<?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-IRENE5701</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">me_indenoPy_prot</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Feb-2024</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.69891"
                        y3="0.65179"
                        z3="-0.43409"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.93126"
                        y3="0.67008"
                        z3="0.24735"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.44819"
                        y3="1.77376"
                        z3="0.95111"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.62124"
                        y3="2.90476"
                        z3="0.88816"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.40098"
                        y3="2.91595"
                        z3="0.21282"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.08433"
                        y3="1.78921"
                        z3="-0.45402"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.93972"
                        y3="3.81197"
                        z3="1.39092"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.19181"
                        y3="3.82551"
                        z3="0.20849"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.03909"
                        y3="1.81293"
                        z3="-0.96746"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.43833"
                        y3="-0.70153"
                        z3="-1.05861"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.31979"
                        y3="-0.64078"
                        z3="-2.14452"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.4652"
                        y3="-1.17018"
                        z3="-0.65715"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.51168"
                        y3="-0.63663"
                        z3="0.0640"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.67346"
                        y3="-1.47794"
                        z3="-0.68547"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.1205"
                        y3="-2.33343"
                        z3="0.24536"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.07871"
                        y3="-2.76293"
                        z3="-0.94969"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.3286"
                        y3="-3.19696"
                        z3="-0.46673"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.09424"
                        y3="-2.59664"
                        z3="0.63357"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.45602"
                        y3="-3.44039"
                        z3="-1.52323"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.6782"
                        y3="-4.20255"
                        z3="-0.65521"/>
                  <atom elementType="N"
                        id="a21"
                        x3="3.69642"
                        y3="-1.07642"
                        z3="0.49758"/>
                  <atom elementType="B"
                        id="a22"
                        x3="3.81725"
                        y3="1.70191"
                        z3="1.84061"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.50456"
                        y3="0.82907"
                        z3="3.20197"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.41219"
                        y3="0.68902"
                        z3="3.8038"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.78324"
                        y3="1.3642"
                        z3="3.83418"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.07561"
                        y3="-0.16941"
                        z3="3.03134"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.41727"
                        y3="3.17006"
                        z3="2.20901"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.74634"
                        y3="3.73658"
                        z3="2.87121"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.37221"
                        y3="3.0826"
                        z3="2.74271"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.60094"
                        y3="3.79805"
                        z3="1.32685"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.28223"
                        y3="-0.36332"
                        z3="0.97546"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
               </bondArray>
               <formula concise="C14H15BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.96749999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H15BN/c1-15(2)12-7-3-5-10-9-11-6-4-8-16-14(11)13(10)12/h3-8,16H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:31nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNBCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;s21;/rC:.6989,.6518,-.4341;1.9313,.6701,.2473;2.4482,1.7738,.9511;1.6212,2.9048,.8882;.401,2.916,.2128;-.0843,1.7892,-.454;1.9397,3.812,1.3909;-.1918,3.8255,.2085;-1.0391,1.8129,-.9675;.4383,-.7015,-1.0586;.3198,-.6408,-2.1445;-.4652,-1.1702,-.6572;2.5117,-.6366,.064;1.6735,-1.4779,-.6855;4.1205,-2.3334,.2454;2.0787,-2.7629,-.9497;3.3286,-3.197,-.4667;5.0942,-2.5966,.6336;1.456,-3.4404,-1.5232;3.6782,-4.2025,-.6552;3.6964,-1.0764,.4976;3.8173,1.7019,1.8406;3.5046,.8291,3.202;4.4122,.689,3.8038;2.7832,1.3642,3.8342;3.0756,-.1694,3.0313;4.4173,3.1701,2.209;3.7463,3.7366,2.8712;5.3722,3.0826,2.7427;4.6009,3.798,1.3269;4.2822,-.3633,.9755;</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=me_indenoPy_prot.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=me_indenoPy_prot.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">me_indenoPy_prot</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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 23 23 23 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 31 23 27 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4083 1.3812 1.5131 1.4073 1.4415 1.4025 1.6342 1.3947 1.085 1.3963 1.0857 1.0843 1.094 1.0942 1.5059 1.4043 1.336 1.373 1.3711 1.0808 1.3504 1.4085 1.0843 1.0812 1.0393 1.6471 1.6283 1.098 1.0983 1.1 1.0998 1.0974 1.0983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 23 22 22 22 24 24 25 22 22 22 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 31 31 23 27 27 24 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">119.5057 111.2249 129.2691 124.9992 106.2013 128.7995 113.1665 123.053 123.6309 122.9614 118.7126 118.3251 121.9282 119.1016 118.9697 117.4222 121.613 120.9647 112.2517 111.9546 102.5697 107.367 111.3122 111.442 111.753 127.8905 120.3503 108.2362 132.6042 119.1568 123.6089 120.1254 116.2657 118.9675 121.1338 119.8983 119.7714 119.3119 120.9153 121.6193 115.0371 123.2017 108.3081 113.0925 111.1477 111.3271 110.0133 115.2662 106.8289 106.953 105.9877 112.079 111.028 113.2939 106.2046 106.9237 106.8965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 27 27 27 3 3 3 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 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 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 27 23 27 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 31 15 31 17 19 17 19 16 20 16 20 13 31 13 31 15 20 15 20 24 25 26 24 25 26 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">0.99 -178.915 -178.8464 1.2486 0.1581 -179.9548 179.9611 -0.1518 -120.453 118.7063 -0.8779 59.7309 -61.1098 179.306 -1.539 174.1576 178.3439 -5.9594 -1.1628 177.9136 178.937 -1.9866 1.0446 -179.2944 -174.6233 5.0377 -72.1942 164.151 103.0532 -20.6016 -0.033 179.6931 -179.6952 0.0309 -0.6101 179.502 179.6634 -0.2244 0.1449 -179.2355 120.373 -59.0074 -119.7959 60.8237 0.6161 -179.9062 -178.5393 0.9385 -179.6346 -3.8334 -0.6287 175.1725 178.9649 -0.8115 -0.3612 179.8623 -179.2018 0.3765 0.8428 -179.5788 -0.2703 -175.7231 179.7711 4.3183 -0.5121 179.9165 179.2672 -0.3042 175.9816 -65.7905 53.9485 -59.2018 59.0261 178.7651 65.5058 -175.9019 -55.6022 -56.5728 62.0195 -177.6808</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 out of a maximum of 186</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="87">0.00101 0.00169 0.00741 0.00969 0.01408 0.01553 0.01584 0.01789 0.01919 0.02077 0.02095 0.02102 0.02156 0.02156 0.02177 0.02253 0.02279 0.02312 0.02401 0.02449 0.02554 0.03298 0.04133 0.05022 0.05874 0.06321 0.07171 0.07298 0.08446 0.09250 0.12934 0.14210 0.15138 0.15665 0.15884 0.15999 0.16000 0.16006 0.16028 0.16050 0.16085 0.16124 0.16385 0.21365 0.21582 0.21992 0.22060 0.22355 0.22852 0.23373 0.24143 0.24620 0.24876 0.24994 0.26357 0.28218 0.30358 0.30618 0.32227 0.33593 0.33749 0.33846 0.33891 0.34082 0.34338 0.34348 0.34458 0.35322 0.35478 0.35484 0.35525 0.35859 0.35913 0.38263 0.39682 0.41574 0.42753 0.42903 0.44180 0.45411 0.46155 0.47712 0.48162 0.49511 0.50844 0.53835 0.56819</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.25962367e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="170">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="170">2.65440 2.61936 2.84449 2.66256 2.75344 2.64260 2.98135 2.63836 2.04931 2.62131 2.04806 2.04793 2.06664 2.06763 2.83293 2.64606 2.53499 2.60294 2.59030 2.04193 2.55667 2.64915 2.04804 2.04242 1.91515 2.97905 2.96124 2.07462 2.07671 2.06520 2.08047 2.06543 2.06430 2.10163 1.94996 2.23159 2.13618 1.84715 2.29866 2.01371 2.21968 2.04689 2.13871 2.08033 2.06400 2.11037 2.08309 2.08969 2.06500 2.10829 2.10983 1.95912 1.95122 1.78875 1.87315 1.94697 1.94591 1.93743 2.26664 2.07871 1.90087 2.28967 2.09257 2.15829 2.09564 2.02925 2.07890 2.10890 2.09538 2.08562 2.08159 2.11596 2.13480 2.08301 2.06515 2.11443 2.08478 2.07871 1.97392 1.83664 2.04671 1.80630 1.92052 1.85721 1.86637 1.97556 1.99616 1.84500 1.85721 1.91263 -0.01066 -3.10537 3.12799 0.03328 0.02338 -3.13049 -3.11475 0.01457 -2.12275 2.05435 -0.03166 1.01563 -1.09045 3.10672 -0.02116 3.03565 3.06000 -0.16638 -0.02163 3.08872 -3.11018 0.00016 0.04130 -3.11926 -3.02430 0.09832 -0.77015 2.48249 2.28525 -0.74530 -0.03020 3.12070 3.13020 -0.00208 -0.00381 -3.13312 3.12843 -0.00087 0.01720 -3.11085 2.11674 -1.01131 -2.07251 1.08262 0.00179 3.13163 -3.11236 0.01748 -3.12548 0.03942 -0.01727 -3.13556 3.11926 -0.01913 -0.00755 3.13724 -3.13614 -0.00008 0.00353 3.13960 0.00682 3.12534 -3.13655 -0.01803 -0.00287 -3.13882 3.13555 -0.00041 2.31526 -2.00838 0.05143 -0.93699 1.02255 3.08236 1.52182 -2.73676 -0.52939 -1.51102 0.51358 2.72095</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="170">0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="170">-0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00001 -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 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00006 -0.00008 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00003 0.00008 -0.00012 -0.00002 -0.00001 0.00006 0.00007 -0.00012 0.00007 -0.00006 0.00010 -0.00006 -0.00002 -0.00003 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00004 0.00004 0.00006 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00004 -0.00004 0.00003 0.00002 0.00003 0.00004 0.00004 0.00024 0.00018 0.00022 0.00015 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 0.00004 0.00005 -0.00002 -0.00000 -0.00007 0.00000 -0.00000 0.00007 0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 -0.00005 0.00002 -0.00006 0.00003 0.00002 -0.00001 -0.00001 -0.00073 -0.00069 -0.00062 -0.00066 -0.00062 -0.00056 0.00053 0.00044 0.00032 0.00047 0.00038 0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="170">0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 -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 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00003 0.00003 0.00005 -0.00001 -0.00004 -0.00010 0.00008 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00003 0.00003 -0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00011 -0.00005 0.00011 0.00003 0.00003 0.00003 0.00003 0.00007 0.00006 -0.00007 -0.00008 -0.00010 -0.00007 0.00006 0.00009 -0.00004 -0.00000 -0.00002 0.00001 -0.00002 0.00005 -0.00005 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00004 -0.00002 -0.00004 -0.00003 0.00003 -0.00006 0.00004 -0.00005 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00006 -0.00004 0.00005 -0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00010 -0.00005 -0.00005 0.00007 -0.00003 0.00001 0.00005 -0.00001 0.00003 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="170">0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00006 -0.00005 -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 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00003 0.00003 -0.00006 -0.00008 0.00016 -0.00008 -0.00001 -0.00005 0.00010 0.00007 -0.00011 0.00004 -0.00003 0.00005 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00004 -0.00002 0.00003 -0.00004 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 -0.00005 0.00008 -0.00003 0.00010 0.00001 0.00008 -0.00001 0.00006 0.00009 0.00008 -0.00003 -0.00004 0.00014 0.00011 0.00028 0.00025 -0.00007 -0.00003 -0.00006 -0.00002 -0.00000 0.00006 -0.00004 0.00003 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00004 -0.00000 0.00003 -0.00006 -0.00003 -0.00004 -0.00005 0.00003 0.00002 0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00003 0.00001 0.00002 0.00000 -0.00075 -0.00071 -0.00052 -0.00071 -0.00068 -0.00048 0.00050 0.00045 0.00036 0.00046 0.00041 0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="170">2.65440 2.61936 2.84449 2.66255 2.75344 2.64261 2.98136 2.63836 2.04931 2.62132 2.04806 2.04793 2.06664 2.06763 2.83293 2.64606 2.53499 2.60294 2.59030 2.04193 2.55667 2.64915 2.04804 2.04243 1.91516 2.97906 2.96125 2.07464 2.07669 2.06520 2.08045 2.06545 2.06429 2.10163 1.94996 2.23159 2.13617 1.84715 2.29867 2.01371 2.21974 2.04684 2.13870 2.08033 2.06401 2.11037 2.08310 2.08968 2.06500 2.10829 2.10983 1.95912 1.95123 1.78875 1.87315 1.94697 1.94591 1.93743 2.26664 2.07871 1.90088 2.28967 2.09257 2.15829 2.09564 2.02925 2.07890 2.10890 2.09538 2.08562 2.08159 2.11596 2.13479 2.08300 2.06516 2.11447 2.08481 2.07865 1.97384 1.83680 2.04663 1.80628 1.92047 1.85731 1.86644 1.97545 1.99620 1.84497 1.85727 1.91262 -0.01068 -3.10540 3.12799 0.03327 0.02342 -3.13051 -3.11472 0.01453 -2.12274 2.05436 -0.03164 1.01566 -1.09043 3.10675 -0.02121 3.03573 3.05997 -0.16628 -0.02162 3.08880 -3.11019 0.00022 0.04140 -3.11918 -3.02433 0.09828 -0.77001 2.48259 2.28553 -0.74506 -0.03027 3.12067 3.13014 -0.00211 -0.00382 -3.13306 3.12840 -0.00084 0.01719 -3.11089 2.11673 -1.01135 -2.07252 1.08258 0.00179 3.13165 -3.11241 0.01745 -3.12552 0.03936 -0.01724 -3.13555 3.11930 -0.01908 -0.00755 3.13725 -3.13616 -0.00008 0.00350 3.13958 0.00682 3.12535 -3.13657 -0.01803 -0.00284 -3.13881 3.13556 -0.00040 2.31451 -2.00909 0.05090 -0.93770 1.02187 3.08187 1.52233 -2.73632 -0.52903 -1.51055 0.51399 2.72128</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">0.000006 0.000001 0.001714 0.000258</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">-5.199558e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 23 23 23 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 31 23 27 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4046 1.3861 1.5052 1.409 1.4571 1.3984 1.5777 1.3962 1.0844 1.3871 1.0838 1.0837 1.0936 1.0941 1.4991 1.4002 1.3415 1.3774 1.3707 1.0805 1.3529 1.4019 1.0838 1.0808 1.0135 1.5764 1.567 1.0978 1.0989 1.0929 1.1009 1.093 1.0924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 23 22 22 22 24 24 25 22 22 22 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 31 31 23 27 27 24 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">120.4147 111.7245 127.8606 122.394 105.8338 131.7037 115.3769 127.1781 117.2781 122.5388 119.1942 118.2584 120.9154 119.3523 119.7301 118.3156 120.7961 120.8845 112.2493 111.7967 102.4878 107.3234 111.5529 111.4927 111.0067 129.8691 119.1012 108.9121 131.1884 119.8953 123.6609 120.0715 116.2675 119.1123 120.8311 120.0563 119.4971 119.2663 121.2358 122.3148 119.3475 118.3246 121.1482 119.4491 119.1013 113.097 105.232 117.268 103.4933 110.0374 106.4102 106.9349 113.1911 114.3715 105.7107 106.4104 109.5858</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 27 27 27 3 3 3 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 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 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 27 23 27 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 31 15 31 17 19 17 19 16 20 16 20 13 31 13 31 15 20 15 20 24 25 26 24 25 26 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-0.611 -177.9244 179.2205 1.9071 1.3397 -179.3638 -178.4621 0.8345 -121.6246 117.7056 -1.814 58.1914 -62.4784 178.0019 -1.2123 173.9298 175.325 -9.533 -1.2391 176.9705 -178.2004 0.0092 2.3665 -178.7207 -173.2796 5.6332 -44.1263 142.236 130.9352 -42.7026 -1.7304 178.803 179.3471 -0.1195 -0.2185 -179.5145 179.246 -0.0499 0.9857 -178.2384 121.2802 -57.9439 -118.7461 62.0298 0.1025 179.429 -178.3249 1.0016 -179.0767 2.2584 -0.9896 -179.6545 178.7205 -1.096 -0.4328 179.7507 -179.6879 -0.0044 0.2021 179.8856 0.391 179.069 -179.7111 -1.0331 -0.1643 -179.8413 179.6537 -0.0234 132.6548 -115.0717 2.9465 -53.6857 58.5878 176.606 87.194 -156.8051 -30.332 -86.5748 29.4261</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">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">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">22</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">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.698906"
                                 y3="0.651787"
                                 z3="-0.434094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.931257"
                                 y3="0.67008"
                                 z3="0.24735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.448186"
                                 y3="1.773757"
                                 z3="0.951111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.621244"
                                 y3="2.904761"
                                 z3="0.88816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.40098"
                                 y3="2.915946"
                                 z3="0.212824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.08433"
                                 y3="1.789206"
                                 z3="-0.454015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.939717"
                                 y3="3.811968"
                                 z3="1.390921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.191813"
                                 y3="3.825506"
                                 z3="0.208493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.03909"
                                 y3="1.812934"
                                 z3="-0.967463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.438331"
                                 y3="-0.701525"
                                 z3="-1.058608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.319789"
                                 y3="-0.640781"
                                 z3="-2.144516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.465203"
                                 y3="-1.170181"
                                 z3="-0.657147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.511682"
                                 y3="-0.636633"
                                 z3="0.063995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.673463"
                                 y3="-1.477939"
                                 z3="-0.685467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.120498"
                                 y3="-2.333433"
                                 z3="0.245361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.078705"
                                 y3="-2.762932"
                                 z3="-0.949687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.328604"
                                 y3="-3.196961"
                                 z3="-0.466729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.094245"
                                 y3="-2.596644"
                                 z3="0.633568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.456023"
                                 y3="-3.440394"
                                 z3="-1.523226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.678203"
                                 y3="-4.202549"
                                 z3="-0.655205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="3.696424"
                                 y3="-1.076423"
                                 z3="0.497582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a22"
                                 x3="3.817253"
                                 y3="1.701908"
                                 z3="1.840611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.504562"
                                 y3="0.829067"
                                 z3="3.201971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.412185"
                                 y3="0.689024"
                                 z3="3.803801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.783235"
                                 y3="1.364198"
