<?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-IRENE5980</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">me_dibenzofuran_ts1</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jan-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H20BNO)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H20BNO)]</scalar>
               </parameter>
               <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">FTS</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(ts,calcfc,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=toluene,pcm)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(regular,orbitals=20)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">optcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scfcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.80317"
                        y3="2.6292"
                        z3="-0.11968"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.42339"
                        y3="2.83763"
                        z3="-1.45198"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.67016"
                        y3="3.7829"
                        z3="0.61038"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.7031"
                        y3="4.13023"
                        z3="-1.42725"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.78886"
                        y3="4.51271"
                        z3="-0.0874"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.72383"
                        y3="4.76664"
                        z3="-2.18961"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.78675"
                        y3="5.15227"
                        z3="0.60784"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.17198"
                        y3="5.62369"
                        z3="-1.54507"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.59019"
                        y3="4.53985"
                        z3="-3.24071"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.20406"
                        y3="5.76685"
                        z3="-0.15018"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.9434"
                        y3="6.11068"
                        z3="-2.12984"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.0320"
                        y3="6.28793"
                        z3="0.31465"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.43243"
                        y3="1.71872"
                        z3="-2.28291"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.16244"
                        y3="1.78413"
                        z3="-3.33067"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.69593"
                        y3="0.48035"
                        z3="-1.69358"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.69352"
                        y3="-0.40618"
                        z3="-2.31882"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.8159"
                        y3="0.33127"
                        z3="-0.30346"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.82607"
                        y3="1.43277"
                        z3="0.56555"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.81933"
                        y3="-0.67381"
                        z3="0.10812"/>
                  <atom elementType="B"
                        id="a20"
                        x3="2.46885"
                        y3="1.5133"
                        z3="2.16153"/>
                  <atom elementType="N"
                        id="a21"
                        x3="0.76254"
                        y3="4.8030"
                        z3="2.02605"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.62225"
                        y3="2.10662"
                        z3="3.11888"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.05264"
                        y3="3.04419"
                        z3="2.75143"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.26178"
                        y3="2.2787"
                        z3="4.14062"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.44662"
                        y3="1.3838"
                        z3="3.19107"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.70065"
                        y3="0.21096"
                        z3="2.71438"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.39086"
                        y3="-0.64487"
                        z3="2.73421"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.34167"
                        y3="0.34696"
                        z3="3.7411"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.84491"
                        y3="-0.08586"
                        z3="2.09704"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.73825"
                        y3="5.56092"
                        z3="2.84135"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.44363"
