00002 -0.00005 -0.00000 0.00004 -0.00006 -0.00001 -0.00001 0.00015 0.00004 0.00021 -0.00001 -0.00005 0.00002 -0.00002 0.00004 0.00001 -0.00000 -0.00003 -0.00001 -0.00002 -0.00004 -0.00004 0.00003 0.00002 0.00004 0.00003 -0.00006 -0.00001 -0.00005 -0.00000 -0.00016 -0.00013 -0.00016 -0.00031 -0.00028 -0.00031 -0.00014 -0.00010 -0.00016 0.00003 0.00007 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00008 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00002 0.00002 -0.00004 -0.00000 -0.00005 0.00004 -0.00004 0.00001 0.00003 0.00009 0.00007 -0.00002 -0.00002 0.00000 0.00003 0.00002 0.00001 -0.00005 0.00002 -0.00003 0.00000 -0.00003 0.00002 0.00003 0.00007 -0.00006 0.00016 0.00003 -0.00008 0.00003 -0.00022 -0.00011 -0.00010 -0.00022 0.00007 -0.00005 -0.00008 -0.00019 0.00013 0.00001 0.00007 0.00005 -0.00017 -0.00019 0.00007 0.00000 0.00015 0.00008 0.00009 0.00016 -0.00005 0.00002 -0.00019 -0.00015 -0.00007 -0.00002 0.00001 -0.00000 -0.00006 -0.00007 0.00003 -0.00002 -0.00001 -0.00006 0.00019 0.00038 0.00023 0.00043 -0.00000 0.00004 0.00001 0.00005 -0.00005 -0.00006 -0.00007 -0.00008 -0.00002 -0.00001 -0.00003 -0.00002 0.00010 0.00022 0.00009 0.00020 0.00015 0.00023 0.00002 0.00011 0.00008 0.00009 0.00006 -0.00014 -0.00013 -0.00017 -0.00042 -0.00047 -0.00046 -0.00020 -0.00024 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">2.68139 2.84474 2.60730 2.84252 2.57276 2.67006 2.58189 2.61873 2.66734 2.04544 2.69389 2.62482 2.61383 2.04980 2.04544 2.04743 2.68402 2.04846 2.60021 2.71051 2.04937 2.91228 3.32800 3.34125 2.73728 2.74882 2.08184 2.06265 2.06180 2.06357 2.07969 2.05849 1.56937 2.14010 2.57349 1.56692 2.14252 2.57369 1.57418 2.55095 2.15746 1.57006 2.57681 2.13601 1.99899 2.16165 2.12254 1.98775 2.15067 2.14471 2.13964 2.07986 2.06329 2.14163 2.08128 2.05995 2.15170 2.02031 2.11118 2.07993 2.12421 2.07892 2.14384 2.07050 2.06848 1.99229 2.18378 2.10135 2.11574 2.12015 2.04535 2.06768 2.03226 1.97288 1.97169 1.89292 1.92783 1.88570 1.90109 1.88209 1.91713 1.94213 1.93675 1.89788 1.88946 1.87907 0.04987 -3.09984 -3.07488 0.05860 -0.05309 3.05724 3.06212 -0.11073 -0.08688 2.93929 3.08603 -0.17098 -0.05313 3.04633 3.10115 -0.08257 -3.13745 0.00491 -0.01095 3.13141 0.05008 -3.07170 -3.06335 0.09806 -3.11260 0.02879 -0.02159 3.11980 3.07247 -0.08031 -0.10615 3.02426 -0.03435 3.13774 3.10743 -0.00365 0.05118 -3.11858 -3.07927 0.03415 2.99742 -0.84109 -0.15634 2.28833 0.01889 -3.09486 3.13025 0.01651 3.12744 -0.03142 -0.01340 3.11092 -0.00216 -3.11418 3.12217 0.01015 0.06024 -2.97193 -3.11090 0.14013 -0.55348 2.65712 2.46597 -0.60661 1.24163 -2.95165 -0.89255 -1.22543 0.86447 2.92357 2.75530 -1.42531 0.66668 -1.04633 1.05625 -3.13495</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">0.000039 0.000004 0.001287 0.000238</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">-1.437275e-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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 21 25 22 23 24 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4189 1.5054 1.3797 1.5042 1.3615 1.4129 1.3663 1.3858 1.4115 1.0824 1.4255 1.389 1.3832 1.0847 1.0824 1.0835 1.4203 1.084 1.376 1.4343 1.0845 1.5411 1.7611 1.7681 1.4485 1.4546 1.1017 1.0915 1.0911 1.092 1.1005 1.0893</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 30 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">89.9186 122.6205 147.4483 89.7774 122.7566 147.4632 90.1939 146.1598 123.6124 89.9584 147.639 122.3847 114.5342 123.8536 121.6121 113.8907 123.2223 122.8837 122.5919 119.1669 118.2189 122.7059 119.2473 118.0279 123.284 115.7553 120.9606 119.1701 121.709 119.1137 122.8317 118.6299 118.5173 114.1498 125.1245 120.3959 121.2251 121.4748 117.1885 118.464 116.4357 113.0389 112.971 108.4564 110.4543 108.0414 108.9236 107.8387 109.8424 111.2777 110.9674 108.7423 108.2572 107.6611</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 6 6 6 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 29 30 22 23 24 22 23 24 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">2.8531 -177.6044 -176.1867 3.3558 -3.0376 175.165 175.4593 -6.338 -4.9718 168.4218 176.8129 -9.7936 -3.04 174.5529 177.6754 -4.7317 -179.767 0.2781 -0.6177 179.4274 2.8652 -175.9956 -175.5255 5.6137 -178.344 1.6407 -1.2347 178.75 176.0505 -4.5927 -6.078 173.2788 -1.9689 179.7795 178.0461 -0.2055 2.9308 -178.6808 -176.4285 1.9599 171.7291 -48.2127 -8.9711 131.0871 1.0825 -177.3246 179.3499 0.9428 179.1917 -1.7969 -0.7642 178.2472 -0.1229 -178.4293 178.889 0.5827 3.4456 -170.2913 -178.2462 8.0169 -31.7207 152.2286 141.2885 -34.7621 71.136 -169.1226 -51.1427 -70.2036 49.5378 167.5178 157.8911 -81.6372 38.2242 -59.9388 60.5328</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">17</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="1.877801"
                                 y3="2.472741"
                                 z3="-0.15979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.829211"
                                 y3="2.539468"
                                 z3="-1.576939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.545838"
                                 y3="4.013897"
                                 z3="-1.495039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.532193"
                                 y3="3.938977"
                                 z3="-0.085458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.385578"
                                 y3="5.178465"
                                 z3="-2.1930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.263011"
                                 y3="5.037682"
                                 z3="0.714167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.179034"
                                 y3="6.319462"
                                 z3="-1.389821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.416035"
                                 y3="5.242585"
                                 z3="-3.273102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.11124"
                                 y3="6.255697"
                                 z3="-0.009059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.044868"
                                 y3="7.28466"
                                 z3="-1.866289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.913227"
                                 y3="7.171289"
                                 z3="0.533301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.041696"
                                 y3="1.456883"
                                 z3="-2.375225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.009271"
                                 y3="1.502544"
                                 z3="-3.457337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.320327"
                                 y3="0.236922"
                                 z3="-1.703959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.48629"
                                 y3="-0.661585"
                                 z3="-2.287188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.406051"
                                 y3="0.174375"
                                 z3="-0.332006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.210202"
                                 y3="1.315695"
                                 z3="0.511548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.649077"
                                 y3="-0.774517"
                                 z3="0.133493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a19"
                                 x3="2.503583"
                                 y3="1.201079"
                                 z3="2.018817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="1.144524"
                                 y3="4.958706"
                                 z3="2.097311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.064147"
                                 y3="6.193769"
                                 z3="2.850063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.104794"
                                 y3="6.718827"
                                 z3="2.714371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.17341"
                                 y3="5.959545"
                                 z3="3.91063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.877597"
                                 y3="6.86484"
                                 z3="2.570017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.250252"
                                 y3="3.929687"
                                 z3="2.608005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.524058"
                                 y3="3.676704"
                                 z3="3.633737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.79617"
                                 y3="4.271588"
                                 z3="2.593939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.31543"
                                 y3="3.026705"
                                 z3="2.003866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a29"
                                 x3="2.797632"
                                 y3="2.680728"
                                 z3="3.123839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a30"
                                 x3="2.669146"
                                 y3="-0.466332"