                                 z3="3.834184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.075613"
                                 y3="-0.169409"
                                 z3="3.031336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.417265"
                                 y3="3.170059"
                                 z3="2.209014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.746336"
                                 y3="3.736578"
                                 z3="2.871211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.372205"
                                 y3="3.082601"
                                 z3="2.742708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.600941"
                                 y3="3.798046"
                                 z3="1.326852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.282232"
                                 y3="-0.363321"
                                 z3="0.975461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H15BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.96749999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H15BN/c1-15(2)12-7-3-5-10-9-11-6-4-8-16-14(11)13(10)12/h3-8,16H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:31nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNBCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;s21;/rC:.6989,.6518,-.4341;1.9313,.6701,.2473;2.4482,1.7738,.9511;1.6212,2.9048,.8882;.401,2.9159,.2128;-.0843,1.7892,-.454;1.9397,3.812,1.3909;-.1918,3.8255,.2085;-1.0391,1.8129,-.9675;.4383,-.7015,-1.0586;.3198,-.6408,-2.1445;-.4652,-1.1702,-.6571;2.5117,-.6366,.064;1.6735,-1.4779,-.6855;4.1205,-2.3334,.2454;2.0787,-2.7629,-.9497;3.3286,-3.197,-.4667;5.0942,-2.5966,.6336;1.456,-3.4404,-1.5232;3.6782,-4.2025,-.6552;3.6964,-1.0764,.4976;3.8173,1.7019,1.8406;3.5046,.8291,3.202;4.4122,.689,3.8038;2.7832,1.3642,3.8342;3.0756,-.1694,3.0313;4.4173,3.1701,2.209;3.7463,3.7366,2.8712;5.3722,3.0826,2.7427;4.6009,3.798,1.3269;4.2822,-.3633,.9755;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.408329 0.000000 2.497517 1.407337 0.000000 2.770371 2.345324 1.402486 0.000000 2.373537 2.717877 2.457787 1.394721 0.000000 1.381151 2.409761 2.896248 2.440262 1.396332 0.000000 3.854483 3.343544 2.146224 1.084997 2.135060 3.404720 0.000000 3.358391 3.803373 3.425018 2.144037 1.085690 2.144059 2.437568 0.000000 2.157168 3.406589 3.980396 3.422397 2.164143 1.084324 4.293181 2.480161 0.000000 1.513067 2.411567 3.769020 4.265500 3.834584 2.615807 5.350324 4.743062 2.917805 0.000000 2.177155 3.167998 4.465756 4.843736 4.267781 2.987632 5.911891 5.074062 3.041829 1.094047 0.000000 2.173585 3.153997 4.443096 4.831810 4.266563 2.990702 5.899155 5.077496 3.053624 1.094159 1.763163 0.000000 2.279095 1.441531 2.569239 3.743474 4.134976 3.590586 4.677385 5.219238 4.435343 2.358651 3.111580 3.109110 0.000000 2.355564 2.355969 3.721842 4.656940 4.661798 3.717209 5.689059 5.692534 4.274027 1.505857 2.159188 2.160882 1.404315 0.000000 4.591349 3.716702 4.490403 5.839361 6.433650 5.930081 6.620730 7.518638 6.729387 4.233416 4.798122 4.816257 2.345275 2.754322 0.000000 3.718869 3.638710 4.932656 5.975759 6.034555 5.064225 6.980478 7.064287 5.537103 2.636682 3.004152 3.015610 2.395030 1.373041 2.404481 0.000000 4.661463 4.173307 5.243419 6.479337 6.811784 6.042362 7.382747 7.884434 6.665323 3.864091 4.289754 4.305470 2.739399 2.396325 1.371076 1.408502 0.000000 5.568771 4.563457 5.118874 6.510915 7.252062 6.872856 7.182962 8.328692 7.721753 5.304005 5.859913 5.882874 3.291761 3.833158 1.080818 3.409960 2.165300 0.000000 4.301788 4.500754 5.856117 6.789924 6.673084 5.555593 7.830898 7.649021 5.842253 2.958542 3.084617 3.097591 3.390393 2.144843 3.384182 1.084267 2.163794 4.312810 0.000000 5.699972 5.254421 6.309471 7.558235 7.884582 7.078012 8.452304 8.953919 7.650908 4.787136 5.116951 5.134498 3.820180 3.382809 2.121377 2.172006 1.081180 2.499008 2.504481 0.000000 3.583273 2.495737 3.144410 4.506523 5.184597 4.838540 5.270715 6.263455 5.737581 3.630075 4.309539 4.319876 1.336049 2.377644 1.350381 2.748802 2.358361 2.069654 3.832939 3.331953 0.000000 4.000141 2.675842 1.634233 2.678894 3.974229 4.527171 2.860020 4.821420 5.610853 5.059553 5.796696 5.729496 3.213978 4.592203 4.349800 5.544647 5.437050 4.643836 6.582862 6.411790 3.088276 0.000000 4.596096 3.351172 2.659838 3.634434 4.787722 5.212317 3.824440 5.621632 6.244754 5.467817 6.394385 5.886325 3.602913 4.877230 4.372908 5.672018 5.449699 4.567196 6.689716 6.342327 3.313823 1.647097 0.000000 5.634677 4.336324 3.629294 4.604325 5.826153 6.289519 4.657023 6.630276 7.331066 6.431809 7.341564 6.866266 4.399480 5.687693 4.677908 6.321137 5.874730 4.616405 7.359905 6.659501 3.815783 2.287792 1.097994 0.000000 4.803140 3.751406 2.931229 3.521735 4.604054 5.176119 3.559864 5.296658 6.153645 5.805618 6.770034 6.094873 4.276844 5.453126 5.323570 6.357278 6.292809 5.592225 7.317611 7.207236 4.233611 2.271029 1.098349 1.763593 0.000000 4.281624 3.124879 2.914943 4.019815 4.961561 5.095987 4.453379 5.882505 6.070491 4.895513 5.882704 5.209974 3.056375 4.182451 3.679190 4.854764 4.633199 3.964295 5.836647 5.497265 2.761882 2.338735 1.100031 1.766362 1.755563 0.000000 5.210941 4.034632 2.721994 3.103671 4.492204 5.409513 2.686925 5.067080 6.457833 6.441928 7.089784 7.133797 4.766892 6.124570 5.850848 7.116645 6.991690 6.016244 8.148414 7.943885 4.634784 1.628251 2.701709 2.949391 2.927860 3.691651 0.000000 5.452321 4.425220 3.037210 3.023314 4.351076 5.433543 2.336839 4.754681 6.429318 6.788456 7.487324 7.366319 5.341330 6.643640 6.624207 7.721650 7.706511 6.850811 8.721556 8.687347 5.366711 2.281896 2.936235 3.255866 2.735520 3.966389 1.099816 0.000000 6.151476 4.887453 3.670529 4.188160 5.580427 6.454896 3.760489 6.158933 7.515459 7.287848 7.954586 7.982512 5.402851 6.799382 6.094008 7.658406 7.342322 6.064615 8.722622 8.215161 5.014610 2.266709 2.962673 2.788686 3.293478 3.991643 1.097446 1.757171 0.000000 5.312792 4.251671 2.978805 3.141497 4.433828 5.399879 2.662032 4.921582 6.404256 6.577528 7.076853 7.367859 5.062232 6.360470 6.244636 7.388554 7.332523 6.451050 8.390975 8.293945 5.026558 2.296064 3.678716 3.979563 3.938830 4.579584 1.098323 1.766118 1.763904 0.000000 3.982150 2.669297 2.816278 4.215310 5.138027 5.073819 4.805520 6.176697 6.068567 4.362040 5.050960 5.084739 2.010054 3.287359 2.107260 3.784159 3.319463 2.400831 4.868190 4.214688 1.039256 2.286889 2.642708 3.020567 3.661094 2.391684 3.744951 4.548651 4.023131 4.188320 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7896084 0.4877266 0.3187191</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-10.39061 -10.37288 -10.37173 -10.37065 -10.35685 -10.35560 -10.35342 -10.35277 -10.31637 -10.30442 -6.94014 -1.21077 -1.06808 -1.02339 -0.99438 -0.94194 -0.91652 -0.88600 -0.86202 -0.84619 -0.82050 -0.81407 -0.79000 -0.75656 -0.72385 -0.69295 -0.68006 -0.65615 -0.64188 -0.62243 -0.61672 -0.59916 -0.59466 -0.59235 -0.57286 -0.55535 -0.54534 -0.53895 -0.53294 -0.53083 -0.51613 -0.51180 -0.50610 -0.49365 -0.47618 -0.45617 -0.44473 -0.43971 -0.38815 -0.37879</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="397">-0.10097 -0.07390 -0.05009 -0.00688 -0.00019 0.00767 0.01065 0.01960 0.02192 0.02314 0.02432 0.03117 0.03886 0.04119 0.04502 0.05483 0.05718 0.06461 0.06794 0.06907 0.07416 0.07947 0.08347 0.09433 0.09837 0.10011 0.10290 0.10607 0.10910 0.11509 0.11719 0.12200 0.12231 0.12674 0.13001 0.13660 0.13747 0.13846 0.14409 0.14864 0.15197 0.15388 0.15667 0.15935 0.16270 0.16655 0.16838 0.17249 0.17328 0.17552 0.17748 0.18022 0.18693 0.18931 0.19077 0.19303 0.19730 0.20012 0.20210 0.20654 0.20795 0.21136 0.21278 0.21623 0.22062 0.22375 0.22739 0.23278 0.23531 0.23955 0.24227 0.24736 0.25139 0.25472 0.25858 0.26449 0.26904 0.27591 0.27740 0.28188 0.28835 0.29296 0.29514 0.30081 0.30313 0.30639 0.31188 0.31751 0.31989 0.32621 0.33032 0.33346 0.33687 0.34217 0.34908 0.35069 0.35277 0.35951 0.36412 0.36463 0.37173 0.38319 0.39130 0.39771 0.40156 0.41089 0.41888 0.43039 0.44007 0.44321 0.47371 0.49113 0.50094 0.51868 0.53002 0.53304 0.53566 0.54256 0.54956 0.55724 0.56556 0.57345 0.58472 0.59275 0.60185 0.60436 0.60537 0.61882 0.62062 0.62784 0.63302 0.63430 0.63830 0.64290 0.65058 0.65837 0.66111 0.67383 0.67903 0.68488 0.69045 0.69199 0.70803 0.71161 0.71775 0.72326 0.72720 0.74385 0.75035 0.75521 0.75979 0.76241 0.77019 0.77646 0.78049 0.78949 0.79816 0.80312 0.81043 0.82320 0.82555 0.83569 0.85161 0.85799 0.87225 0.88282 0.88642 0.88856 0.90378 0.90691 0.92345 0.92426 0.92982 0.93217 0.94406 0.95542 0.96050 0.97438 0.99171 0.99545 1.00444 1.00844 1.02041 1.03295 1.03800 1.04660 1.05424 1.06359 1.08003 1.08944 1.09749 1.10813 1.11836 1.12841 1.13503 1.15466 1.16635 1.18356 1.20669 1.21470 1.26076 1.27788 1.30059 1.30469 1.31911 1.34631 1.35770 1.36935 1.39478 1.40064 1.40714 1.42897 1.44759 1.45443 1.47427 1.51574 1.52114 1.52956 1.53100 1.54591 1.55018 1.55818 1.56427 1.58048 1.58935 1.60146 1.60807 1.62139 1.62611 1.63573 1.64483 1.65411 1.66602 1.67209 1.67940 1.70057 1.70806 1.72241 1.73420 1.74027 1.74614 1.75422 1.77678 1.77925 1.78988 1.80513 1.80776 1.81981 1.83292 1.84802 1.86451 1.87688 1.88811 1.90501 1.90778 1.92007 1.92781 1.93132 1.93830 1.94941 1.96200 1.97849 1.99005 1.99709 2.00449 2.02161 2.04159 2.04917 2.06839 2.07646 2.09118 2.11213 2.12770 2.14734 2.16064 2.17699 2.18767 2.19219 2.21336 2.22660 2.24253 2.25113 2.28839 2.29818 2.32513 2.32721 2.35994 2.37552 2.39584 2.40312 2.42906 2.43259 2.47093 2.49704 2.50153 2.51295 2.51956 2.52800 2.53885 2.55267 2.55983 2.56291 2.57547 2.60242 2.61733 2.62120 2.63742 2.65322 2.66571 2.67645 2.69238 2.70103 2.70777 2.72632 2.74700 2.76195 2.76497 2.77327 2.77536 2.78907 2.79583 2.79997 2.81574 2.81933 2.83057 2.83949 2.84872 2.87001 2.87411 2.89674 2.90731 2.91313 2.92764 2.94841 2.97071 2.99006 3.00061 3.01921 3.04293 3.06053 3.07695 3.09630 3.11385 3.16851 3.20093 3.23089 3.26296 3.29631 3.30354 3.35760 3.43750 3.44499 3.45832 3.49102 3.51740 3.59560 3.59815 3.66497 3.67515 3.74505 3.75393 3.77145 3.81090 3.81953 3.83040 3.86437 3.88100 3.89635 3.93440 4.04246 4.06829 4.08344 4.09605 4.19079 4.23344 4.31509 4.49555 4.63590 4.83001 4.87203 5.26634 14.61923 23.61349 23.81200 23.96507 23.99283 24.01390 24.03963 24.05057 24.05643 24.08247 24.14348 24.15271 24.17147 24.20874 24.25361 35.71375</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">51 52 53 54 55 56 57 58 59 60</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">-0.45617 -0.44473 -0.43971 -0.38815 -0.37879 -0.10097 -0.07390 -0.05009 -0.00688 -0.00019</array>
                     <matrix cols="10"