                        y3="6.61128"
                        z3="2.90289"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.76594"
                        y3="5.12206"
                        z3="3.83928"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.72357"
                        y3="5.47158"
                        z3="2.38974"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-0.58291"
                        y3="4.83475"
                        z3="2.62127"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.52079"
                        y3="4.39692"
                        z3="3.6178"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.95649"
                        y3="5.85831"
                        z3="2.70076"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.25843"
                        y3="4.23805"
                        z3="2.00951"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.15532"
                        y3="3.55305"
                        z3="2.11018"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.43838"
                        y3="2.54937"
                        z3="2.20996"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
               </bondArray>
               <formula concise="C16H20BNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.98829999999992</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H20BNO/c1-17(2)13-9-5-7-11-12-8-6-10-14(18(3)4)16(12)19-15(11)13/h5-10,17-18H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,30,34,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.4/rA:39nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s20;s22;s22;s22;s20;s26;s26;s26;s21;s30;s30;s30;s21;s34;s34;s34;s21;s20;/rC:2.8032,2.6292,-.1197;2.4234,2.8376,-1.452;2.6702,3.7829,.6104;1.7031,4.1302,-1.4272;1.7889,4.5127,-.0874;.7238,4.7666,-2.1896;.7867,5.1523,.6078;-.172,5.6237,-1.5451;.5902,4.5399,-3.2407;-.2041,5.7668,-.1502;-.9434,6.1107,-2.1298;-1.032,6.2879,.3146;2.4324,1.7187,-2.2829;2.1624,1.7841,-3.3307;2.6959,.4803,-1.6936;2.6935,-.4062,-2.3188;2.8159,.3313,-.3035;2.8261,1.4328,.5655;2.8193,-.6738,.1081;2.4689,1.5133,2.1615;.7625,4.803,2.0261;3.6223,2.1066,3.1189;4.0526,3.0442,2.7514;3.2618,2.2787,4.1406;4.4466,1.3838,3.1911;1.7006,.211,2.7144;2.3909,-.6449,2.7342;1.3417,.347,3.7411;.8449,-.0859,2.097;1.7383,5.5609,2.8413;1.4436,6.6113,2.9029;1.7659,5.1221,3.8393;2.7236,5.4716,2.3897;-.5829,4.8347,2.6213;-.5208,4.3969,3.6178;-.9565,5.8583,2.7008;-1.2584,4.2381,2.0095;1.1553,3.553,2.1102;1.4384,2.5494,2.21;</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_dibenzofuran_ts1.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_dibenzofuran_ts1.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=(ts,calcfc,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,6=300,10=4,11=1,18=20,26=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=2,72=13,74=-58,140=1/1,2,3</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">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1,31=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1,30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,6=300,10=4,11=1,18=20,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</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">1/5=1,6=300,11=1,18=20,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/19=2,28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">me_dibenzofuran_ts1</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H39        and H38        Dist= 1.98D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H38        and N21        Dist= 2.48D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H39        and B20        Dist= 2.76D+00.</scalar>
                     <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="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 22 22 22 26 26 26 30 30 30 34 34 34 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 22 26 39 30 34 38 23 24 25 27 28 29 31 32 33 35 36 37 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.401 1.3718 1.3789 1.48 1.3937 1.3402 1.396 1.3947 1.3772 1.3973 1.0836 1.3907 1.4608 1.4026 1.0836 1.0831 1.084 1.3965 1.0848 1.4032 1.4031 1.0861 1.6375 1.6121 1.6099 1.4621 1.4803 1.4716 1.3129 1.0951 1.097 1.0988 1.0996 1.0961 1.0961 1.0926 1.0905 1.0876 1.0902 1.0925 1.0893 1.0476</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 22 22 26 7 7 7 30 30 34 20 20 20 23 23 24 20 20 20 27 27 28 21 21 21 31 31 32 21 21 21 35 35 36 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 22 26 39 26 39 39 30 34 38 34 38 38 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">110.7757 127.3117 117.8311 104.24 116.4725 135.5866 104.161 103.0284 136.9814 116.2795 113.0113 117.9388 124.545 118.5468 121.4219 119.7863 116.6466 113.0253 128.5385 122.4127 118.89 118.329 118.7297 121.5546 119.5646 121.7504 117.4863 120.5573 118.752 121.8967 118.9687 122.0589 118.2941 