                                 z3="2.849016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H12BCl2N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">263.8735</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H12BCl2N/c1-18(2)12-8-4-6-10-9-5-3-7-11(15(16)17)13(9)14(10)12/h3-8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;/rC:1.8778,2.4727,-.1598;1.8292,2.5395,-1.5769;1.5458,4.0139,-1.495;1.5322,3.939,-.0855;1.3856,5.1785,-2.193;1.263,5.0377,.7142;1.179,6.3195,-1.3898;1.416,5.2426,-3.2731;1.1112,6.2557,-.0091;1.0449,7.2847,-1.8663;.9132,7.1713,.5333;2.0417,1.4569,-2.3752;2.0093,1.5025,-3.4573;2.3203,.2369,-1.704;2.4863,-.6616,-2.2872;2.4061,.1744,-.332;2.2102,1.3157,.5115;2.6491,-.7745,.1335;2.5036,1.2011,2.0188;1.1445,4.9587,2.0973;1.0641,6.1938,2.8501;.1048,6.7188,2.7144;1.1734,5.9595,3.9106;1.8776,6.8648,2.57;.2503,3.9297,2.608;.5241,3.6767,3.6337;-.7962,4.2716,2.5939;.3154,3.0267,2.0039;2.7976,2.6807,3.1238;2.6691,-.4663,2.849;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.419551 0.000000 2.065975 1.503645 0.000000 1.508250 2.066727 1.411637 0.000000 3.420112 2.746024 1.367133 2.449400 0.000000 2.778613 3.436688 2.451269 1.385284 2.913153 0.000000 4.098599 3.840065 2.336931 2.737297 1.410543 2.465112 0.000000 4.192610 3.217845 2.165186 3.445861 1.082432 3.995462 2.182334 0.000000 3.862783 4.096839 2.724459 2.355893 2.450569 1.424658 1.383895 3.431220 0.000000 5.173053 4.818274 3.329668 3.821314 2.158444 3.428593 1.084726 2.507381 2.124258 0.000000 4.846352 5.171644 3.805717 3.348705 3.409865 2.169641 2.120062 4.296675 1.082438 2.405871 0.000000 2.442741 1.361764 2.749350 3.415174 3.783367 4.792996 5.035860 3.940707 5.430756 5.934279 6.510561 0.000000 3.439823 2.154885 3.220602 4.187288 3.936996 5.518655 5.307223 3.791277 5.940500 6.074074 7.018630 1.083560 0.000000 2.753030 2.357763 3.861220 4.116541 5.052897 5.478371 6.196654 5.323215 6.368691 7.164060 7.420964 1.420049 2.184694 0.000000 3.836676 3.344091 4.834468 5.188746 5.943620 6.556385 7.158855 6.080847 7.411439 8.086882 8.472520 2.166407 2.506043 1.083981 0.000000 2.364570 2.734276 4.102992 3.872550 5.435585 5.104192 6.355048 5.942805 6.226019 7.400202 7.206531 2.439739 3.418942 1.376051 2.127911 0.000000 1.378383 2.450419 3.427545 2.774477 4.787022 3.845961 5.451256 5.511329 5.087472 6.529981 5.997549 2.895132 3.978358 2.466648 3.437846 1.432673 0.000000 3.350458 3.818410 5.176694 4.848958 6.515136 6.003334 7.403111 7.023589 7.197859 8.457124 8.143025 3.411997 4.299816 2.123044 2.428775 1.084503 2.168991 0.000000 2.599049 3.895577 4.601783 3.587152 5.899910 4.238001 6.290555 6.746921 5.621393 7.364228 6.354479 4.425650 5.506677 3.849967 4.691641 2.567100 1.539828 2.734702 0.000000 3.436891 4.452148 3.736134 2.440208 4.302693 1.390454 3.743386 5.384760 2.473881 4.596751 2.719402 5.750762 6.599012 6.174740 7.253402 5.512064 4.113617 6.244206 3.996619 0.000000 4.854616 5.791164 4.885057 3.731010 5.154284 2.436829 4.243302 6.206587 2.860180 4.840908 2.519069 7.120205 7.917332 7.602705 8.683877 6.939695 5.529711 7.645179 5.262119 1.448612 0.000000 5.425274 6.233458 5.206956 4.195721 5.300511 2.858064 4.261206 6.304639 2.940152 4.710239 2.369673 7.572558 8.302206 8.151400 9.228087 7.576678 6.203145 8.323732 6.056693 2.135375 1.102024 0.000000 5.405764 6.499263 5.757213 4.492231 6.157061 3.327948 5.312660 7.223497 3.931353 5.928343 3.597551 7.780736 8.651616 8.098607 9.163840 7.279255 5.847567 7.860785 5.290682 2.071386 1.091605 1.774679 0.000000 5.171304 5.992364 4.976205 3.966299 5.076640 2.675893 4.057800 6.081677 2.758621 4.533266 2.274232 7.329962 8.068491 7.898872 8.978308 7.311862 5.927979 8.055533 5.724847 2.096233 1.091083 1.784654 1.764279 0.000000 3.525946 4.683970 4.303557 2.982985 5.089014 2.416600 4.749345 6.137603 3.605641 5.648590 3.905370 5.844366 6.765615 6.042744 7.074077 5.233880 3.881944 5.831561 3.587471 1.455820 2.418075 2.794955 2.582514 3.356310 0.000000 4.203926 5.490708 5.240427 3.862322 6.078517 3.304875 5.713956 7.138069 4.501772 6.598399 4.687887 6.583195 7.564136 6.599218 7.597925 5.615632 4.262102 6.048205 3.557415 2.095021 2.690996 3.205547 2.389496 3.623228 1.091374 0.000000 4.238985 5.223896 4.719232 3.565259 5.338280 2.891482 4.895463 6.344987 3.788205 5.688731 3.946712 6.377197 7.221914 6.668059 7.676988 5.966785 4.702332 6.586858 4.543915 2.117797 2.687221 2.610597 2.908972 3.724857 1.100951 1.782714 0.000000 2.725672 3.918048 3.838071 2.584188 4.836215 2.570070 4.806784 5.828194 3.887360 5.800031 4.438186 4.961932 5.917508 5.054747 6.060467 4.238252 2.957149 4.836682 2.849763 2.104461 3.362577 3.765760 3.601865 4.182365 1.088397 1.767061 1.770190 0.000000 3.416367 4.801573 4.967732 3.672072 6.041636 3.703621 6.019416 7.027999 5.043746 7.012114 5.516068 5.684095 6.732125 5.432094 6.367669 4.286958 3.005404 4.571975 1.870000 2.995949 3.927006 4.870861 3.742697 4.319719 2.883596 2.533990 3.965734 2.745062 0.000000 4.279870 5.415662 6.340748 5.413921 7.676796 6.068687 8.138499 8.464180 7.468690 9.216846 8.171844 5.602244 6.639427 4.620154 5.143165 3.255553 2.974896 2.733029 1.870000 5.685118 6.850764 7.630238 6.682525 7.379056 5.023357 4.730955 5.875488 4.295994 3.161649 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4721881 0.3115001 0.1961030</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-10.31391 -10.31299 -10.31153 -10.30916 -10.30894 -10.30589 -10.30559 -10.30335 -10.30315 -10.30075 -10.29613 -10.29523 -9.59152 -9.58686 -7.33845 -7.33386 -7.33274 -7.33131 -7.32798 -7.32643 -6.97501 -1.06113 -1.02134 -0.95982 -0.94131 -0.91676 -0.91101 -0.87334 -0.85743 -0.82668 -0.81154 -0.77493 -0.73502 -0.72529 -0.67893 -0.66783 -0.63549 -0.59282 -0.58988 -0.58273 -0.56941 -0.56463 -0.55317 -0.54457 -0.52084 -0.51917 -0.51338 -0.50032 -0.49088 -0.48589 -0.48278 -0.47155 -0.46288 -0.45795 -0.44076 -0.43762 -0.43323 -0.42630 -0.40467 -0.40310 -0.39325 -0.38573 -0.37594 -0.35502 -0.29577 -0.27706</array>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">67 68 69 70 71 72 73 74 75 76</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">-0.38573 -0.37594 -0.35502 -0.29577 -0.27706 -0.02750 0.00167 0.03752 0.04425 0.04781</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dictRef="g:totaloccup"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                           </atom>
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                                 y3="1.248885"
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                                 y3="4.954483"
                                 z3="2.099748">
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                                 z3="2.856621">
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                           </atom>
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                                 x3="0.017703"
                                 y3="6.681416"
                                 z3="2.699997">
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                                 y3="6.877084"
                                 z3="2.599627">
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                              </property>
                           </atom>
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                                 id="a25"
                                 x3="0.267568"
                                 y3="3.885167"
                                 z3="2.595753">
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                              </property>
                           </atom>
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                                 id="a26"
                                 x3="0.521308"
                                 y3="3.660186"
                                 z3="3.633752">
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                                 x3="-0.795453"
                                 y3="4.165341"
                                 z3="2.544331">
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                              </property>
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                                 y3="2.977539"
                                 z3="2.007903">
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                              </property>
                           </atom>
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                                 id="a29"
                                 x3="3.365783"
                                 y3="2.583399"
                                 z3="2.858323">
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                              </property>
                           </atom>
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                                 x3="2.272522"
                                 y3="-0.221546"
                                 z3="2.960603">
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                           </atom>
                        </atomArray>