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">13.0363 -3.9187 0.5795</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.6249</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-33.9374 -59.7943 -85.2850</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.1616 12.0874 9.6169</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.7348 -0.1221 -25.6128 -18.1616 12.0874 9.6169</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-386.5904 -125.4153 -123.4778 -138.6001 -101.8285 8.5974 -197.7912 -24.9185 -44.3022 19.6260</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3119.7580 -2096.7654 -1073.3531 -423.3038 -375.0064 -312.9680 -289.7119 -583.9996 -375.2426 -848.9978 -843.3944 -566.9829 -115.7086 -191.9342 2.1090</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.712116"
                                 y3="0.671281"
                                 z3="-0.45902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.864888"
                                 y3="0.671674"
                                 z3="0.34357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.274363"
                                 y3="1.803545"
                                 z3="1.07595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.468252"
                                 y3="2.936664"
                                 z3="0.928423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.308322"
                                 y3="2.937077"
                                 z3="0.151361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.081695"
                                 y3="1.804117"
                                 z3="-0.547528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.738397"
                                 y3="3.849318"
                                 z3="1.448148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.288774"
                                 y3="3.839372"
                                 z3="0.088626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.977943"
                                 y3="1.807384"
                                 z3="-1.156768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.512015"
                                 y3="-0.652985"
                                 z3="-1.146064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.482467"
                                 y3="-0.554334"
                                 z3="-2.234821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.420827"
                                 y3="-1.13412"
                                 z3="-0.837091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.474029"
                                 y3="-0.639852"
                                 z3="0.165073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.70889"
                                 y3="-1.435644"
                                 z3="-0.696286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.052142"
                                 y3="-2.381495"
                                 z3="0.380879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.125208"
                                 y3="-2.712421"
                                 z3="-1.002535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.320862"
                                 y3="-3.191143"
                                 z3="-0.448934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.984007"
                                 y3="-2.679384"
                                 z3="0.839641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.542739"
                                 y3="-3.342856"
                                 z3="-1.664241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.680958"
                                 y3="-4.186366"
                                 z3="-0.668023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="3.617777"
                                 y3="-1.131924"
                                 z3="0.664294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a22"
                                 x3="3.463603"
                                 y3="1.891721"
                                 z3="2.108887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.692849"
                                 y3="0.764295"
                                 z3="3.186631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.737505"
                                 y3="0.43215"
                                 z3="3.246923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.522747"
                                 y3="1.252842"
                                 z3="4.156207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.026009"
                                 y3="-0.100981"
                                 z3="3.155693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.342275"
                                 y3="3.188075"
                                 z3="2.163311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.841825"
                                 y3="3.886007"
                                 z3="2.852149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.335895"
                                 y3="3.017161"
                                 z3="2.585346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.434927"
                                 y3="3.710259"
                                 z3="1.208306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.171819"
                                 y3="-0.561136"
                                 z3="1.292249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H15BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.96749999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H15BN/c1-15(2)12-7-3-5-10-9-11-6-4-8-16-14(11)13(10)12/h3-8,16H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:31nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNBCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;s21;/rC:.7121,.6713,-.459;1.8649,.6717,.3436;2.2744,1.8035,1.0759;1.4683,2.9367,.9284;.3083,2.9371,.1514;-.0817,1.8041,-.5475;1.7384,3.8493,1.4481;-.2888,3.8394,.0886;-.9779,1.8074,-1.1568;.512,-.653,-1.1461;.4825,-.5543,-2.2348;-.4208,-1.1341,-.8371;2.474,-.6399,.1651;1.7089,-1.4356,-.6963;4.0521,-2.3815,.3809;2.1252,-2.7124,-1.0025;3.3209,-3.1911,-.4489;4.984,-2.6794,.8396;1.5427,-3.3429,-1.6642;3.681,-4.1864,-.668;3.6178,-1.1319,.6643;3.4636,1.8917,2.1089;3.6928,.7643,3.1866;4.7375,.4321,3.2469;3.5227,1.2528,4.1562;3.026,-.101,3.1557;4.3423,3.1881,2.1633;3.8418,3.886,2.8521;5.3359,3.0172,2.5853;4.4349,3.7103,1.2083;4.1718,-.5611,1.2922;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.404648 0.000000 2.465517 1.408965 0.000000 2.762011 2.372668 1.398406 0.000000 2.381060 2.755339 2.450526 1.396161 0.000000 1.386106 2.421915 2.861240 2.421453 1.387140 0.000000 3.845837 3.366528 2.147318 1.084448 2.135171 3.387965 0.000000 3.367269 3.838954 3.418928 2.146458 1.083788 2.142391 2.440865 0.000000 2.152646 3.409185 3.944939 3.406930 2.154503 1.083718 4.281774 2.480915 0.000000 1.505240 2.409148 3.752034 4.254817 3.822740 2.597708 5.338977 4.727261 2.876370 0.000000 2.169870 3.172110 4.442037 4.812998 4.232510 2.954239 5.876544 5.029699 2.978709 1.093616 0.000000 2.164710 3.143143 4.421951 4.822545 4.252451 2.971884 5.892301 5.060634 3.010817 1.094143 1.762311 0.000000 2.283177 1.457057 2.615292 3.792856 4.181494 3.607286 4.726529 5.263304 4.433096 2.359820 3.119796 3.103035 0.000000 2.342858 2.355086 3.735362 4.670618 4.669131 3.704643 5.703533 5.694958 4.236549 1.499121 2.155901 2.155559 1.400237 0.000000 4.602243 3.755970 4.599802 5.937938 6.508154 5.955661 6.731679 7.591320 6.724048 4.225139 4.787795 4.800713 2.360155 2.746953 0.000000 3.706977 3.651283 4.973560 6.006027 6.045609 5.047432 7.015119 7.067103 5.484704 2.619976 2.979005 3.000117 2.404273 1.377414 2.395083 0.000000 4.660898 4.203484 5.326100 6.548229 6.854986 6.044811 7.461314 7.921274 6.630688 3.849397 4.265986 4.287452 2.757393 2.396125 1.370726 1.401869 0.000000 5.582341 4.604843 5.243536 6.626343 7.340327 6.905604 7.316298 8.417863 7.724091 5.296039 5.850813 5.866131 3.303744 3.825226 1.080543 3.401093 2.165265 0.000000 4.272679 4.500171 5.876170 6.794103 6.652650 5.511549 7.839172 7.616521 5.756417 2.926826 3.037367 3.068922 3.394102 2.145228 3.376957 1.083778 2.159100 4.307197 0.000000 5.696880 5.284126 6.395232 7.627731 7.923983 7.075166 8.533694 8.985754 7.607186 4.770273 5.086931 5.115607 3.837772 3.384719 2.120268 2.169048 1.080805 2.498396 2.505183 0.000000 3.599479 2.535439 3.254413 4.609082 5.269949 4.875956 5.381381 6.348726 5.751213 3.626643 4.309136 4.308652 1.341461 2.363742 1.352931 2.739353 2.359622 2.071705 3.823099 3.332968 0.000000 3.956552 2.675957 1.577664 2.542995 3.857522 4.430954 2.691671 4.685630 5.513524 5.077608 5.808455 5.737882 3.341636 4.692481 4.646801 5.715801 5.691953 4.981729 6.732534 6.685927 3.354556 0.000000 4.710010 3.381275 2.747202 3.842854 5.038737 5.410394 4.044697 5.908220 6.462929 5.558654 6.437195 6.059426 3.547811 4.883941 4.230523 5.665172 5.385276 4.362841 6.709891 6.274356 3.156496 1.576444 0.000000 5.476765 4.091303 3.558218 4.726103 5.956075 6.285288 4.889507 6.844522 7.345074 6.191172 7.009138 6.763191 3.971185 5.311315 4.074374 5.896636 5.366050 3.941753 6.969701 6.146038 3.220262 2.246843 1.097844 0.000000 5.434904 4.197910 3.368934 4.180286 5.404439 5.951557 4.154416 6.145164 6.985086 6.388330 7.304411 6.795762 4.539961 5.836499 5.267045 6.655002 6.402897 5.347644 7.675838 7.272084 4.229609 2.145503 1.098949 1.725100 0.000000 4.360807 3.138986 2.918479 4.076104 5.063756 5.196256 4.492050 5.993418 6.186340 5.012981 5.977690 5.374977 3.088506 4.284142 3.735409 4.992186 4.757034 3.980706 5.995132 5.633838 2.760453 2.293066 1.092856 1.794929 1.755168 0.000000 5.137016 3.972553 2.715794 3.138178 4.514834 5.369870 2.780087 5.116163 6.421367 6.354258 6.946028 7.097247 4.704925 6.040761 5.855027 7.053639 6.968610 6.049050 8.070974 7.926927 4.629724 1.567023 2.709917 2.987565 2.896271 3.679031 0.000000 5.576144 4.531355 3.154119 3.199347 4.547568 5.593397 2.529224 4.970018 6.604715 6.904765 7.541828 7.548666 5.438257 6.742461 6.740399 7.832280 7.826532 6.961259 8.828366 8.807990 5.478735 2.161635 3.143112 3.589877 2.955661 4.080902 1.100935 0.000000 6.012541 4.751289 3.622721 4.208388 5.586339 6.374689 3.863637 6.208586 7.438516 7.117808 7.716563 7.879470 5.236577 6.614510 5.971028 7.483950 7.197933 5.968411 8.537964 8.075520 4.884390 2.235868 2.852463 2.734599 2.977906 3.922202 1.092980 1.748806 0.000000 5.086717 4.072575 2.884633 3.078627 4.329413 5.207323 2.710745 4.856306 6.205939 6.322198 6.757501 7.157514 4.884355 6.126914 6.159596 7.174499 7.184492 6.423779 8.146331 8.151427 4.940690 2.249799 3.625349 3.872145 