119.4578 111.9171 115.9789 129.8445 116.1566 113.5166 102.7613 115.7973 102.9316 103.0362 113.6642 113.7457 106.5523 111.6435 104.7722 105.5546 113.3917 112.069 109.4936 107.8993 106.8816 106.7696 109.6498 112.1822 113.4637 106.5723 106.8238 107.7857 110.2122 108.3424 109.0511 110.0087 110.283 108.901 107.9956 111.2411 109.1479 109.2218 109.1883 109.9998 150.0208</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.1785</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.1715</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 18 26 26 26 39 39 39 18 18 18 22 22 22 39 39 39 18 22 26 7 7 7 34 34 34 38 38 38 7 7 7 30 30 30 38 38 38 7 30 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 39 39 39 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 30 34 38 30 34 38 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 22 26 39 22 26 39 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 38 38 38 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 20 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">-14.3648 -176.1064 142.1193 -19.6223 21.8935 -137.0765 18.3305 -146.3139 173.3787 8.7342 1.304 -154.7733 157.6794 1.6021 -179.4508 5.7398 26.2663 -148.5432 -21.4044 135.9039 12.6202 -142.9382 174.6491 19.0906 147.6107 -26.689 -6.2468 179.4534 -172.4669 -6.3773 -18.0033 148.0863 -6.2728 -179.1853 168.1227 -4.7898 4.1744 179.686 -159.3945 16.1171 81.7614 -148.9875 -33.115 -114.183 15.0681 130.9406 7.4459 -168.157 -179.6036 4.7935 179.1083 6.2848 4.2337 -168.5897 -7.1795 167.7913 -179.988 -5.0171 -4.3358 157.6021 -179.2498 -17.312 -75.249 146.8086 36.2734 123.4121 -14.5302 -125.0655 48.5186 170.979 -70.7407 -174.4998 -52.0394 66.2408 -62.9051 59.5553 177.8356 70.2502 -171.5431 -49.0916 -67.8496 50.3571 172.8086 -179.3833 -61.1766 61.2749 -68.5645 52.4835 173.2465 68.9037 -170.6855 -52.2911 -61.4034 59.0074 177.4018 -175.1688 -54.758 63.6364 170.2834 -69.8717 51.6889 -59.4517 60.3932 -178.0462 53.8266 173.6715 -64.7679 72.7462 -48.5052 -166.1056</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 3 out of a maximum of 234</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="111">-0.04101 0.00173 0.00186 0.00208 0.00236 0.00327 0.00957 0.01102 0.01309 0.01520 0.01669 0.01754 0.01801 0.01908 0.01938 0.02107 0.02183 0.02204 0.02337 0.02395 0.02472 0.02727 0.02846 0.03028 0.03055 0.03128 0.03222 0.03385 0.03509 0.03754 0.03919 0.03975 0.04029 0.04253 0.04737 0.04800 0.04813 0.04877 0.04921 0.05576 0.07377 0.08449 0.09059 0.10387 0.10538 0.10786 0.10992 0.11155 0.11468 0.11618 0.11808 0.12053 0.12158 0.12290 0.12315 0.13022 0.13153 0.13298 0.13747 0.13893 0.14982 0.15781 0.16466 0.17713 0.17842 0.18199 0.18425 0.19059 0.19253 0.19485 0.20141 0.21309 0.21896 0.22399 0.23807 0.24467 0.26316 0.29219 0.32549 0.32585 0.32738 0.33028 0.33159 0.33513 0.33674 0.33768 0.33856 0.34008 0.34232 0.34430 0.34809 0.34893 0.35312 0.35434 0.35733 0.35869 0.36095 0.36178 0.36299 0.36487 0.36585 0.37572 0.37855 0.41201 0.42196 0.43565 0.46314 0.47219 0.47844 0.50330 0.51490</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">3.508919511e-08</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">-4.17727840e-08</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00013051 0.00000003</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="228">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
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                  </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>
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                        <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">-3.341780e-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>
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                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
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                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.401 1.37 1.3792 1.4792 1.3936 1.3406 1.3956 1.395 1.3777 1.3967 1.0835 1.3906 1.458 1.403 1.0836 1.0832 1.084 1.3964 1.0848 1.403 1.4029 1.086 1.6331 1.6089 1.6071 1.5022 1.4789 1.4701 1.3498 1.0947 1.0966 1.0989 1.0998 1.0958 1.0957 1.093 1.0907 1.0877 1.0904 1.0931 1.0895 1.048</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 22 22 26 7 7 7 30 30 34 20 20 20 23 23 24 20 20 20 27 27 28 21 21 21 31 31 32 21 21 21 35 35 36 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 22 26 39 26 39 39 30 34 38 34 38 38 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">110.8238 127.2953 118.016 104.2776 116.5199 135.7187 104.3103 103.0749 137.0158 116.3403 112.9895 118.0047 124.6494 118.4997 121.4201 119.845 116.5181 113.1721 128.5776 122.4211 118.8992 118.3266 118.8402 121.4639 119.5458 121.724 117.5292 120.5517 118.7744 121.8958 118.9669 122.0427 118.3268 119.4587 112.0235 116.2485 129.6271 116.5813 113.9333 102.564 116.2455 102.2276 102.1155 113.7455 113.8003 106.5175 111.67 104.4838 