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                           <bond atomRefs2="a2 a3" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H12BCl2N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">263.8735</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H12BCl2N/c1-18(2)12-8-4-6-10-9-5-3-7-11(15(16)17)13(9)14(10)12/h3-8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;/rC:1.9165,2.4861,-.1565;1.8519,2.5477,-1.5726;1.5755,4.024,-1.4898;1.5663,3.9481,-.079;1.4029,5.187,-2.1858;1.2667,5.0392,.7211;1.1837,6.3251,-1.3802;1.4287,5.2528,-3.2659;1.1077,6.2581,-.0008;1.0409,7.2897,-1.8555;.8933,7.1699,.5417;2.0379,1.4576,-2.3667;1.9941,1.4956,-3.4486;2.2977,.2371,-1.6883;2.4413,-.6685,-2.2665;2.3919,.1777,-.3169;2.2394,1.3299,.5237;2.6175,-.7759,.1477;2.5735,1.2489,2.026;1.1199,4.9545,2.0997;.9873,6.1824,2.8566;.0177,6.6814,2.7;1.0779,5.9454,3.9182;1.7884,6.8771,2.5996;.2676,3.8852,2.5958;.5213,3.6602,3.6338;-.7955,4.1653,2.5443;.3989,2.9775,2.0079;3.3658,2.5834,2.8583;2.2725,-.2215,2.9606;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.418926 0.000000 2.063838 1.504214 0.000000 1.505371 2.067226 1.412932 0.000000 3.417169 2.746522 1.366273 2.449565 0.000000 2.776805 3.436660 2.452364 1.385756 2.913849 0.000000 4.095478 3.840858 2.336797 2.736778 1.411506 2.464983 0.000000 4.190649 3.219319 2.164706 3.446419 1.082400 3.996000 2.183024 0.000000 3.860904 4.097709 2.725300 2.356388 2.451287 1.425539 1.383176 3.431424 0.000000 5.169897 4.819083 3.329245 3.820754 2.159002 3.428489 1.084707 2.507632 2.123349 0.000000 4.844834 5.172364 3.806444 3.349342 3.410412 2.170605 2.119388 4.296467 1.082404 2.404745 0.000000 2.440775 1.361451 2.751214 3.414444 3.787408 4.791300 5.039407 3.947622 5.432082 5.938709 6.511443 0.000000 3.438721 2.155558 3.225624 4.189474 3.945938 5.520127 5.315917 3.803923 5.945939 6.084188 7.023624 1.083455 0.000000 2.747711 2.356130 3.860314 4.110557 5.054707 5.470691 6.196811 5.329347 6.365282 7.165651 7.416828 1.420319 2.185064 0.000000 3.831356 3.342661 4.834562 5.183074 5.947452 6.548545 7.160901 6.089901 7.408809 8.090917 8.468960 2.166378 2.506138 1.083997 0.000000 2.362248 2.735953 4.103220 3.867027 5.437281 5.096773 6.354616 5.948234 6.222546 7.400830 7.202305 2.442340 3.420902 1.375977 2.125977 0.000000 1.379709 2.455125 3.428304 2.769679 4.787304 3.839750 5.448998 5.514312 5.083582 6.528057 5.993117 2.900169 3.983257 2.467941 3.438004 1.434341 0.000000 3.350268 3.819956 5.177494 4.844828 6.517411 5.997354 7.403701 7.029339 7.195725 8.458814 8.140221 3.412683 4.299008 2.121177 2.423041 1.084477 2.172257 0.000000 2.593326 3.893242 4.588923 3.568039 5.883715 4.216229 6.269121 6.733957 5.598960 7.342044 6.331197 4.430074 5.510624 3.859510 4.703136 2.582483 1.541107 2.762145 0.000000 3.437759 4.451330 3.736110 2.441103 4.301194 1.389041 3.740726 5.382809 2.472199 4.593836 2.717865 5.746279 6.596340 6.163674 7.240781 5.502321 4.107897 6.236221 3.981183 0.000000 4.858490 5.794491 4.888381 3.734313 5.156521 2.438344 4.243804 6.208399 2.860932 4.840772 2.518483 7.121098 7.920527 7.597411 8.677327 6.935415 5.527828 7.642862 5.248371 1.448511 0.000000 5.419014 6.221456 5.200315 4.194277 5.293705 2.858857 4.258499 6.294730 2.943042 4.708442 2.379816 7.552508 8.282712 8.123152 9.195765 7.552244 6.189581 8.299672 6.041413 2.134806 1.101663 0.000000 5.410516 6.503273 5.760791 4.495069 6.159570 3.328470 5.313107 7.225968 3.931574 5.928273 3.596418 7.782166 8.655051 8.093638 9.157225 7.275244 5.845943 7.858964 5.279670 2.071388 1.091508 1.774788 0.000000 5.185902 6.012878 4.990890 3.975330 5.089731 2.679366 4.063188 6.096891 2.758353 4.536215 2.263144 7.355076 8.098340 7.920593 9.002342 7.331549 5.940035 8.078811 5.711573 2.095992 1.091061 1.784292 1.763928 0.000000 3.500161 4.655520 4.292104 2.974039 5.084027 2.417513 4.754081 6.130068 3.616442 5.657053 3.924289 5.801084 6.724915 5.981942 7.007369 5.171207 3.835490 5.765470 3.548497 1.454611 2.421419 2.809326 2.578831 3.356261 0.000000 4.206054 5.487623 5.243568 3.867730 6.080782 3.307693 5.716714 7.138988 4.505867 6.601133 4.692237 6.569344 7.550731 6.572525 7.565557 5.588753 4.249072 6.018753 3.551160 2.094436 2.680031 3.202085 2.369205 3.608787 1.091990 0.000000 4.179573 5.155003 4.681463 3.536510 5.315178 2.887955 4.897358 6.315710 3.805169 5.700173 3.986202 6.283102 7.129067 6.550927 7.549004 5.852086 4.618778 6.465910 4.485986 2.118703 2.710013 2.648790 2.926764 3.746046 1.100526 1.782100 0.000000 2.688682 3.887897 3.835854 2.580670 4.845324 2.580552 4.827196 5.835275 3.911431 5.825150 4.468773 4.912547 5.874824 4.977735 5.977961 4.149162 2.881835 4.740327 2.777984 2.106303 3.367126 3.787221 3.594278 4.181769 1.089317 1.767588 1.767818 0.000000 3.346501 4.682547 4.918027 3.705169 6.006240 3.873593 6.060305 6.955906 5.174623 7.055093 5.702233 5.507384 6.545356 5.226671 6.139534 4.100921 2.879318 4.380872 1.761112 3.352842 4.313924 5.294191 4.202492 4.581574 3.370827 3.138758 4.462849 3.111395 0.000000 4.144174 5.328770 6.190091 5.208046 7.516276 5.805363 7.930159 8.333698 7.218891 9.007224 7.898507 5.590555 6.641052 4.671581 5.248934 3.303868 2.889075 2.887689 1.768134 5.372236 6.532456 7.266568 6.354192 7.124271 4.584544 4.311348 5.369407 3.827809 3.012209 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4679722 0.3149201 0.2039384</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">6 6 6 6 6 6 6 1 6 1 1 6 1 6 1 6 6 1 5 7 6 1 1 1 6 1 1 1 17 17</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001526623 0.006192053 -0.001022291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000124847 -0.000244675 -0.000969594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000083125 0.000144532 -0.000711960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000580884 -0.002741449 0.000257273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000201272 -0.000981170 -0.000182108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000404715 0.000394433 0.003350069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035237 0.000014606 0.000795939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017177 -0.000030645 0.000057433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000445715 0.000427394 -0.000452798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000058969 -0.000054084 0.000015942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002349 -0.000089451 0.000015219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000200868 0.001172945 0.000131701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000037439 0.000067352 0.000078219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000259145 -0.000441349 0.001994696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000078487 0.000047377 0.000234742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000033924 -0.003081702 -0.004118663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002881754 -0.002933875 0.011089222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000222939 0.000580102 -0.000723018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007809647 0.000535194 0.031740870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004585277 0.003344312 -0.002915503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041432 0.000195988 -0.000163939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000151690 -0.000053654 0.000139450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030552 -0.000111255 0.000089903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000052795 -0.000028556 0.000019677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007710618 0.003693502 -0.000567707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003078200 0.001209457 -0.001535939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000062857 0.000788463 -0.000888477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001122615 0.000474480 0.000561582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009738817 -0.041636300 -0.022100702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003370039 0.033145976 -0.014219237</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041636300</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007503047</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1540.70165775</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT103850.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jun  5 16:38:39 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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C C H C H H C H C H C C H B N C H H H C H H H Cl Cl</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.559380 0.347182 -0.106758 -0.273633 -0.434040 -0.179014 -0.324394 0.198056 -0.238893 0.240850 0.198673 -0.321975 0.221694 -0.455114 0.249686 -0.352055 0.373303 0.182347 -0.332393 0.264572 -0.413650 0.160634 0.189521 0.169579 -0.439423 0.152515 0.183272 0.093719 0.057608 0.028751</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-10.31262 -10.31176 -10.31005 -10.30969 -10.30433 -10.30255 -10.30249 -10.30041 -10.29759 -10.29643 -10.29409 -10.29266 -9.59581 -9.59358 -7.34232 -7.34011 -7.33718 -7.33538 -7.33494 -7.33303 -6.95494 -1.06085 -1.01760 -0.96701 -0.95177 -0.92715 -0.91019 -0.86930 -0.85488 -0.82671 -0.80961 -0.77290 -0.73345 -0.72179 -0.67548 -0.66419 -0.63419 -0.59427 -0.58868 -0.58145 -0.56746 -0.56284 -0.55230 -0.54282 -0.52678 -0.51754 -0.51472 -0.50040 -0.49439 -0.48933 -0.48368 -0.47378 -0.46250 -0.45954 -0.44824 -0.43922 -0.43371 -0.42357 -0.41272 -0.40078 -0.39871 -0.38370 -0.37587 -0.34806 -0.29398 -0.27441</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="419">-0.01609 0.00553 0.03813 0.04461 0.04791 0.04893 0.05982 0.06140 0.06305 0.07415 0.07841 0.08059 0.08160 0.08709 0.09602 0.09920 0.10155 0.10245 0.10686 0.11097 0.12484 0.12763 0.12994 0.13679 0.14086 0.14582 0.15024 0.15128 0.15659 0.15693 0.16063 0.16287 0.16700 0.16822 0.16990 0.17574 0.17787 0.18295 0.18557 0.18708 0.19205 0.19291 0.19783 0.20006 0.20324 0.20548 0.20681 0.21040 0.21323 0.21506 0.21869 0.22055 0.22163 0.22654 0.23245 0.23540 0.23631 0.24058 0.24489 0.24592 0.24808 0.24978 0.25369 0.25769 0.26011 0.26274 0.26633 0.26967 0.27867 0.28207 0.28284 0.29178 0.29570 0.29878 0.30146 0.30274 0.30534 0.31135 0.31313 0.31866 0.32461 0.32848 0.33138 0.33719 0.34290 0.34542 0.34763 0.35032 0.35484 0.36077 0.36577 0.37046 0.37669 0.38060 0.38233 0.38945 0.39157 0.39413 0.39749 0.40438 0.40659 0.41108 0.42286 0.42615 0.43094 0.43841 0.44329 0.45263 0.45776 0.46513 0.48831 0.49832 0.51630 0.52898 0.53518 0.54171 0.54502 0.56626 0.56926 0.58685 0.59112 0.59366 0.60210 0.60690 0.61259 0.61980 0.62452 0.63607 0.63764 0.64060 0.64603 0.65141 0.65686 0.66518 0.67000 0.67893 0.68730 