3.944754 4.505875 1.092380 1.756382 1.785599 0.000000 4.068825 2.782398 3.039546 4.435792 5.335328 5.203036 5.039637 6.380444 6.174756 4.398632 5.104075 5.094584 2.039414 3.284061 2.039270 3.752689 3.266922 2.313327 4.836410 4.150410 1.013453 2.680480 2.361115 2.264369 3.451676 2.235407 3.852841 4.724326 3.978866 4.280314 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7809532 0.4879290 0.3140889</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">6 6 6 6 6 6 1 1 1 6 1 1 6 6 6 6 6 1 1 1 7 5 6 1 1 1 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002664075 -0.003130379 0.001314436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002121889 -0.000149998 0.000255806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015158307 -0.017687025 -0.023138583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010868624 0.004865571 0.004920695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003754148 -0.003862710 -0.000551910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001713501 0.004309307 0.002376320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001050614 -0.000038809 -0.001182472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001374849 -0.000608549 0.000590027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000742308 0.000217713 0.000162469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001230918 0.000266606 0.000777952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001198 0.000245454 0.000310830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000164159 0.000330708 0.000002462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004328000 -0.004728635 -0.004354414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000311951 0.005764974 0.003371327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006534192 -0.003629935 0.002693438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002104094 -0.003344344 -0.000189471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002733172 0.002291260 0.000198568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035806 -0.000171443 -0.000415868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000225876 0.000309818 0.000009000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000409652 0.000493361 0.000123493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004807811 0.020166324 0.002337111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.079189061 0.064962393 0.064764882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030660602 -0.023901607 -0.020969975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002726928 0.000140839 0.002068280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001956622 0.006682001 -0.009472729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000445556 0.002641160 0.001762030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026095813 -0.018828581 -0.022997501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003069508 -0.009590288 -0.001788218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001441642 0.002161298 0.001044517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001093225 0.000075574 0.002335782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005035004 -0.026252059 -0.006358282</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079189061</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015098068</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-621.921686354</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT68327S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-02-12T14:52:32.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C H H H C H H C C C C C H H H N B C H H H C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.492867 -0.170002 0.204286 0.440319 -0.426538 -0.060904 0.238116 0.266350 0.252211 -1.170099 0.254081 0.265514 -1.348651 0.331036 0.360033 0.588377 -0.686548 0.310773 0.305100 0.297133 0.138956 -0.480189 -0.561188 0.184648 0.269002 0.162790 -0.581614 0.219416 0.185796 0.187408 0.531519</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <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">27  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">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        </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="457">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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               <property>
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C H H H C H H C C C C C H H H N B C H H H C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.273210 -0.163083 0.189051 0.145470 -0.472213 -0.011943 0.263583 0.263768 0.252374 -0.758398 0.251279 0.268163 -1.470579 0.223844 0.462126 0.892209 -0.839243 0.313888 0.306694 0.293943 0.205354 0.009818 -0.817244 0.179566 0.232004 0.180895 -0.687178 0.191232 0.168394 0.192871 0.460143</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
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                  </module>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">12.7155 -3.8272 1.1781</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.3311</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-19.0485 15.6053 9.5795</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.1136 0.6464 -21.7600 -19.0485 15.6053 9.5795</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-401.8010 -122.0027 -121.9513 -129.8598 -107.7044 20.5332 -178.1802 -24.3395 -43.5376 19.9763</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3139.8803 -2119.9538 -1086.2884 -413.5782 -345.7449 -281.0577 -280.7056 -569.5862 -352.0621 -813.3299 -768.7423 -562.9664 -119.0506 -185.9508 18.3480</array>
                  </list>
               </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:hfenergy" units="nonsi:hartree">-621.9216864</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.174E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.18E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.6974175,0.4805966,-16.1780141,-14.1621166,11.6021751,7.1221231</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H15B1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6596758 -2.073484 -0.4571214</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000664 0.000006623 -0.000004032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005477 0.000003137 0.000000181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000011403 -0.000008875 0.000009798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000050 0.000002077 0.000002729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002606 0.000002418 0.000008221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000037 -0.000001144 0.000002895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000131 -0.000002049 0.000009188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000425 0.000001612 0.000007568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003181 0.000005942 -0.000001248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001478 0.000005465 -0.000005975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003324 0.000009439 -0.000005574</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.11" size="3">0.000001794 0.000003840 -0.000008507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004293 0.000004209 -0.000008213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000077 0.000004227 -0.000006977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000514 0.000000748 -0.000005502</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.15" size="3">0.000001541 0.000003747 -0.000008565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000697 0.000005628 -0.000012278</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000126 0.000000023 -0.000006933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003157 0.000007880 -0.000013550</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.19" size="3">0.000002019 0.000004237 -0.000013336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002088 -0.000005114 -0.000000833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006543 -0.000013199 -0.000002305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007850 -0.000002428 0.000009689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002336 -0.000008957 -0.000000126</array>
                     </property>
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                     </property>
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                        y3="-3.19114274"
                        z3="-0.44893421"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.98400704"
                        y3="-2.67938419"
                        z3="0.83964064"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.54273869"
                        y3="-3.3428565"
                        z3="-1.66424092"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.68095803"
                        y3="-4.1863664"
                        z3="-0.66802255"/>
                  <atom elementType="N"
                        id="a21"
                        x3="3.61777734"
                        y3="-1.13192409"
                        z3="0.66429443"/>
                  <atom elementType="B"
                        id="a22"
                        x3="3.46360256"
                        y3="1.89172124"
                        z3="2.10888701"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.6928492"
                        y3="0.76429495"
                        z3="3.18663142"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.73750519"
                        y3="0.43215006"
                        z3="3.24692287"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.52274696"
                        y3="1.25284241"
                        z3="4.15620669"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.02600915"
                        y3="-0.10098065"
                        z3="3.15569279"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.34227534"
                        y3="3.18807512"
                        z3="2.16331056"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.84182506"
                        y3="3.88600665"
                        z3="2.85214918"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.33589455"
                        y3="3.01716054"
                        z3="2.58534593"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.43492736"
                        y3="3.71025873"
                        z3="1.20830617"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.17181864"
                        y3="-0.56113583"