105.6828 113.4544 112.1442 109.1991 108.0175 106.884 106.804 109.3409 112.2536 113.5246 106.5963 106.8368 107.9245 110.3535 108.3706 109.1437 109.914 110.1985 108.8186 108.0428 111.3809 109.1945 109.1469 109.1162 109.9118 148.8087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.007</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 18 26 26 26 39 39 39 18 18 18 22 22 22 39 39 39 18 22 26 7 7 7 34 34 34 38 38 38 7 7 7 30 30 30 38 38 38 7 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 39 39 39 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 30 34 38 30 34 38 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 22 26 39 22 26 39 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 38 38 38 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">-13.9164 -176.2049 143.2163 -19.0721 21.2843 -138.2178 17.7214 -147.419 173.427 8.2866 1.1912 -155.3424 158.2435 1.7099 -179.4052 5.6453 25.5735 -149.376 -20.8564 136.8332 12.3282 -143.628 174.6931 18.7369 148.2553 -26.1639 -6.0976 179.4832 -172.5724 -6.2553 -17.7114 148.6056 -6.134 -179.1937 168.3756 -4.6841 4.1808 179.7064 -159.668 15.8576 81.455 -149.1296 -33.0929 -114.2539 15.1615 131.1983 7.2233 -168.39 -179.679 4.7077 179.1145 6.1045 4.1028 -168.9072 -7.0842 168.1241 179.9188 -4.8729 -4.075 158.5496 -179.2307 -16.606 -74.0021 146.2617 36.7393 123.9768 -15.7593 -125.2817 47.5453 170.2684 -71.5536 -173.6508 -50.9277 67.2503 -63.3904 59.3327 177.5107 70.8955 -171.0252 -48.2869 -68.9816 49.0978 171.836 -179.3074 -61.2281 61.5101 -67.3504 53.8066 174.4247 69.3732 -170.2293 -51.8653 -61.108 59.2895 177.6534 -174.8774 -54.4799 63.8841 170.1372 -69.9962 51.5759 -59.4099 60.4567 -177.9712 53.6125 173.4792 -64.9487 71.1393 -49.9395</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">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">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">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">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</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">34</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">35</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">36</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">37</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">38</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">39</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">39</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="2.803171"
                                 y3="2.629196"
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                        <formula concise="C16H20BNO"/>
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                        <formula convention="iupac:inchi"
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0.000000 3.885268 4.977987 4.257410 5.702088 5.134473 6.764434 5.448789 7.137742 7.445502 6.534642 8.078624 7.082069 5.270836 6.263445 4.526951 5.167180 3.219564 2.716039 2.971005 1.609927 4.737157 2.729414 3.682450 2.957503 3.023766 0.000000 4.362815 5.445464 4.918716 6.371211 5.909692 7.503829 6.379766 8.010945 8.113160 7.494226 8.967368 8.101479 5.546146 6.537200 4.578704 5.067713 3.218839 3.034645 2.660977 2.234216 5.729931 3.038904 4.046100 3.359119 2.924098 1.099646 0.000000 4.717009 5.860178 4.834456 6.415264 5.675462 7.422175 5.763358 7.620937 8.178674 6.848838 8.538734 7.257415 6.273764 7.262853 5.602460 6.254384 4.304883 3.669678 4.052653 2.264047 4.809685 2.946964 3.950170 2.752823 3.319378 1.096134 1.760207 0.000000 4.014994 4.861483 4.528689 5.561705 5.177805 6.475866 5.446020 6.848215 7.067791 6.356459 7.711141 6.879314 4.996067 5.890061 4.256257 4.797897 3.133879 2.928601 2.863540 2.280055 4.890066 3.683034 4.529346 3.950771 4.040934 1.096129 1.763080 1.771165 0.000000 4.300780 5.130147 3.001165 4.502108 3.111091 5.193313 2.461887 4.784726 6.273119 3.572702 5.675047 3.819297 6.442231 7.248303 6.877131 7.946454 6.196805 4.837792 6.892835 4.168831 1.480260 3.944449 3.420289 3.844766 4.990578 5.351603 6.240926 5.305870 5.765258 0.000000 5.180853 5.845109 3.841833 4.997299 3.669476 5.463921 2.797756 4.834244 6.539343 3.570598 5.592572 3.596147 7.197732 7.916779 7.764285 8.835905 7.183476 5.847330 7.923122 5.252624 2.121935 5.008492 4.421985 4.858896 6.035519 6.408252 7.319652 6.320973 6.771966 1.092630 0.000000 4.792028 5.800717 3.610638 5.359472 3.973746 6.128610 3.376670 5.744424 7.200525 4.495821 6.629346 4.648733 7.036196 7.918786 7.281683 8.327305 6.419997 5.045002 6.973043 4.041294 2.096759 3.613551 3.275656 3.226924 4.645511 5.038709 5.905007 4.794919 5.568314 1.090520 1.788427 0.000000 3.792445 4.667614 2.453689 4.172522 2.815910 5.046422 2.651109 4.887748 6.092729 3.887077 5.855055 4.367691 6.000193 6.829002 6.448772 7.531235 5.803848 4.432852 6.555977 3.973029 2.103548 3.558405 2.790959 3.681001 4.507878 5.368980 6.135168 5.477008 5.873689 1.087560 1.788991 1.772116 0.000000 