0.68944 0.69147 0.69684 0.70387 0.70792 0.71633 0.71757 0.72398 0.73854 0.74764 0.74889 0.74978 0.75881 0.76239 0.77387 0.78153 0.78416 0.79225 0.80538 0.81416 0.81708 0.82255 0.82705 0.83611 0.84038 0.84872 0.85267 0.85950 0.87140 0.87371 0.88322 0.88515 0.89504 0.91885 0.92742 0.93766 0.94333 0.95072 0.95330 0.96116 0.96475 0.97304 0.97897 0.98346 0.99109 0.99274 0.99552 1.00769 1.00919 1.01275 1.01598 1.02981 1.04186 1.04711 1.04926 1.05782 1.06669 1.07637 1.08642 1.09075 1.10798 1.11656 1.12603 1.13410 1.14083 1.15006 1.15445 1.16597 1.18371 1.18847 1.19517 1.20401 1.21937 1.22097 1.23320 1.23821 1.27872 1.29089 1.30393 1.34354 1.34757 1.38674 1.40290 1.41643 1.42588 1.45011 1.47863 1.49888 1.51116 1.51728 1.52979 1.53533 1.55428 1.55735 1.57233 1.58139 1.60361 1.60543 1.61028 1.62827 1.63388 1.63902 1.64955 1.65873 1.67120 1.67753 1.68348 1.69484 1.70757 1.71538 1.72392 1.74689 1.75779 1.76862 1.77241 1.78474 1.79338 1.80687 1.81494 1.82753 1.83365 1.84436 1.85231 1.89372 1.89851 1.90501 1.92429 1.93985 1.94650 1.95516 1.96279 1.97048 1.98036 1.98992 1.99589 2.01154 2.03111 2.04293 2.05031 2.06111 2.06767 2.07314 2.08568 2.10037 2.10917 2.14576 2.15908 2.16876 2.17284 2.19178 2.21252 2.22602 2.23849 2.26485 2.27945 2.29606 2.30501 2.34721 2.36314 2.37527 2.38883 2.41135 2.42796 2.43612 2.44077 2.44829 2.46139 2.49963 2.51555 2.52270 2.54406 2.54546 2.55297 2.57677 2.58164 2.58838 2.59726 2.61529 2.64231 2.65969 2.66593 2.66788 2.68846 2.69435 2.71763 2.72763 2.75103 2.76438 2.77163 2.78517 2.79137 2.80282 2.81029 2.81575 2.82962 2.84030 2.84454 2.86296 2.86856 2.87097 2.88096 2.89690 2.90666 2.92732 2.93175 2.94737 2.95251 2.97472 2.99402 3.00551 3.02042 3.04363 3.06504 3.09370 3.10794 3.13758 3.17494 3.18790 3.19304 3.22115 3.27447 3.28057 3.30801 3.32115 3.35923 3.43792 3.46564 3.51081 3.51850 3.60033 3.61995 3.63919 3.65615 3.67560 3.68836 3.75730 3.78975 3.83336 3.86629 3.89142 3.91190 3.93851 3.94887 4.07358 4.11070 4.13554 4.15546 4.23007 4.27086 4.38883 4.45354 4.52629 4.87365 4.96917 4.99828 5.16405 9.91003 10.01811 14.57914 23.63207 23.80302 24.02085 24.04153 24.05468 24.07784 24.08935 24.10458 24.17854 24.23512 24.27628 24.29894 24.30733 24.48172 26.11026 26.15229 26.17971 26.40085 26.52975 26.71558 35.76088 215.99876 216.11739</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">67 68 69 70 71 72 73 74 75 76</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">-0.38370 -0.37587 -0.34806 -0.29398 -0.27441 -0.01609 0.00553 0.03813 0.04461 0.04791</array>
                        <matrix cols="10"
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                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <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">18  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">19  B  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</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">23  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  Cl 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">8PZ</scalar>
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                           <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">30  Cl 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">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
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                           <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>
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                           <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>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
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               </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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C C H C H H C H C H C C H B N C H H H C H H H Cl Cl</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.267452 0.491514 -0.085845 -0.532507 -0.320427 -0.009028 -0.331145 0.196751 -0.247619 0.238619 0.196885 -0.270625 0.221008 -0.449152 0.243370 -0.333943 0.546552 0.211351 -0.578757 0.240041 -0.403732 0.165640 0.179151 0.168022 -0.519487 0.199053 0.184816 0.133447 0.085917 0.112676</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
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                  <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">67 68 69 70 71 72 73 74 75 76</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">-0.383697 -0.375873 -0.348063 -0.293979 -0.274406 -0.016092 0.005526 0.038131 0.044613 0.047909</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.276235 1.290115 1.270236 1.349548 1.416789 1.311653 1.246375 0.168906 0.316804 0.780838</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.536088796585D+03</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5672 1.9977 -0.9965</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7276</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.4222 -96.0586 -110.9808</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.1132 -7.4553 5.9459</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.6017 15.7619 0.8397 -5.1132 -7.4553 5.9459</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-692.1875 -887.9640 -260.7480 -219.0163 -394.5265 -92.8715 -221.2822 -306.3953 -40.9989 -5.6659</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3148.8975 -8640.3981 -3045.0197 -1677.6442 -526.6651 -1475.5265 -330.7794 -607.0586 -531.5715 -2323.1536 -1083.5925 -1903.5084 -186.6544 -162.6944 -485.9778</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">-1540.7016578</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.604E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.408E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.3429235,11.7186064,0.6243171,-3.8015292,-5.5428578,4.4206602</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12B1Cl2N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6165767 0.7859376 -0.3920509</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.91646034"
                        y3="2.4860675"
                        z3="-0.15648328">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002427 0.000014301 0.000001437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007603 -0.000004126 -0.000002383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000014 0.000002814 -0.000000230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006115 -0.000014447 -0.000007142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007349 0.000006181 -0.000000506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000403 -0.000015269 0.000049743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000074 -0.000005840 -0.000003184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002865 -0.000000335 -0.000000239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006234 0.000006787 0.000002751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001889 0.000002041 0.000000627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001230 0.000000164 -0.000003992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000569 0.000002762 0.000005035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001355 -0.000000189 -0.000000930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000045 -0.000002680 0.000000178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002074 0.000000458 -0.000001227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000435 -0.000000606 -0.000007756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000137 -0.000008679 -0.000007128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004700 0.000001612 0.000001573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005261 0.000001112 0.000027179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006804 0.000020299 -0.000048189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006005 -0.000003352 0.000004160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004667 -0.000000714 -0.000002301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004179 0.000000223 -0.000001108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003771 -0.000000048 0.000004451</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.24" size="3">0.000012110 -0.000004735 0.000005848</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000439 -0.000000161 -0.000000358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000650 0.000001056 0.000001803</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002489 -0.000006220 -0.000009645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000233 0.000004102 -0.000007451</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="1.85187186"
                        y3="2.54773961"
                        z3="-1.57259666"/>
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                        x3="1.5755306"
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                        z3="-1.48984444"/>
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                        x3="1.56630985"
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                        z3="-0.07898432"/>
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                        x3="1.40295021"
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                        z3="-2.18581776"/>
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                        x3="1.26670344"
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                        z3="0.72108652"/>
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                        x3="1.18373838"
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                        z3="-1.38022917"/>
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                        z3="-0.00077143"/>