                        z3="1.29224904"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.96749999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H15BN/c1-15(2)12-7-3-5-10-9-11-6-4-8-16-14(11)13(10)12/h3-8,16H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:31nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNBCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;s21;/rC:.7121,.6713,-.459;1.8649,.6717,.3436;2.2744,1.8035,1.0759;1.4683,2.9367,.9284;.3083,2.9371,.1514;-.0817,1.8041,-.5475;1.7384,3.8493,1.4481;-.2888,3.8394,.0886;-.9779,1.8074,-1.1568;.512,-.653,-1.1461;.4825,-.5543,-2.2348;-.4208,-1.1341,-.8371;2.474,-.6399,.1651;1.7089,-1.4356,-.6963;4.0521,-2.3815,.3809;2.1252,-2.7124,-1.0025;3.3209,-3.1911,-.4489;4.984,-2.6794,.8396;1.5427,-3.3429,-1.6642;3.681,-4.1864,-.668;3.6178,-1.1319,.6643;3.4636,1.8917,2.1089;3.6928,.7643,3.1866;4.7375,.4322,3.2469;3.5227,1.2528,4.1562;3.026,-.101,3.1557;4.3423,3.1881,2.1633;3.8418,3.886,2.8521;5.3359,3.0172,2.5853;4.4349,3.7103,1.2083;4.1718,-.5611,1.2922;</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-IRENE5701</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">me_indenoPy_prot</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="1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.712116"
                        y3="0.671281"
                        z3="-0.45902">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.864888"
                        y3="0.671674"
                        z3="0.34357">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="2.274363"
                        y3="1.803545"
                        z3="1.07595">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="1.468252"
                        y3="2.936664"
                        z3="0.928423">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="0.308322"
                        y3="2.937077"
                        z3="0.151361">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.081695"
                        y3="1.804117"
                        z3="-0.547528">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="1.738397"
                        y3="3.849318"
                        z3="1.448148">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.288774"
                        y3="3.839372"
                        z3="0.088626">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.977943"
                        y3="1.807384"
                        z3="-1.156768">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a10"
                        x3="0.512015"
                        y3="-0.652985"
                        z3="-1.146064">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="0.482467"
                        y3="-0.554334"
                        z3="-2.234821">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.420827"
                        y3="-1.13412"
                        z3="-0.837091">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="2.474029"
                        y3="-0.639852"
                        z3="0.165073">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="1.70889"
                        y3="-1.435644"
                        z3="-0.696286">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="4.052142"
                        y3="-2.381495"
                        z3="0.380879">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="2.125208"
                        y3="-2.712421"
                        z3="-1.002535">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="3.320862"
                        y3="-3.191143"
                        z3="-0.448934">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="4.984007"
                        y3="-2.679384"
                        z3="0.839641">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="1.542739"
                        y3="-3.342856"
                        z3="-1.664241">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="3.680958"
                        y3="-4.186366"
                        z3="-0.668023">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a21"
                        x3="3.617777"
                        y3="-1.131924"
                        z3="0.664294">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a22"
                        x3="3.463603"
                        y3="1.891721"
                        z3="2.108887">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="3.692849"
                        y3="0.764295"
                        z3="3.186631">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="4.737505"
                        y3="0.43215"
                        z3="3.246923">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="3.522747"
                        y3="1.252842"
                        z3="4.156207">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="3.026009"
                        y3="-0.100981"
                        z3="3.155693">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="4.342275"
                        y3="3.188075"
                        z3="2.163311">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="3.841825"
                        y3="3.886007"
                        z3="2.852149">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="5.335895"
                        y3="3.017161"
                        z3="2.585346">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="4.434927"
                        y3="3.710259"
                        z3="1.208306">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="4.171819"
                        y3="-0.561136"
                        z3="1.292249">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
               </bondArray>
               <formula concise="C14H15BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.96749999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H15BN/c1-15(2)12-7-3-5-10-9-11-6-4-8-16-14(11)13(10)12/h3-8,16H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:31nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNBCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;s21;/rC:.7121,.6713,-.459;1.8649,.6717,.3436;2.2744,1.8035,1.0759;1.4683,2.9367,.9284;.3083,2.9371,.1514;-.0817,1.8041,-.5475;1.7384,3.8493,1.4481;-.2888,3.8394,.0886;-.9779,1.8074,-1.1568;.512,-.653,-1.1461;.4825,-.5543,-2.2348;-.4208,-1.1341,-.8371;2.474,-.6399,.1651;1.7089,-1.4356,-.6963;4.0521,-2.3815,.3809;2.1252,-2.7124,-1.0025;3.3209,-3.1911,-.4489;4.984,-2.6794,.8396;1.5427,-3.3429,-1.6642;3.681,-4.1864,-.668;3.6178,-1.1319,.6643;3.4636,1.8917,2.1089;3.6928,.7643,3.1866;4.7375,.4321,3.2469;3.5227,1.2528,4.1562;3.026,-.101,3.1557;4.3423,3.1881,2.1633;3.8418,3.886,2.8521;5.3359,3.0172,2.5853;4.4349,3.7103,1.2083;4.1718,-.5611,1.2922;</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">me_indenoPy_prot</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 =  1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 23 23 23 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 31 23 27 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4046 1.3861 1.5052 1.409 1.4571 1.3984 1.5777 1.3962 1.0844 1.3871 1.0838 1.0837 1.0936 1.0941 1.4991 1.4002 1.3415 1.3774 1.3707 1.0805 1.3529 1.4019 1.0838 1.0808 1.0135 1.5764 1.567 1.0978 1.0989 1.0929 1.1009 1.093 1.0924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 23 22 22 22 24 24 25 22 22 22 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 31 31 23 27 27 24 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">120.4147 111.7245 127.8606 122.394 105.8338 131.7037 115.3769 127.1781 117.2781 122.5388 119.1942 118.2584 120.9154 119.3523 119.7301 118.3156 120.7961 120.8845 112.2493 111.7967 102.4878 107.3234 111.5529 111.4927 111.0067 129.8691 119.1012 108.9121 131.1884 119.8953 123.6609 120.0715 116.2675 119.1123 120.8311 120.0563 119.4971 119.2663 121.2358 122.3148 119.3475 118.3246 121.1482 119.4491 119.1013 113.097 105.232 117.268 103.4933 110.0374 106.4102 106.9349 113.1911 114.3715 105.7107 106.4104 109.5858</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 27 27 27 3 3 3 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 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 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 27 23 27 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 31 15 31 17 19 17 19 16 20 16 20 13 31 13 31 15 20 15 20 24 25 26 24 25 26 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-0.611 -177.9244 179.2205 1.9071 1.3397 -179.3638 -178.4621 0.8345 -121.6246 117.7056 -1.814 58.1914 -62.4784 178.0019 -1.2123 173.9298 175.325 -9.533 -1.2391 176.9705 -178.2004 0.0092 2.3665 -178.7207 -173.2796 5.6332 -44.1263 142.236 130.9352 -42.7026 -1.7304 178.803 179.3471 -0.1195 -0.2185 -179.5145 179.246 -0.0499 0.9857 -178.2384 121.2802 -57.9439 -118.7461 62.0298 0.1025 179.429 -178.3249 1.0016 -179.0767 2.2584 -0.9896 -179.6545 178.7205 -1.096 -0.4328 179.7507 -179.6879 -0.0044 0.2021 179.8856 0.391 179.069 -179.7111 -1.0331 -0.1643 -179.8413 179.6537 -0.0234 132.6548 -115.0717 2.9465 -53.6857 58.5878 176.606 87.194 -156.8051 -30.332 -86.5748 29.4261 155.8991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="87">0.00051 0.00168 0.00519 0.00688 0.00973 0.01198 0.01367 0.01444 0.01593 0.01691 0.01792 0.01912 0.01994 0.02138 0.02296 0.02460 0.02571 0.02629 0.02761 0.02795 0.02815 0.03119 0.03938 0.04009 0.04588 0.05002 0.05146 0.05396 0.07159 0.08354 0.09639 0.10194 0.10395 0.10872 0.11089 0.11247 0.11320 0.11692 0.12198 0.12315 0.12627 0.12917 0.13515 0.14858 0.15527 0.15964 0.17117 0.19108 0.19308 0.19536 0.20985 0.21330 0.22283 0.23480 0.24251 0.24469 0.25656 0.27905 0.28014 0.30307 0.31812 0.32847 0.33062 0.33335 0.33670 0.33716 0.34110 0.34230 0.34448 0.34451 0.36189 0.36341 0.36442 0.36537 0.36839 0.37276 0.37628 0.41360 0.43237 0.45470 0.45755 0.46736 0.48772 0.49523 0.51131 0.51244 0.54423</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 76.56 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">0.00104340 0.00000085</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000077 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="170">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="170">2.65440 2.61936 2.84449 2.66256 2.75344 2.64260 2.98135 2.63836 2.04931 2.62131 2.04806 2.04793 2.06664 2.06763 2.83293 2.64606 2.53499 2.60294 2.59030 2.04193 2.55667 2.64915 2.04804 2.04242 1.91515 2.97905 2.96124 2.07462 2.07671 2.06520 2.08047 2.06543 2.06430 2.10163 1.94996 2.23159 2.13618 1.84715 2.29866 2.01371 2.21968 2.04689 2.13871 2.08033 2.06400 2.11037 2.08309 2.08969 2.06500 2.10829 2.10983 1.95912 1.95122 1.78875 1.87315 1.94697 1.94591 1.93743 2.26664 2.07871 1.90087 2.28967 2.09257 2.15829 2.09564 2.02925 2.07890 2.10890 2.09538 2.08562 2.08159 2.11596 2.13480 2.08301 2.06515 