4.882908 5.442217 3.966421 4.702406 3.614679 4.985657 2.455742 4.260243 5.985473 2.948430 4.932638 2.762948 6.546208 7.229717 6.951947 7.912447 6.355101 5.236469 6.945176 4.533942 1.471575 5.037233 4.971050 4.860399 6.126166 5.157791 6.235568 5.009828 5.150333 2.442039 2.709651 2.661427 3.375201 0.000000 5.304928 6.066488 4.427605 5.519895 4.367653 5.950781 3.367498 5.318069 6.949374 4.021773 6.012559 3.840317 7.121274 7.893517 7.341497 8.285226 6.560432 5.413305 7.013316 4.401579 2.084583 4.760165 4.847337 4.366693 5.825472 4.824235 5.888808 4.459394 4.926780 2.657262 3.045224 2.409150 3.631653 1.090243 0.000000 5.702372 6.147631 4.672210 5.205771 4.137806 5.284975 2.813836 4.324071 6.279458 2.949977 4.837202 2.425653 7.311488 7.918636 7.846837 8.818306 7.335148 6.200987 7.977920 5.559026 2.126965 5.934210 5.745707 5.716692 7.032438 6.241244 7.314174 6.061258 6.240404 2.714746 2.523567 3.041366 3.713374 1.092493 1.779449 0.000000 4.859882 5.243944 4.195059 4.538012 3.709241 4.673479 2.642583 3.966792 5.574342 2.848366 4.554140 2.669427 6.196314 6.800119 6.593194 7.478049 6.100241 5.161178 6.661069 4.619520 2.098516 5.440105 5.493921 5.367771 6.487713 5.046828 6.138844 4.989946 4.809148 3.379653 3.705598 3.643671 4.185991 1.089324 1.776497 1.787239 0.000000 2.922530 3.848229 2.144051 3.625824 2.480261 4.488568 2.224945 4.405699 5.470392 3.443554 5.378093 3.935467 4.928996 5.809154 5.126754 6.136581 4.354660 3.110125 4.964229 2.426636 1.312904 3.032385 3.010739 3.191205 4.087370 3.439771 4.420234 3.601896 3.652152 2.214938 3.172421 2.413381 2.493655 2.219330 2.407149 3.181625 2.511089 0.000000 2.701153 3.803046 2.365908 3.974726 3.042266 4.978260 3.125136 5.113211 5.864398 4.315090 6.098326 4.865365 4.675889 5.639895 4.593464 5.551620 3.624197 2.424163 4.088237 1.462073 2.359957 2.406548 2.715216 2.669365 3.372043 2.406535 3.374199 2.684097 2.703590 3.091604 4.120591 3.062795 3.197400 3.078595 3.038714 4.114040 3.188194 1.047591 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H20BNO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.090779"
                                 y3="0.603836"
                                 z3="-0.690524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.720283"
                                 y3="1.938889"
                                 z3="-0.482948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.014175"
                                 y3="-0.142165"
                                 z3="-1.098103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.758998"
                                 y3="1.905743"
                                 z3="-0.453078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.048212"
                                 y3="0.558715"
                                 z3="-0.678217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.785311"
                                 y3="2.674335"
                                 z3="0.095674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.079106"
                                 y3="-0.129578"
                                 z3="-0.078095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.958633"
                                 y3="2.031467"
                                 z3="0.498763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.654257"
                                 y3="3.731021"
                                 z3="0.296495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.091541"
                                 y3="0.63521"
                                 z3="0.491185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.754357"
                                 y3="2.621365"
                                 z3="0.938126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.937468"
                                 y3="0.176212"
                                 z3="0.987984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.707343"
                                 y3="2.787269"
                                 z3="0.015487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.516417"
                                 y3="3.838277"
                                 z3="0.199642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.928052"
                                 y3="2.213384"
                                 z3="0.377189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.705822"
                                 y3="2.852626"
                                 z3="0.7813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.124523"
                                 y3="0.823981"
                                 z3="0.372415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.162082"
                                 y3="-0.062519"
                                 z3="-0.133949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.016066"
                                 y3="0.428481"