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                        x3="0.89334845"
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                        x3="2.03785504"
                        y3="1.45759229"
                        z3="-2.36666031"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.99406289"
                        y3="1.49561481"
                        z3="-3.44856192"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.29774594"
                        y3="0.23708026"
                        z3="-1.68834319"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.4413212"
                        y3="-0.66852724"
                        z3="-2.2665402"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.39192016"
                        y3="0.17772853"
                        z3="-0.31687653"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.23942029"
                        y3="1.32992066"
                        z3="0.52367685"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.61754678"
                        y3="-0.7758712"
                        z3="0.14769873"/>
                  <atom elementType="B"
                        id="a19"
                        x3="2.57347033"
                        y3="1.24888533"
                        z3="2.02595951"/>
                  <atom elementType="N"
                        id="a20"
                        x3="1.11988085"
                        y3="4.95448258"
                        z3="2.09974757"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.98728992"
                        y3="6.1823861"
                        z3="2.85662091"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.01770257"
                        y3="6.68141646"
                        z3="2.69999718"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.07793762"
                        y3="5.94543557"
                        z3="3.91823603"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.78839078"
                        y3="6.87708419"
                        z3="2.59962731"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.26756832"
                        y3="3.88516684"
                        z3="2.59575268"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.52130769"
                        y3="3.66018602"
                        z3="3.63375182"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.79545323"
                        y3="4.1653409"
                        z3="2.5443306"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.39893011"
                        y3="2.97753863"
                        z3="2.00790277"/>
                  <atom elementType="Cl"
                        id="a29"
                        x3="3.36578321"
                        y3="2.58339934"
                        z3="2.85832283"/>
                  <atom elementType="Cl"
                        id="a30"
                        x3="2.2725215"
                        y3="-0.221546"
                        z3="2.96060266"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">263.8735</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H12BCl2N/c1-18(2)12-8-4-6-10-9-5-3-7-11(15(16)17)13(9)14(10)12/h3-8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;/rC:1.9165,2.4861,-.1565;1.8519,2.5477,-1.5726;1.5755,4.024,-1.4898;1.5663,3.9481,-.079;1.403,5.187,-2.1858;1.2667,5.0392,.7211;1.1837,6.3251,-1.3802;1.4287,5.2528,-3.2659;1.1077,6.2581,-.0008;1.0409,7.2897,-1.8555;.8933,7.1699,.5417;2.0379,1.4576,-2.3667;1.9941,1.4956,-3.4486;2.2977,.2371,-1.6883;2.4413,-.6685,-2.2665;2.3919,.1777,-.3169;2.2394,1.3299,.5237;2.6175,-.7759,.1477;2.5735,1.2489,2.026;1.1199,4.9545,2.0997;.9873,6.1824,2.8566;.0177,6.6814,2.7;1.0779,5.9454,3.9182;1.7884,6.8771,2.5996;.2676,3.8852,2.5958;.5213,3.6602,3.6338;-.7955,4.1653,2.5443;.3989,2.9775,2.0079;3.3658,2.5834,2.8583;2.2725,-.2215,2.9606;</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-IRENE4474</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">cl_biphenylene</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="1.91646"
                        y3="2.486067"
                        z3="-0.156483">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.851872"
                        y3="2.54774"
                        z3="-1.572597">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="1.575531"
                        y3="4.024035"
                        z3="-1.489844">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="1.56631"
                        y3="3.948097"
                        z3="-0.078984">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="1.40295"
                        y3="5.187022"
                        z3="-2.185818">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="1.266703"
                        y3="5.03917"
                        z3="0.721087">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="1.183738"
                        y3="6.325144"
                        z3="-1.380229">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="1.428653"
                        y3="5.252845"
                        z3="-3.265909">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="1.107726"
                        y3="6.258107"
                        z3="-0.000771">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="1.040859"
                        y3="7.289657"
                        z3="-1.855507">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="0.893348"
                        y3="7.169888"
                        z3="0.541719">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="2.037855"
                        y3="1.457592"
                        z3="-2.36666">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a13"
                        x3="1.994063"
                        y3="1.495615"
                        z3="-3.448562">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="2.297746"
                        y3="0.23708"
                        z3="-1.688343">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="2.441321"
                        y3="-0.668527"
                        z3="-2.26654">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="2.39192"
                        y3="0.177729"
                        z3="-0.316877">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="2.23942"
                        y3="1.329921"
                        z3="0.523677">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="2.617547"
                        y3="-0.775871"
                        z3="0.147699">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a19"
                        x3="2.57347"
                        y3="1.248885"
                        z3="2.02596">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a20"
                        x3="1.119881"
                        y3="4.954483"
                        z3="2.099748">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="0.98729"
                        y3="6.182386"
                        z3="2.856621">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="0.017703"
                        y3="6.681416"
                        z3="2.699997">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="1.077938"
                        y3="5.945436"
                        z3="3.918236">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="1.788391"
                        y3="6.877084"
                        z3="2.599627">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="0.267568"
                        y3="3.885167"
                        z3="2.595753">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="0.521308"
                        y3="3.660186"
                        z3="3.633752">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.795453"
                        y3="4.165341"
                        z3="2.544331">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="0.39893"
                        y3="2.977539"
                        z3="2.007903">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a29"
                        x3="3.365783"
                        y3="2.583399"
                        z3="2.858323">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a30"
                        x3="2.272522"
                        y3="-0.221546"
                        z3="2.960603">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
               </bondArray>