2.11443 2.08478 2.07871 1.97392 1.83664 2.04671 1.80630 1.92052 1.85721 1.86637 1.97556 1.99616 1.84500 1.85721 1.91263 -0.01066 -3.10537 3.12799 0.03328 0.02338 -3.13049 -3.11475 0.01457 -2.12275 2.05435 -0.03166 1.01563 -1.09045 3.10672 -0.02116 3.03565 3.06000 -0.16638 -0.02163 3.08872 -3.11018 0.00016 0.04130 -3.11926 -3.02430 0.09832 -0.77015 2.48249 2.28525 -0.74530 -0.03020 3.12070 3.13020 -0.00208 -0.00381 -3.13312 3.12843 -0.00087 0.01720 -3.11085 2.11674 -1.01131 -2.07251 1.08262 0.00179 3.13163 -3.11236 0.01748 -3.12548 0.03942 -0.01727 -3.13556 3.11926 -0.01913 -0.00755 3.13724 -3.13614 -0.00008 0.00353 3.13960 0.00682 3.12534 -3.13655 -0.01803 -0.00287 -3.13882 3.13555 -0.00041 2.31526 -2.00838 0.05143 -0.93699 1.02255 3.08236 1.52182 -2.73676 -0.52939 -1.51102 0.51358 2.72095</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="170">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="170">0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00003 0.00003 0.00003 0.00006 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00000 0.00013 -0.00010 0.00002 -0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00036 -0.00004 -0.00030 -0.00045 0.00047 -0.00001 -0.00008 -0.00008 0.00022 0.00008 -0.00019 0.00009 -0.00004 0.00007 -0.00000 -0.00020 -0.00017 -0.00019 -0.00017 0.00006 0.00000 0.00006 -0.00000 0.00011 0.00011 0.00012 0.00011 0.00011 0.00013 0.00017 0.00064 0.00013 0.00060 0.00015 0.00037 0.00018 0.00040 -0.00001 0.00004 -0.00044 -0.00039 0.00047 0.00027 0.00095 0.00076 -0.00012 -0.00003 -0.00017 -0.00008 0.00010 0.00016 0.00000 0.00006 -0.00002 -0.00010 -0.00004 -0.00011 -0.00004 -0.00011 -0.00008 -0.00001 -0.00027 -0.00020 -0.00004 -0.00005 0.00019 0.00018 0.00014 0.00012 0.00006 0.00004 -0.00011 -0.00002 -0.00012 -0.00004 -0.00003 -0.00002 -0.00004 -0.00004 0.00010 0.00002 0.00012 0.00004 -0.00258 -0.00262 -0.00200 -0.00238 -0.00241 -0.00179 0.00073 0.00063 0.00053 0.00050 0.00039 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="170">0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00003 0.00003 0.00003 0.00006 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00000 0.00013 -0.00010 0.00002 -0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00036 -0.00004 -0.00030 -0.00045 0.00047 -0.00001 -0.00008 -0.00008 0.00022 0.00008 -0.00019 0.00009 -0.00004 0.00007 -0.00000 -0.00020 -0.00017 -0.00019 -0.00017 0.00006 0.00000 0.00006 -0.00000 0.00011 0.00011 0.00012 0.00011 0.00011 0.00013 0.00017 0.00064 0.00013 0.00060 0.00015 0.00037 0.00018 0.00040 -0.00001 0.00004 -0.00044 -0.00039 0.00047 0.00027 0.00095 0.00076 -0.00012 -0.00003 -0.00017 -0.00008 0.00010 0.00016 0.00000 0.00006 -0.00002 -0.00010 -0.00004 -0.00011 -0.00004 -0.00011 -0.00008 -0.00001 -0.00027 -0.00020 -0.00004 -0.00005 0.00019 0.00018 0.00014 0.00012 0.00006 0.00004 -0.00011 -0.00002 -0.00012 -0.00004 -0.00003 -0.00002 -0.00004 -0.00004 0.00010 0.00002 0.00012 0.00004 -0.00258 -0.00262 -0.00200 -0.00238 -0.00241 -0.00179 0.00073 0.00063 0.00053 0.00050 0.00039 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="170">2.65442 2.61935 2.84449 2.66256 2.75345 2.64262 2.98136 2.63834 2.04931 2.62132 2.04806 2.04793 2.06664 2.06763 2.83292 2.64606 2.53499 2.60294 2.59031 2.04193 2.55666 2.64914 2.04804 2.04243 1.91518 2.97907 2.96128 2.07469 2.07666 2.06519 2.08046 2.06545 2.06429 2.10165 1.94997 2.23156 2.13616 1.84713 2.29870 2.01371 2.21981 2.04679 2.13872 2.08032 2.06399 2.11036 2.08310 2.08969 2.06500 2.10828 2.10984 1.95910 1.95124 1.78875 1.87315 1.94699 1.94589 1.93743 2.26664 2.07871 1.90088 2.28966 2.09257 2.15829 2.09564 2.02926 2.07890 2.10890 2.09538 2.08563 2.08159 2.11596 2.13480 2.08297 2.06519 2.11480 2.08474 2.07841 1.97347 1.83711 2.04670 1.80622 1.92044 1.85743 1.86645 1.97537 1.99625 1.84496 1.85728 1.91263 -0.01086 -3.10554 3.12779 0.03312 0.02344 -3.13049 -3.11470 0.01456 -2.12264 2.05446 -0.03154 1.01574 -1.09035 3.10684 -0.02099 3.03628 3.06013 -0.16578 -0.02147 3.08909 -3.11000 0.00056 0.04130 -3.11922 -3.02474 0.09793 -0.76968 2.48276 2.28620 -0.74454 -0.03033 3.12067 3.13002 -0.00217 -0.00372 -3.13296 3.12844 -0.00081 0.01718 -3.11095 2.11670 -1.01143 -2.07255 1.08251 0.00171 3.13162 -3.11262 0.01728 -3.12552 0.03937 -0.01708 -3.13538 3.11940 -0.01901 -0.00750 3.13728 -3.13625 -0.00010 0.00341 3.13956 0.00680 3.12532 -3.13659 -0.01807 -0.00277 -3.13881 3.13567 -0.00037 2.31268 -2.01100 0.04943 -0.93937 1.02014 3.08056 1.52255 -2.73614 -0.52886 -1.51052 0.51398 2.72126</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">0.000006 0.000001 0.007491 0.001043</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">-1.350849e-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="496">0.000000 1.404648 0.000000 2.465517 1.408965 0.000000 2.762011 2.372668 1.398406 0.000000 2.381060 2.755339 2.450526 1.396161 0.000000 1.386106 2.421915 2.861240 2.421453 1.387140 0.000000 3.845837 3.366528 2.147318 1.084448 2.135171 3.387965 0.000000 3.367269 3.838954 3.418928 2.146458 1.083788 2.142391 2.440865 0.000000 2.152646 3.409185 3.944939 3.406930 2.154503 1.083718 4.281774 2.480915 0.000000 1.505240 2.409148 3.752034 4.254817 3.822740 2.597708 5.338977 4.727261 2.876370 0.000000 2.169870 3.172110 4.442037 4.812998 4.232510 2.954239 5.876544 5.029699 2.978709 1.093616 0.000000 2.164710 3.143143 4.421951 4.822545 4.252451 2.971884 5.892301 5.060634 3.010817 1.094143 1.762311 0.000000 2.283177 1.457057 2.615292 3.792856 4.181494 3.607286 4.726529 5.263304 4.433096 2.359820 3.119796 3.103035 0.000000 2.342858 2.355086 3.735362 4.670618 4.669131 3.704643 5.703533 5.694958 4.236549 1.499121 2.155901 2.155559 1.400237 0.000000 4.602243 3.755970 4.599802 5.937938 6.508154 5.955661 6.731679 7.591320 6.724048 4.225139 4.787795 4.800713 2.360155 2.746953 0.000000 3.706977 3.651283 4.973560 6.006027 6.045609 5.047432 7.015119 7.067103 5.484704 2.619976 2.979005 3.000117 2.404273 1.377414 2.395083 0.000000 4.660898 4.203484 5.326100 6.548229 6.854986 6.044811 7.461314 7.921274 6.630688 3.849397 4.265986 4.287452 2.757393 2.396125 1.370726 1.401869 0.000000 5.582341 4.604843 5.243536 6.626343 7.340327 6.905604 7.316298 8.417863 7.724091 5.296039 5.850813 5.866131 3.303744 3.825226 1.080543 3.401093 2.165265 0.000000 4.272679 4.500171 5.876170 6.794103 6.652650 5.511549 7.839172 7.616521 5.756417 2.926826 3.037367 3.068922 3.394102 2.145228 3.376957 1.083778 2.159100 4.307197 0.000000 5.696880 5.284126 6.395232 7.627731 7.923983 7.075166 8.533694 8.985754 7.607186 4.770273 5.086931 5.115607 3.837772 3.384719 2.120268 2.169048 1.080805 2.498396 2.505183 0.000000 3.599479 2.535439 3.254413 4.609082 5.269949 4.875956 5.381381 6.348726 5.751213 3.626643 4.309136 4.308652 1.341461 2.363742 1.352931 2.739353 2.359622 2.071705 3.823099 3.332968 0.000000 3.956552 2.675957 1.577664 2.542995 3.857522 4.430954 2.691671 4.685630 5.513524 5.077608 5.808455 5.737882 3.341636 4.692481 4.646801 5.715801 5.691953 4.981729 6.732534 6.685927 3.354556 0.000000 4.710010 3.381275 2.747202 3.842854 5.038737 5.410394 4.044697 5.908220 6.462929 5.558654 6.437195 6.059426 3.547811 4.883941 4.230523 5.665172 5.385276 4.362841 6.709891 6.274356 3.156496 1.576444 0.000000 5.476765 4.091303 3.558218 4.726103 5.956075 6.285288 4.889507 6.844522 7.345074 6.191172 7.009138 6.763191 3.971185 5.311315 4.074374 5.896636 5.366050 3.941753 6.969701 6.146038 3.220262 2.246843 1.097844 0.000000 5.434904 4.197910 3.368934 4.180286 5.404439 5.951557 4.154416 6.145164 6.985086 6.388330 7.304411 6.795762 4.539961 5.836499 5.267045 6.655002 6.402897 5.347644 7.675838 7.272084 4.229609 2.145503 1.098949 1.725100 0.000000 4.360807 3.138986 2.918479 4.076104 5.063756 5.196256 4.492050 5.993418 6.186340 5.012981 5.977690 5.374977 3.088506 4.284142 3.735409 4.992186 4.757034 3.980706 5.995132 5.633838 2.760453 2.293066 1.092856 1.794929 1.755168 0.000000 5.137016 3.972553 2.715794 3.138178 4.514834 5.369870 2.780087 5.116163 6.421367 6.354258 6.946028 7.097247 4.704925 6.040761 5.855027 7.053639 6.968610 6.049050 8.070974 7.926927 4.629724 1.567023 2.709917 2.987565 2.896271 3.679031 0.000000 5.576144 4.531355 3.154119 3.199347 4.547568 5.593397 2.529224 4.970018 6.604715 6.904765 7.541828 7.548666 5.438257 6.742461 6.740399 7.832280 7.826532 6.961259 8.828366 8.807990 5.478735 2.161635 3.143112 3.589877 2.955661 4.080902 1.100935 0.000000 6.012541 4.751289 3.622721 4.208388 5.586339 6.374689 3.863637 6.208586 7.438516 7.117808 7.716563 7.879470 5.236577 6.614510 5.971028 7.483950 7.197933 5.968411 8.537964 8.075520 4.884390 2.235868 2.852463 2.734599 2.977906 3.922202 1.092980 1.748806 0.000000 5.086717 4.072575 2.884633 3.078627 4.329413 5.207323 2.710745 4.856306 6.205939 6.322198 6.757501 7.157514 4.884355 6.126914 6.159596 7.174499 7.184492 6.423779 8.146331 8.151427 4.940690 2.249799 3.625349 3.872145 3.944754 4.505875 1.092380 1.756382 1.785599 0.000000 4.068825 2.782398 3.039546 4.435792 5.335328 5.203036 5.039637 6.380444 6.174756 4.398632 5.104075 5.094584 2.039414 3.284061 2.039270 3.752689 3.266922 2.313327 4.836410 4.150410 1.013453 2.680480 2.361115 2.264369 3.451676 2.235407 3.852841 4.724326 3.978866 4.280314 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7809532 0.4879290 0.3140889</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">-621.921686354</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   2.3741, EpsInf=   2.2383)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  0 Test12= 2.27D-14 1.04D-09 XBig12= 1.18D+02 6.23D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    93 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  1 Test12= 2.27D-14 1.04D-09 XBig12= 9.55D+00 4.47D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  2 Test12= 2.27D-14 1.04D-09 XBig12= 2.27D-01 9.45D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  3 Test12= 2.27D-14 1.04D-09 XBig12= 2.19D-03 9.03D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  4 Test12= 2.27D-14 1.04D-09 XBig12= 1.78D-05 4.99D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  5 Test12= 2.27D-14 1.04D-09 XBig12= 1.31D-07 3.03D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">93 vectors produced by pass  6 Test12= 2.27D-14 1.04D-09 XBig12= 8.69D-10 1.94D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">42 vectors produced by pass  7 Test12= 2.27D-14 1.04D-09 XBig12= 5.41D-12 1.56D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.27D-14 1.04D-09 XBig12= 3.42D-14 1.36D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   696 with    96 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      207.33 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">51 52 53 54 55 56 57 58 59 60</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">-0.456823 -0.453563 -0.444379 -0.389171 -0.380644 -0.094779 -0.051154 -0.031310 -0.006450 0.006867</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.163718 1.229570 1.433472 1.168380 1.226731 1.429904 1.338399 1.111434 0.220463 0.368326</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.191714106124D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT38965S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-02-12T14:58:26.