                                 z3="0.850246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a20"
                                 x3="-1.933056"
                                 y3="-1.653309"
                                 z3="0.179401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="1.773394"
                                 y3="-1.541427"
                                 z3="0.138978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.956568"
                                 y3="-2.639374"
                                 z3="-1.095747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.328566"
                                 y3="-2.294253"
                                 z3="-1.923878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.641664"
                                 y3="-3.657481"
                                 z3="-0.835362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.982223"
                                 y3="-2.713979"
                                 z3="-1.482688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.725662"
                                 y3="-2.172248"
                                 z3="1.48107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.80545"
                                 y3="-2.190115"
                                 z3="1.273797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.443349"
                                 y3="-3.194782"
                                 z3="1.757174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.582194"
                                 y3="-1.535865"
                                 z3="2.36194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.979512"
                                 y3="-2.385095"
                                 z3="-1.059733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.044838"
                                 y3="-2.458382"
                                 z3="-1.29114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.572915"
                                 y3="-3.37623"
                                 z3="-0.85586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.440815"
                                 y3="-1.948858"
                                 z3="-1.897761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.429445"
                                 y3="-2.114217"
                                 z3="1.325165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.007599"
                                 y3="-3.104551"
                                 z3="1.498124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.508064"
                                 y3="-2.203681"
                                 z3="1.176438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.223494"
                                 y3="-1.481683"
                                 z3="2.187784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.484871"
                                 y3="-1.612259"
                                 z3="0.380657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.534799"
                                 y3="-1.700797"
                                 z3="0.603995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H20BNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.98829999999992</scalar>
                        </property>
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                  </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>
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                           <array dataType="xsd:double" dictRef="x:charge" size="39">-1.090897 0.836453 0.031509 0.723799 -0.704793 -0.059724 0.027117 -0.307759 0.231565 -0.578805 0.240722 0.206671 -0.304179 0.217163 -0.350354 0.218008 0.013931 0.365036 0.222193 -0.398902 0.010087 -0.662658 0.168706 0.134111 0.150432 -0.634919 0.130695 0.152121 0.174618 -0.302858 0.214830 0.220901 0.233341 -0.425125 0.195886 0.201054 0.236957 -0.192674 0.455739</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                     </module>
                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">8.4688</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3105 4.7556 -8.0662 -15.0180 3.4137 2.6951</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                              </property>
                           </atom>
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                              </property>
                           </atom>
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                                 z3="2.027376">
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                                 y3="0.180016"
                                 z3="2.71788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.421849"
                                 y3="-0.672389"
                                 z3="2.730248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.376368"