               <formula concise="C14H12BCl2N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">263.8735</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H12BCl2N/c1-18(2)12-8-4-6-10-9-5-3-7-11(15(16)17)13(9)14(10)12/h3-8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;/rC:1.9165,2.4861,-.1565;1.8519,2.5477,-1.5726;1.5755,4.024,-1.4898;1.5663,3.9481,-.079;1.4029,5.187,-2.1858;1.2667,5.0392,.7211;1.1837,6.3251,-1.3802;1.4287,5.2528,-3.2659;1.1077,6.2581,-.0008;1.0409,7.2897,-1.8555;.8933,7.1699,.5417;2.0379,1.4576,-2.3667;1.9941,1.4956,-3.4486;2.2977,.2371,-1.6883;2.4413,-.6685,-2.2665;2.3919,.1777,-.3169;2.2394,1.3299,.5237;2.6175,-.7759,.1477;2.5735,1.2489,2.026;1.1199,4.9545,2.0997;.9873,6.1824,2.8566;.0177,6.6814,2.7;1.0779,5.9454,3.9182;1.7884,6.8771,2.5996;.2676,3.8852,2.5958;.5213,3.6602,3.6338;-.7955,4.1653,2.5443;.3989,2.9775,2.0079;3.3658,2.5834,2.8583;2.2725,-.2215,2.9606;</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_biphenylene</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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 21 25 22 23 24 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4189 1.5054 1.3797 1.5042 1.3615 1.4129 1.3663 1.3858 1.4115 1.0824 1.4255 1.389 1.3832 1.0847 1.0824 1.0835 1.4203 1.084 1.376 1.4343 1.0845 1.5411 1.7611 1.7681 1.4485 1.4546 1.1017 1.0915 1.0911 1.092 1.1005 1.0893</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 30 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">89.9186 122.6205 147.4483 89.7774 122.7566 147.4632 90.1939 146.1598 123.6124 89.9584 147.639 122.3847 114.5342 123.8536 121.6121 113.8907 123.2223 122.8837 122.5919 119.1669 118.2189 122.7059 119.2473 118.0279 123.284 115.7553 120.9606 119.1701 121.709 119.1137 122.8317 118.6299 118.5173 114.1498 125.1245 120.3959 121.2251 121.4748 117.1885 118.464 116.4357 113.0389 112.971 108.4564 110.4543 108.0414 108.9236 107.8387 109.8424 111.2777 110.9674 108.7423 108.2572 107.6611</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 6 6 6 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 29 30 22 23 24 22 23 24 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">2.8531 -177.6044 -176.1867 3.3558 -3.0376 175.165 175.4593 -6.338 -4.9718 168.4218 176.8129 -9.7936 -3.04 174.5529 177.6754 -4.7317 -179.767 0.2781 -0.6177 179.4274 2.8652 -175.9956 -175.5255 5.6137 -178.344 1.6407 -1.2347 178.75 176.0505 -4.5927 -6.078 173.2788 -1.9689 179.7795 178.0461 -0.2055 2.9308 -178.6808 -176.4285 1.9599 171.7291 -48.2127 -8.9711 131.0871 1.0825 -177.3246 179.3499 0.9428 179.1917 -1.7969 -0.7642 178.2472 -0.1229 -178.4293 178.889 0.5827 3.4456 -170.2913 -178.2462 8.0169 -31.7207 152.2286 141.2885 -34.7621 71.136 -169.1226 -51.1427 -70.2036 49.5378 167.5178 157.8911 -81.6372 38.2242 -59.9388 60.5328 -179.6058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="84">0.00355 0.00405 0.00450 0.00540 0.00594 0.00877 0.01019 0.01370 0.01419 0.01667 0.01719 0.01871 0.01975 0.02141 0.02343 0.02414 0.02661 0.02718 0.02834 0.03119 0.03263 0.05602 0.06213 0.06261 0.06294 0.06489 0.08775 0.10554 0.10872 0.11704 0.11958 0.12238 0.12354 0.12712 0.12997 0.13319 0.13541 0.15156 0.16200 0.16629 0.16861 0.17215 0.17573 0.17781 0.18467 0.18862 0.19076 0.19319 0.19809 0.21523 0.21958 0.22714 0.24261 0.26057 0.26756 0.27475 0.29590 0.30353 0.31212 0.31556 0.31679 0.33851 0.34130 0.34367 0.34492 0.35488 0.36043 0.36170 0.36232 0.36262 0.36367 0.36807 0.37165 0.38156 0.38559 0.39579 0.42525 0.46676 0.47108 0.48704 0.50678 0.51490 0.52091 0.54134</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 70.71 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00049593 0.00000020</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000009 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">2.68138 2.84474 2.60727 2.84255 2.57277 2.67006 2.58188 2.61870 2.66736 2.04544 2.69388 2.62491 2.61382 2.04980 2.04545 2.04743 2.68401 2.04846 2.60022 2.71051 2.04936 2.91227 3.32802 3.34129 2.73729 2.74882 2.08184 2.06265 2.06181 2.06356 2.07969 2.05851 1.56938 2.14013 2.57346 1.56691 2.14251 2.57372 1.57418 2.55097 2.15744 1.57007 2.57679 2.13602 1.99900 2.16165 2.12253 1.98777 2.15063 2.14473 2.13963 2.07986 2.06331 2.14162 2.08126 2.05998 2.15171 2.02031 2.11116 2.07991 2.12422 2.07893 2.14382 2.07048 2.06852 1.99229 2.18384 2.10131 2.11578 2.12013 2.04533 2.06759 2.03219 1.97290 1.97172 1.89292 1.92779 1.88568 1.90107 1.88214 1.91711 1.94216 1.93675 1.89791 1.88944 1.87904 0.04980 -3.09978 -3.07504 0.05857 -0.05302 3.05721 3.06234 -0.11062 -0.08677 2.93951 3.08597 -0.17093 -0.05306 3.04652 3.10102 -0.08258 -3.13753 0.00485 -0.01078 3.13160 0.05001 -3.07170 -3.06350 0.09798 -3.11269 0.02863 -0.02155 3.11978 3.07266 -0.08016 -0.10608 3.02429 -0.03436 3.13774 3.10749 -0.00359 0.05115 -3.11857 -3.07926 0.03421 2.99724 -0.84147 -0.15658 2.28790 0.01889 -3.09490 3.13025 0.01646 3.12749 -0.03136 -0.01334 3.11100 -0.00215 -3.11418 3.12220 0.01017 0.06014 -2.97214 -3.11098 0.13992 -0.55363 2.65689 2.46595 -0.60671 1.24156 -2.95175 -0.89261 -1.22528 0.86460 2.92374 2.75572 -1.42484 0.66714 -1.04613 1.05650 -3.13471</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="162">0.00001 -0.00005 0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00005 -0.00001 -0.00000 0.00005 -0.00021 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00004 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00005 0.00012 -0.00007 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00000 -0.00003 0.00000 -0.00007 0.00001 0.00005 0.00015 0.00021 0.00005 -0.00003 -0.00001 0.00004 0.00004 0.00001 -0.00004 0.00006 -0.00005 0.00000 -0.00003 0.00005 -0.00003 0.00012 -0.00015 0.00039 0.00012 -0.00013 0.00022 -0.00055 -0.00020 -0.00020 -0.00047 0.00030 0.00003 -0.00013 -0.00047 0.00030 -0.00004 0.00010 0.00005 -0.00041 -0.00045 0.00012 -0.00010 0.00035 0.00013 0.00035 0.00041 -0.00006 -0.00000 -0.00054 -0.00053 -0.00013 -0.00012 0.00001 -0.00001 -0.00005 -0.00007 0.00008 0.00003 0.00007 0.00001 0.00041 0.00101 0.00042 0.00102 -0.00002 0.00003 -0.00000 0.00005 -0.00006 -0.00012 -0.00010 -0.00017 0.00003 0.00004 -0.00003 -0.00002 0.00013 0.00039 0.00012 0.00038 0.00026 0.00038 -0.00002 0.00010 -0.00024 -0.00022 -0.00026 -0.00088 -0.00086 -0.00090 -0.00091 -0.00094 -0.00101 -0.00030 -0.00033 -0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">0.00001 -0.00005 0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00005 -0.00001 -0.00000 0.00005 -0.00021 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00004 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00005 0.00012 -0.00007 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00000 -0.00003 0.00000 -0.00007 0.00001 0.00005 0.00015 0.00021 0.00005 -0.00003 -0.00001 0.00004 0.00004 0.00001 -0.00004 0.00006 -0.00005 0.00000 -0.00003 0.00005 -0.00003 0.00012 -0.00015 0.00039 0.00012 -0.00013 0.00022 -0.00055 -0.00020 -0.00020 -0.00047 0.00030 0.00003 -0.00013 -0.00047 0.00030 -0.00004 0.00010 0.00005 -0.00041 -0.00045 0.00012 -0.00010 0.00035 0.00013 0.00035 0.00041 -0.00006 -0.00000 -0.00054 -0.00053 -0.00013 -0.00012 0.00001 -0.00001 -0.00005 -0.00007 0.00008 0.00003 0.00007 0.00001 0.00041 0.00101 0.00042 0.00102 -0.00002 0.00003 -0.00000 0.00005 -0.00006 -0.00012 -0.00010 -0.00017 0.00003 0.00004 -0.00003 -0.00002 0.00013 0.00039 0.00012 0.00038 0.00026 0.00038 -0.00002 0.00010 -0.00024 -0.00022 -0.00026 -0.00088 -0.00086 -0.00090 -0.00091 -0.00094 -0.00101 -0.00030 -0.00033 -0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">2.68140 2.84469 2.60729 2.84255 2.57275 2.67007 2.58188 2.61875 2.66735 2.04544 2.69393 2.62470 2.61382 2.04980 2.04544 2.04744 2.68403 2.04846 2.60021 2.71053 2.04936 2.91231 3.32800 3.34125 2.73728 2.74880 2.08182 2.06264 2.06181 2.06356 2.07969 2.05849 1.56939 2.14010 2.57347 1.56689 2.14252 2.57372 1.57417 2.55094 2.15747 1.57007 2.57680 2.13601 1.99897 2.16166 2.12255 1.98772 2.15076 2.14466 2.13965 2.07986 2.06328 2.14164 2.08128 2.05993 2.15171 2.02032 2.11115 2.07991 2.12420 2.07895 2.14383 2.07051 2.06848 1.99229 2.18381 2.10131 2.11571 2.12015 2.04537 2.06774 2.03240 1.97295 1.97168 1.89291 1.92783 1.88572 1.90108 1.88210 1.91717 1.94211 1.93675 1.89788 1.88949 1.87901 0.04992 -3.09993 -3.07465 0.05869 -0.05314 3.05743 3.06180 -0.11082 -0.08697 2.93905 3.08626 -0.17090 -0.05318 3.04606 3.10132 -0.08263 -3.13743 0.00491 -0.01119 3.13115 0.05013 -3.07180 -3.06315 0.09811 -3.11234 0.02904 -0.02161 3.11977 3.07212 -0.08069 -0.10621 3.02417 -0.03436 3.13773 3.10744 -0.00365 0.05123 -3.11854 -3.07919 0.03422 2.99765 -0.84046 -0.15615 2.28893 0.01887 -3.09487 3.13024 0.01650 3.12743 -0.03149 -0.01344 3.11083 -0.00211 -3.11413 3.12217 0.01015 0.06027 -2.97176 -3.11086 0.14030 -0.55337 2.65727 2.46593 -0.60661 1.24132 -2.95196 -0.89286 -1.22617 0.86374 2.92284 2.75481 -1.42578 0.66613 -1.04643 1.05616 -3.13512</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">0.000039 0.000004 0.002463 0.000496</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.050637e-08</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="465">0.000000 1.418926 0.000000 2.063838 1.504214 0.000000 1.505371 2.067226 1.412932 0.000000 3.417169 2.746522 1.366273 2.449565 0.000000 2.776805 3.436660 2.452364 1.385756 2.913849 0.000000 4.095478 3.840858 2.336797 2.736778 1.411506 2.464983 0.000000 4.190649 3.219319 2.164706 3.446419 1.082400 3.996000 2.183024 0.000000 3.860904 4.097709 2.725300 2.356388 2.451287 1.425539 1.383176 3.431424 0.000000 5.169897 4.819083 3.329245 3.820754 2.159002 3.428489 1.084707 2.507632 2.123349 0.000000 4.844834 5.172364 3.806444 3.349342 3.410412 2.170605 2.119388 4.296467 1.082404 2.404745 0.000000 2.440775 1.361451 2.751214 3.414444 3.787408 4.791300 5.039407 3.947622 5.432082 5.938709 6.511443 0.000000 3.438721 2.155558 3.225624 4.189474 3.945938 5.520127 5.315917 3.803923 5.945939 6.084188 7.023624 1.083455 0.000000 2.747711 2.356130 3.860314 4.110557 5.054707 5.470691 6.196811 5.329347 6.365282 7.165651 7.416828 1.420319 2.185064 0.000000 3.831356 3.342661 4.834562 5.183074 5.947452 6.548545 7.160901 6.089901 7.408809 8.090917 8.468960 2.166378 2.506138 1.083997 0.000000 2.362248 2.735953 4.103220 3.867027 5.437281 5.096773 6.354616 5.948234 6.222546 7.400830 7.202305 2.442340 3.420902 1.375977 2.125977 0.000000 1.379709 2.455125 3.428304 2.769679 4.787304 3.839750 5.448998 5.514312 5.083582 6.528057 5.993117 2.900169 3.983257 2.467941 3.438004 1.434341 0.000000 3.350268 3.819956 5.177494 4.844828 6.517411 5.997354 7.403701 7.029339 7.195725 8.458814 8.140221 3.412683 4.299008 2.121177 2.423041 1.084477 2.172257 0.000000 2.593326 3.893242 4.588923 3.568039 5.883715 4.216229 6.269121 6.733957 5.598960 7.342044 6.331197 4.430074 5.510624 3.859510 4.703136 2.582483 1.541107 2.762145 0.000000 3.437759 4.451330 3.736110 2.441103 4.301194 1.389041 3.740726 5.382809 2.472199 4.593836 2.717865 5.746279 6.596340 6.163674 7.240781 5.502321 4.107897 6.236221 