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <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">27  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">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        </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="457">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="457">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   H  1S|2S|3S|4S|5PX|5PY|5PZ|8   H  1S|2S|3S|4S|5PX|5PY|5PZ|9   H  1S|2S|3S|4S|5PX|5PY|5PZ|10  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|11  H  1S|2S|3S|4S|5PX|5PY|5PZ|12  H  1S|2S|3S|4S|5PX|5PY|5PZ|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14  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  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18  H  1S|2S|3S|4S|5PX|5PY|5PZ|19  H  1S|2S|3S|4S|5PX|5PY|5PZ|20  H  1S|2S|3S|4S|5PX|5PY|5PZ|21  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|22  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|23  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24  H  1S|2S|3S|4S|5PX|5PY|5PZ|25  H  1S|2S|3S|4S|5PX|5PY|5PZ|26  H  1S|2S|3S|4S|5PX|5PY|5PZ|27  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|28  H  1S|2S|3S|4S|5PX|5PY|5PZ|29  H  1S|2S|3S|4S|5PX|5PY|5PZ|30  H  1S|2S|3S|4S|5PX|5PY|5PZ|31  H  1S|2S|3S|4S|5PX|5PY|5PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="457">1.10447 0.88471 0.21704 0.22528 0.18946 0.76530 0.50345 0.51834 0.46588 0.41095 0.25848 0.22069 0.30385 -0.29817 0.00064 -0.09780 -0.01909 0.01087 0.01070 0.01381 0.02139 0.01655 1.10437 0.88478 0.21335 0.21646 0.20870 0.75597 0.50806 0.50652 0.50301 0.39151 0.25863 0.17292 0.28347 0.07440 -0.02282 0.06989 -0.04007 0.01304 0.01137 0.01177 0.01897 0.01875 1.10447 0.88470 0.21764 0.21979 0.19330 0.75588 0.51632 0.51002 0.47470 0.45817 0.26004 0.18309 0.26400 -0.12164 0.01315 -0.12254 -0.05639 0.00671 0.00677 0.01393 0.01330 0.01553 1.10445 0.88467 0.21814 0.22729 0.18900 0.75829 0.50330 0.51821 0.45908 0.46630 0.22771 0.24649 0.31214 -0.30721 -0.10656 0.00362 0.09060 0.00666 0.00917 0.01188 0.01662 0.01468 1.10446 0.88465 0.21556 0.23035 0.18887 0.76155 0.50087 0.52239 0.45867 0.45349 0.23804 0.23496 0.26801 0.28709 0.01392 0.04603 0.00471 0.01052 0.00857 0.00963 0.01298 0.01692 1.10439 0.88467 0.21546 0.23126 0.19377 0.75557 0.50072 0.52504 0.47012 0.47148 0.27699 0.14681 0.30165 -0.18189 0.09938 -0.11661 0.07515 0.00667 0.00924 0.01121 0.01644 0.01441 0.27247 0.48431 0.02259 -0.06764 0.00528 0.01191 0.00749 0.27115 0.48903 0.00274 -0.05108 0.00777 0.01179 0.00484 0.27049 0.49059 0.01121 -0.04959 0.01218 0.00431 0.00844 1.10426 0.88496 0.21495 0.20665 0.22237 0.74175 0.52493 0.51347 0.53630 0.38243 0.24758 0.18063 0.32504 0.69214 -0.02302 -0.10722 0.05346 0.01434 0.00706 0.01035 0.01167 0.01430 0.26604 0.46642 -0.01584 0.00898 0.00469 0.00458 0.01384 0.26555 0.46636 -0.02292 -0.00027 0.01147 0.00616 0.00549 1.10453 0.88460 0.20419 0.23248 0.19095 0.77466 0.47691 0.54230 0.46750 0.36816 0.04847 0.15321 0.23314 0.43560 0.16013 0.95977 0.13600 0.01397 0.01740 0.01671 0.02525 0.02464 1.10440 0.88468 0.21255 0.23352 0.19241 0.76195 0.50481 0.52334 0.47183 0.43311 0.32402 0.21100 0.31752 -0.55894 -0.30964 0.51440 -0.11686 0.01057 0.00941 0.01412 0.01630 0.02165 1.10449 0.88457 0.22595 0.20670 0.19923 0.76443 0.51694 0.47636 0.47504 0.45865 0.23798 0.09893 0.26344 -0.53476 0.08710 -0.07695 0.07212 0.01127 0.01023 0.01565 0.02294 0.01755 1.10451 0.88457 0.21588 0.23065 0.18484 0.76673 0.50344 0.52370 0.45157 0.46950 0.18663 0.19149 0.26693 -1.09777 0.06217 0.03977 0.06309 0.00672 0.00951 0.01207 0.01496 0.01685 1.10436 0.88467 0.21853 0.23010 0.19446 0.75326 0.50786 0.52402 0.47308 0.48621 0.20682 0.29900 0.27611 0.45179 0.00086 0.14817 0.02489 0.00873 0.00963 0.00847 0.01321 0.01499 0.26874 0.47811 -0.02145 -0.06375 0.01332 0.00448 0.00667 0.26888 0.48493 -0.01170 -0.07345 0.00754 0.00831 0.00880 0.26864 0.48025 -0.01853 -0.04944 0.00562 0.01415 0.00536 1.09525 0.89581 0.26704 0.26536 0.27372 0.85062 0.60959 0.60705 0.62385 0.66265 0.36907 0.32939 0.47107 -0.20965 -0.06639 -0.18723 -0.09611 0.00308 0.00578 0.00700 0.00856 0.00911 1.13283 0.85392 0.13623 0.18236 0.13367 0.66311 0.30019 0.37789 0.29373 0.38634 0.06628 0.09062 0.04327 0.07266 0.08438 0.00460 0.05048 0.02202 0.02078 0.02496 0.02641 0.02346 1.10419 0.88493 0.21134 0.21981 0.22140 0.71914 0.49940 0.51897 0.52511 0.55142 0.36370 0.35706 0.41018 0.20141 -0.00394 -0.01067 0.01342 0.00729 0.00129 0.00658 0.00647 0.00873 0.26455 0.47676 0.03119 0.02377 0.01200 0.00605 0.00612 0.26111 0.46974 0.01789 -0.00565 0.00547 0.00705 0.01239 0.27030 0.47258 0.05607 -0.00341 0.00779 0.01025 0.00553 1.10419 0.88494 0.21623 0.22411 0.21298 0.72239 0.51378 0.53137 0.50489 0.51564 0.34823 0.35554 0.37020 0.19308 0.01679 -0.05174 -0.00558 0.00473 0.00635 0.00822 0.00556 0.00529 0.26117 0.47938 0.02924 0.01393 0.00712 0.00981 0.00813 0.26770 0.47830 0.04773 0.01377 0.01191 0.00605 0.00614 0.26819 0.47458 0.04261 -0.00218 0.00506 0.00784 0.01103 0.26241 0.38988 -0.03280 -0.12173 0.01238 0.01286 0.01685</matrix>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C H H H C H H C C C C C H H H N B C H H H C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">0.273210 -0.163083 0.189051 0.145470 -0.472213 -0.011943 0.263583 0.263768 0.252374 -0.758398 0.251279 0.268163 -1.470579 0.223844 0.462126 0.892209 -0.839243 0.313888 0.306694 0.293943 0.205354 0.009818 -0.817244 0.179566 0.232004 0.180895 -0.687178 0.191232 0.168394 0.192871 0.460143</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="16">1 2 3 4 5 6 10 13 14 15 16 17 21 22 23 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C C C C C C C C C C C N B C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.273210 -0.163083 0.189051 0.409053 -0.208445 0.240431 -0.238955 -1.470579 0.223844 0.776014 1.198903 -0.545300 0.665497 0.009818 -0.224779 -0.134680</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">199.958 -38.838 262.624 46.322 34.047 159.407</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">199.403 -29.055 233.041 39.468 25.768 161.363</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">-24.7021 -19.0099 -0.0006 -0.0003 -0.0002 14.0790 44.1924 57.6125 101.1306</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">35.3674 56.8167 101.0473 121.6773 150.6759 160.4848 183.5584 225.5352 252.2316 270.0522 272.7051 343.3552 401.1852 411.7604 418.3524 476.2559 489.1101 535.1859 550.3948 564.5085 572.5763 649.4326 670.2652 686.1338 729.5822 776.0352 783.1020 800.9921 809.4565 824.8233 835.5249 866.3791 874.6991 915.8884 932.6418 940.8232 972.6874 1000.5479 1031.9803 1044.6158 1045.0381 1080.9466 1092.4530 1123.1715 1148.1387 1162.1243 1182.0133 1207.5494 1211.4833 1227.8396 1266.8742 1283.2059 1288.8731 1321.2244 1330.6930 1345.2389 1350.8071 1392.0140 1414.4645 1444.6578 1449.7789 1459.4207 1462.2693 1470.5675 1485.8816 1513.3883 1522.7352 1578.4909 1653.0573 1654.6345 1691.3971 1701.1028 3015.5112 3017.4051 3070.8496 3072.1513 3092.6580 3113.8766 3116.4801 3135.7645 3198.0382 3208.1220 3220.7972 3220.9324 3246.9388 3260.9915 3601.9750</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">2.4603 3.2406 3.6132 2.3307 2.7391 1.0976 1.6660 3.9893 2.2049 4.0757 2.8584 3.6807 2.1361 4.3403 3.0527 3.0239 3.0393 3.9045 3.6746 5.2033 3.5569 6.1630 3.5001 1.4408 4.0509 4.0833 1.3872 2.4385 1.5506 2.1564 1.5046 4.1697 1.3045 2.0578 1.9874 2.3957 1.4181 1.4418 1.3663 6.8460 1.3781 2.5661 2.5200 2.0690 1.7820 2.6619 1.1442 1.4129 1.3820 1.7049 2.1977 3.6926 2.3998 1.9790 1.3209 1.5467 3.3451 1.6298 3.3376 1.2372 1.0478 2.5710 1.0940 1.0629 1.0933 2.4046 2.4754 2.6292 5.8362 6.9444 4.3167 5.6875 1.0437 1.0456 1.0930 1.0615 1.0832 1.1023 1.1011 1.1034 1.0879 1.0919 1.0971 1.0943 1.0925 1.1004 1.0798</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0018 0.0062 0.0217 0.0203 0.0366 0.0167 0.0331 0.1196 0.0826 0.1751 0.1252 0.2557 0.2026 0.4336 0.3148 0.4041 0.4284 0.6589 0.6559 0.9770 0.6870 1.5315 0.9265 0.3996 1.2704 1.4489 0.5012 0.9218 0.5986 0.8644 0.6188 1.8440 0.5880 1.0170 1.0185 1.2494 0.7905 0.8504 0.8573 4.4015 0.8867 1.7666 1.7720 1.5378 1.3840 2.1181 0.9419 1.2139 1.1951 1.5144 2.0782 3.5824 2.3488 2.0354 1.3781 1.6492 3.5962 1.8607 3.9343 1.5213 1.2975 3.2264 1.3782 1.3543 1.4221 3.2449 3.3818 3.8597 9.3962 11.2018 7.2760 9.6970 5.5917 5.6092 6.0726 5.9028 6.1042 6.2971 6.3008 6.3924 6.5552 6.6214 6.7055 6.6889 6.7860 6.8945 8.2542</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.3501 1.5994 0.8113 2.0625 1.6455 0.6765 2.4665 2.2948 11.0077 0.4992 0.5225 5.7289 0.1400 7.1471 8.3000 3.0588 2.5099 1.5659 2.1383 0.9095 2.1108 4.8110 2.5784 1.3820 8.2298 3.5608 113.5095 68.5477 4.2602 6.8302 0.2638 4.6632 6.8160 39.5057 5.1045 0.6621 0.8753 7.2831 1.3975 1.9504 0.7905 18.3891 71.4230 24.7710 6.2178 67.6625 0.0137 70.4439 11.1474 33.9780 43.3298 72.5602 62.4139 16.0901 127.4833 137.9961 58.5535 98.3438 34.2830 26.5109 3.3759 6.3307 6.0554 2.4679 11.4186 11.8702 11.5698 85.2091 52.6530 14.0064 100.3490 198.8883 2.2339 1.0634 5.7783 0.1355 14.0964 0.0924 25.7264 19.6495 1.4858 4.4844 8.9921 1.8904 2.0509 3.6061 202.7368</array>
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                         units="nonsi:unknown">199.9582766|-38.8376675|262.6236966|46.3223954|34.0471672|159.4066466</array>
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                        y3="-1.13192409"
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                        y3="-0.56113583"
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
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                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
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                  <bond atomRefs2="a14 a16" order="S"/>
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                  <bond atomRefs2="a15 a17" order="S"/>
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               <property dictRef="cml:molmass">
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                        inline="InChI=1/C14H15BN/c1-15(2)12-7-3-5-10-9-11-6-4-8-16-14(11)13(10)12/h3-8,16H,9H2,1-2H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