3.981183 0.000000 4.858490 5.794491 4.888381 3.734313 5.156521 2.438344 4.243804 6.208399 2.860932 4.840772 2.518483 7.121098 7.920527 7.597411 8.677327 6.935415 5.527828 7.642862 5.248371 1.448511 0.000000 5.419014 6.221456 5.200315 4.194277 5.293705 2.858857 4.258499 6.294730 2.943042 4.708442 2.379816 7.552508 8.282712 8.123152 9.195765 7.552244 6.189581 8.299672 6.041413 2.134806 1.101663 0.000000 5.410516 6.503273 5.760791 4.495069 6.159570 3.328470 5.313107 7.225968 3.931574 5.928273 3.596418 7.782166 8.655051 8.093638 9.157225 7.275244 5.845943 7.858964 5.279670 2.071388 1.091508 1.774788 0.000000 5.185902 6.012878 4.990890 3.975330 5.089731 2.679366 4.063188 6.096891 2.758353 4.536215 2.263144 7.355076 8.098340 7.920593 9.002342 7.331549 5.940035 8.078811 5.711573 2.095992 1.091061 1.784292 1.763928 0.000000 3.500161 4.655520 4.292104 2.974039 5.084027 2.417513 4.754081 6.130068 3.616442 5.657053 3.924289 5.801084 6.724915 5.981942 7.007369 5.171207 3.835490 5.765470 3.548497 1.454611 2.421419 2.809326 2.578831 3.356261 0.000000 4.206054 5.487623 5.243568 3.867730 6.080782 3.307693 5.716714 7.138988 4.505867 6.601133 4.692237 6.569344 7.550731 6.572525 7.565557 5.588753 4.249072 6.018753 3.551160 2.094436 2.680031 3.202085 2.369205 3.608787 1.091990 0.000000 4.179573 5.155003 4.681463 3.536510 5.315178 2.887955 4.897358 6.315710 3.805169 5.700173 3.986202 6.283102 7.129067 6.550927 7.549004 5.852086 4.618778 6.465910 4.485986 2.118703 2.710013 2.648790 2.926764 3.746046 1.100526 1.782100 0.000000 2.688682 3.887897 3.835854 2.580670 4.845324 2.580552 4.827196 5.835275 3.911431 5.825150 4.468773 4.912547 5.874824 4.977735 5.977961 4.149162 2.881835 4.740327 2.777984 2.106303 3.367126 3.787221 3.594278 4.181769 1.089317 1.767588 1.767818 0.000000 3.346501 4.682547 4.918027 3.705169 6.006240 3.873593 6.060305 6.955906 5.174623 7.055093 5.702233 5.507384 6.545356 5.226671 6.139534 4.100921 2.879318 4.380872 1.761112 3.352842 4.313924 5.294191 4.202492 4.581574 3.370827 3.138758 4.462849 3.111395 0.000000 4.144174 5.328770 6.190091 5.208046 7.516276 5.805363 7.930159 8.333698 7.218891 9.007224 7.898507 5.590555 6.641052 4.671581 5.248934 3.303868 2.889075 2.887689 1.768134 5.372236 6.532456 7.266568 6.354192 7.124271 4.584544 4.311348 5.369407 3.827809 3.012209 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4679722 0.3149201 0.2039384</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">-1540.70165775</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=111111111111111111111111111111</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    93 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  0 Test12= 3.20D-14 1.08D-09 XBig12= 1.60D+02 6.07D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    90 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  1 Test12= 3.20D-14 1.08D-09 XBig12= 1.71D+01 6.32D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  2 Test12= 3.20D-14 1.08D-09 XBig12= 6.16D-01 1.18D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  3 Test12= 3.20D-14 1.08D-09 XBig12= 6.79D-03 1.09D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  4 Test12= 3.20D-14 1.08D-09 XBig12= 6.94D-05 7.31D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  5 Test12= 3.20D-14 1.08D-09 XBig12= 6.39D-07 5.88D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  6 Test12= 3.20D-14 1.08D-09 XBig12= 5.24D-09 5.10D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">51 vectors produced by pass  7 Test12= 3.20D-14 1.08D-09 XBig12= 3.92D-11 4.27D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass  8 Test12= 3.20D-14 1.08D-09 XBig12= 2.97D-13 4.10D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 3.20D-14 1.08D-09 XBig12= 2.03D-15 3.46D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   689 with    93 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      256.01 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">67 68 69 70 71 72 73 74 75 76</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">-0.383697 -0.375873 -0.348063 -0.293979 -0.274406 -0.016092 0.005526 0.038131 0.044613 0.047909</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.276235 1.290115 1.270236 1.349548 1.416789 1.311653 1.246375 0.168906 0.316803 0.780838</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.536088796511D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT53210.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jun  5 16:46:22 2023</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <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">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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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">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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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">19  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <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">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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">13D-2</scalar>
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                           <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="496">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="496">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8   H  1S|2S|3S|4S|5PX|5PY|5PZ|9   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10  H  1S|2S|3S|4S|5PX|5PY|5PZ|11  H  1S|2S|3S|4S|5PX|5PY|5PZ|12  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13  H  1S|2S|3S|4S|5PX|5PY|5PZ|14  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15  H  1S|2S|3S|4S|5PX|5PY|5PZ|16  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18  H  1S|2S|3S|4S|5PX|5PY|5PZ|19  B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20  N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22  H  1S|2S|3S|4S|5PX|5PY|5PZ|23  H  1S|2S|3S|4S|5PX|5PY|5PZ|24  H  1S|2S|3S|4S|5PX|5PY|5PZ|25  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26  H  1S|2S|3S|4S|5PX|5PY|5PZ|27  H  1S|2S|3S|4S|5PX|5PY|5PZ|28  H  1S|2S|3S|4S|5PX|5PY|5PZ|29  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|30  Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="496">1.10457 0.88450 0.16568 0.22154 0.23653 0.77134 0.42442 0.51028 0.53389 0.44212 0.28992 0.19368 0.17862 -0.10796 0.05045 -0.07415 -0.17523 0.02335 0.01028 0.01989 0.01413 0.01469 1.10446 0.88452 0.17294 0.22360 0.23773 0.76411 0.44415 0.51255 0.53141 0.42792 0.35440 0.11470 0.14045 -0.40454 -0.06927 -0.15465 0.14464 0.02382 0.01004 0.01954 0.01281 0.01314 1.10450 0.88451 0.16933 0.22562 0.23581 0.76677 0.43615 0.51349 0.53160 0.42860 0.35508 0.10639 0.15532 0.07383 -0.00402 -0.12984 0.15088 0.02302 0.01201 0.01965 0.01348 0.01367 1.10438 0.88463 0.18618 0.21643 0.23562 0.75462 0.47108 0.50415 0.52864 0.44398 0.33787 0.15944 0.15099 0.10311 -0.04812 0.06835 0.35727 0.02057 0.01052 0.01968 0.01215 0.01096 1.10435 0.88472 0.17880 0.23179 0.23239 0.74768 0.45457 0.52860 0.51845 0.50873 0.37218 0.16590 0.23953 0.01444 0.02845 -0.09628 0.14788 0.01784 0.00479 0.01722 0.00846 0.00995 1.10452 0.88472 0.17309 0.23848 0.21301 0.76085 0.44552 0.54479 0.49771 0.40654 0.31186 0.23458 -0.03350 0.03214 0.06977 0.07442 -0.05137 0.02738 0.02618 0.02821 0.00930 0.01082 1.10446 0.88471 0.16633 0.22977 0.23688 0.75841 0.42551 0.52202 0.53043 0.43229 0.35218 0.23762 0.17970 0.21001 0.00263 0.01946 -0.02087 0.01507 0.01137 0.02046 0.00723 0.00549 0.27094 0.49573 0.03331 -0.02207 0.00622 0.00431 0.01480 1.10437 0.88473 0.17896 0.22550 0.23548 0.74937 0.45138 0.51563 0.52632 0.46361 0.39490 0.23615 0.20701 0.03776 0.04516 0.08947 -0.15230 0.01208 0.00894 0.02114 0.00631 0.00564 0.27240 0.49340 0.02126 -0.05013 0.00590 0.01239 0.00616 0.27296 0.48479 0.04206 -0.02249 0.00694 0.01171 0.00715 1.10441 0.88468 0.16978 0.23306 0.23486 0.75482 0.43465 0.53227 0.52383 0.48736 0.34792 0.17047 0.24550 -0.05040 0.02806 -0.01122 0.12107 0.01838 0.00499 0.01674 0.00869 0.01069 0.27100 0.49426 0.02320 -0.03440 0.00566 0.00428 0.01498 1.10441 0.88474 0.17223 0.22678 0.23761 0.75406 0.43853 0.51870 0.52935 0.44932 0.36534 0.22935 0.18433 0.22061 0.01164 0.04601 0.01867 0.01376 0.00932 0.02159 0.00700 0.00581 0.27214 0.49182 0.02071 -0.05268 0.00611 0.01149 0.00704 1.10447 0.88470 0.16870 0.22514 0.23806 0.75718 0.42848 0.51815 0.53059 0.46906 0.36252 0.24443 0.17671 0.16370 0.03410 -0.07332 0.04230 0.01515 0.01095 0.02096 0.00653 0.00538 1.10436 0.88482 0.17841 0.22473 0.23516 0.74682 0.45785 0.52093 0.54903 0.47070 0.36590 0.22464 0.13777 -0.23210 -0.14179 -0.42189 0.09185 0.01476 0.00483 0.01776 0.00892 0.00998 0.27261 0.48375 0.04227 -0.03485 0.00619 0.01244 0.00624 1.13307 0.85425 0.08160 0.13730 0.19641 0.68227 0.23885 0.37123 0.44819 0.32056 0.15199 0.01822 0.15244 0.29188 0.10149 0.04421 0.17051 0.04256 0.02784 0.05383 0.03045 0.02960 1.09528 0.89603 0.31133 0.24388 0.24258 0.83542 0.68709 0.57293 0.56873 0.69643 0.56266 0.33471 0.31705 -0.36116 -0.06501 -0.12039 -0.09256 0.01055 0.00518 0.00812 0.00486 0.00624 1.10435 0.88492 0.22322 0.19904 0.21534 0.73704 0.52837 0.48517 0.51253 0.49345 0.34061 0.20985 0.31589 0.10796 -0.00373 -0.02047 0.00429 0.01690 0.00386 0.01349 0.01011 0.02156 0.27173 0.47859 0.06403 -0.00084 0.01114 0.00539 0.00431 0.27276 0.48084 0.04648 -0.00079 0.00516 0.00383 0.01257 0.27288 0.47883 0.05353 0.00499 0.00938 0.00752 0.00485 1.10437 0.88490 0.20830 0.20431 0.22320 0.73860 0.50270 0.49241 0.52550 0.50325 0.30019 0.23584 0.33742 0.16480 0.04325 -0.01944 0.00389 0.01440 0.00516 0.01313 0.02054 0.01276 0.27331 0.47581 0.04239 -0.01169 0.00459 0.00435 0.01220 0.27147 0.48079 0.05269 -0.01051 0.01219 0.00409 0.00447 0.27393 0.47383 0.08960 0.00641 0.00466 0.01072 0.00740 0.77753 1.18741 0.89468 1.08802 0.99477 1.04561 -0.09665 -0.07419 -0.06940 -0.06909 1.54387 1.54473 1.54219 0.42527 0.42352 0.42833 0.36340 0.35702 0.38211 0.97441 0.92926 1.01743 0.46518 0.34964 0.46986 0.00226 0.00233 0.00559 0.00358 0.00542 0.77752 1.18742 0.89451 1.08838 0.99268 1.05311 -0.13753 -0.08741 -0.07781 -0.05472 1.54260 1.54556 1.54269 0.42780 0.42205 0.42743 0.37463 0.34790 0.37691 1.02822 0.90694 1.00329 0.51283 0.31602 0.45789 0.00205 0.00130 0.00749 0.00474 0.00283</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C C H C H H C H C H C C H B N C H H H C H H H Cl Cl</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">0.267452 0.491514 -0.085845 -0.532507 -0.320427 -0.009028 -0.331145 0.196751 -0.247619 0.238619 0.196885 -0.270625 0.221008 -0.449152 0.243370 -0.333943 0.546552 0.211351 -0.578757 0.240041 -0.403732 0.165640 0.179151 0.168022 -0.519487 0.199053 0.184816 0.133447 0.085917 0.112676</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">C C C C C C C C C C C C B N C C Cl Cl</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.267452 0.491514 -0.085845 -0.532507 -0.123676 -0.009028 -0.092527 -0.050734 -0.049616 -0.205782 -0.122591 0.546552 -0.578757 0.240041 0.109082 -0.002172 0.085917 0.112676</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">149.473 -36.613 334.081 -1.933 0.287 284.481</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">157.312 -21.053 296.491 -0.058 1.025 267.412</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">-1.0603 0.0018 0.0021 0.0024 7.8412 11.4724 32.7934 52.0133 71.6024</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">32.6947 51.9724 71.6000 100.6583 120.3009 138.4286 162.2320 175.8654 208.1648 240.9376 261.6479 280.2177 305.7122 321.3161 342.7467 357.7509 375.5537 400.5594 440.1312 468.5062 484.8680 550.0308 562.5508 575.5760 609.3775 644.5934 648.6485 708.7459 734.0023 744.1765 777.2988 793.4983 829.8327 855.8637 903.1723 920.8830 943.4343 956.9994 996.2098 998.8084 1001.7960 1010.2513 1051.5957 1079.8216 1087.5630 1124.6072 1135.9096 1168.2329 1174.2463 1194.9039 1200.1403 1222.4822 1238.9759 1251.3518 1299.8162 1321.7089 1396.7336 1402.4939 1442.1276 1451.5744 1476.7798 1491.8689 1497.7858 1505.7381 1508.5711 1518.6429 1529.0255 1541.3509 1634.9644 1658.5591 1675.0339 1740.9061 2976.8261 2989.1323 3095.9947 3099.4234 3141.2100 3158.7143 3191.0006 3191.6173 3205.2526 3216.5159 3219.9210 3224.8128</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">11.6340 6.6499 5.0644 5.2515 5.3140 5.1788 3.0968 4.1694 10.7091 3.3710 1.8024 1.7574 1.7097 2.5217 3.7923 5.2230 3.1057 6.3800 5.3804 4.2799 4.7058 4.1585 4.0484 5.0504 6.3239 5.8183 4.7837 7.6072 3.0875 4.8651 1.5023 1.6105 4.7757 6.3203 1.3990 9.9701 1.4076 5.2437 1.3805 3.7863 1.4356 3.6382 3.2293 1.6487 1.4319 1.2929 2.0473 1.7506 1.6607 2.0003 1.3575 2.4514 1.9444 2.7621 3.1021 3.6582 2.6956 2.4430 2.4471 1.2098 1.2645 2.1447 1.0454 1.2353 1.0746 1.2261 6.2676 1.6356 8.7524 9.0487 6.7209 8.3566 1.0551 1.0554 1.0786 1.0820 1.1043 1.1005 1.0867 1.0882 1.0928 1.0970 1.0922 1.0956</array>
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                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">6 6 6 6 6 6 6 1 6 1 1 6 1 6 1 6 6 1 5 7 6 1 1 1 6 1 1 1 17 17</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="30">6 6 6 6 6 6 6 1 6 1 1 6 1 6 1 6 6 1 5 7 6 1 1 1 6 1 1 1 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="30">12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 1.00783 11.00931 14.00307 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 34.96885 34.96885</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">275.04399</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">3856.51393 5730.79156 8849.44155</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">-0.2377 -0.05058 0.97002 0.88921 0.39056 0.23826 -0.39091 0.91919 -0.04786</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.02246 0.01511 0.00979</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.46797 0.31492 0.20394</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">603166.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="84">47.04 74.78 103.02 144.82 173.09 199.17 233.42 253.03 299.50 346.66 376.45 403.17 439.85 462.30 493.14 514.72 540.34 576.32 633.25 674.08 697.62 791.37 809.39 828.13 876.76 927.43 933.26 1019.73 1056.07 1070.70 1118.36 1141.67 1193.94 1231.40 1299.46 1324.95 1357.39 1376.91 1433.32 1437.06 1441.36 1453.53 1513.01 1553.62 1564.76 1618.06 1634.32 1680.83 1689.48 1719.20 1726.73 1758.88 1782.61 1800.42 1870.15 1901.64 2009.59 2017.88 2074.90 2088.49 2124.76 2146.47 2154.98 2166.42 2170.50 2184.99 2199.93 2217.66 2352.35 2386.30 2410.00 2504.78 4282.99 4300.69 4454.45 4459.38 4519.50 4544.69 4591.14 4592.03 4611.64 4627.85 4632.75 4639.79</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.229734</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.246465</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.185870</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1540.471924</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1540.456137</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1540.455193</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1540.515788</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">154.066</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">60.577</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">127.532</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.734</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.636</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">152.289</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">54.616</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">51.163</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.659</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.442</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.932</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.096</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.915</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.825</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.524</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.872</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.372</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.828</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.060</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.796</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.743</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.651</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.532</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.663</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.385</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.707</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.303</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.590</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.199</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.733</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.559</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.132</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.746</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.522</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.766</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.469</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.961</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.383</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.320</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.742</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7276</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.1132 -7.4553 5.9459</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.6017 15.7619 0.8397 -5.1132 -7.4553 5.9459</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-692.1875 -887.9640 -260.7480 -219.0163 -394.5265 -92.8715 -221.2822 -306.3953 -40.9989 -5.6659</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.846E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.408E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2297339</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2455205</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ETot">-1540.4561372</scalar>
                  <scalar dataType="xsd:string" dictRef="x:HTot">-1540.4551931</scalar>
                  <scalar dataType="xsd:string" dictRef="x:GTot">-1540.5157877</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.3429242,11.7186083,0.624316,-3.8015295,-5.5428571,4.420662</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12B1Cl2N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
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                        z3="2.09974757"/>
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                        y3="6.1823861"
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                        y3="3.88516684"
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                        id="a28"
                        x3="0.39893011"
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                        x3="2.2725215"
                        y3="-0.221546"
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                  <bond atomRefs2="a7 a10" order="S"/>
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                  <bond atomRefs2="a12 a14" order="S"/>
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H12BCl2N/c1-18(2)12-8-4-6-10-9-5-3-7-11(15(16)17)13(9)14(10)12/h3-8H,1-2H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