                                 y3="0.312906"
                                 z3="3.747477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.86909"
                                 y3="-0.118722"
                                 z3="2.105282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.729445"
                                 y3="5.56872"
                                 z3="2.840174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.448738"
                                 y3="6.623199"
                                 z3="2.9026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.753489"
                                 y3="5.13093"
                                 z3="3.838862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.714137"
                                 y3="5.468287"
                                 z3="2.389266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.599328"
                                 y3="4.874496"
                                 z3="2.61921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.545873"
                                 y3="4.440877"
                                 z3="3.618217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.96183"
                                 y3="5.903022"
                                 z3="2.69373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.282318"
                                 y3="4.283593"
                                 z3="2.00986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.136201"
                                 y3="3.533373"
                                 z3="2.123981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.416653"
                                 y3="2.529208"
                                 z3="2.23048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                        </bondArray>
                        <formula concise="C16H20BNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.98829999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H19BNO.H/c1-17(2)13-9-5-7-11-12-8-6-10-14(18(3)4)16(12)19-15(11)13;/h5-10,18H,1-4H3;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,30,34,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3;39/E:(1,2)(3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4;/rA:39nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHCHHHCHHHHH0/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s20;s22;s22;s22;s20;s26;s26;s26;s21;s30;s30;s30;s21;s34;s34;s34;s21;;/rC:2.7877,2.6203,-.1124;2.4105,2.8311,-1.445;2.6475,3.769,.621;1.6936,4.1248,-1.421;1.7749,4.5059,-.0809;.7239,4.7686,-2.1899;.7778,5.1595,.6094;-.1665,5.6345,-1.551;.5949,4.5422,-3.2416;-.2018,5.7825,-.1563;-.9308,6.1279,-2.1399;-1.0252,6.3152,.3037;2.429,1.7161,-2.2808;2.1622,1.7851,-3.3292;2.7006,.4768,-1.6976;2.7057,-.4067,-2.3271;2.8234,.3221,-.3085;2.8263,1.4197,.5652;2.8389,-.6846,.0985;2.4902,1.4806,2.1622;.7454,4.8217,2.0274;3.6304,2.0978,3.1149;4.0431,3.0419,2.7452;3.2702,2.2624,4.1375;4.4671,1.3887,3.1831;1.7271,.18,2.7179;2.4218,-.6724,2.7302;1.3764,.3129,3.7475;.8691,-.1187,2.1053;1.7294,5.5687,2.8402;1.4487,6.6232,2.9026;1.7535,5.1309,3.8389;2.7141,5.4683,2.3893;-.5993,4.8745,2.6192;-.5459,4.4409,3.6182;-.9618,5.903,2.6937;-1.2823,4.2836,2.0099;1.1362,3.5334,2.124;1.4167,2.5292,2.2305;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.400958 0.000000 1.370048 2.281311 0.000000 2.274411 1.479225 2.281736 0.000000 2.140627 2.251606 1.340626 1.395567 0.000000 3.631819 2.674520 3.549710 1.394965 2.370886 0.000000 3.317864 3.508247 2.330157 2.455964 1.377655 2.826910 0.000000 4.458953 3.809365 4.014533 2.399213 2.683983 1.396748 2.405070 0.000000 4.277109 3.074338 4.441930 2.167010 3.373938 1.083547 3.904431 2.152052 0.000000 4.351813 4.146750 3.574487 2.817798 2.354267 2.453647 1.390640 1.402953 3.419417 0.000000 5.499136 4.745033 5.098127 3.378819 3.767026 2.141990 3.378631 1.083642 2.460901 2.141334 0.000000 5.325690 5.196197 4.480232 3.894105 3.355848 3.415995 2.163251 2.154138 4.282216 1.083186 2.452541 0.000000 2.376610 1.393592 3.561276 2.661175 3.612524 3.497588 4.789228 4.756395 3.503343 5.288677 5.547200 6.305725 0.000000 3.381797 2.169282 4.446955 3.055304 4.254865 3.502529 5.367989 4.837642 3.172569 5.624466 5.462619 6.624059 1.083985 0.000000 2.667416 2.385564 4.027089 3.794559 4.438977 4.750716 5.563036 5.902908 4.831692 6.241008 6.731820 7.209248 1.396397 2.159582 0.000000 3.751546 3.368755 5.111831 4.730713 5.481341 5.543432 6.581941 6.734096 5.457356 7.174366 7.480587 8.125463 2.141265 2.470562 1.084787 0.000000 2.306819 2.785200 3.574355 4.120008 4.319188 5.264821 5.331743 6.221327 5.601589 6.244246 7.152224 7.148620 2.447201 3.420819 1.403029 2.149294 0.000000 1.379162 2.491232 2.356735 3.541969 3.323789 4.819271 4.264302 5.585662 5.405609 5.359426 6.602996 6.234361 2.888910 3.967512 2.454657 3.422819 1.402933 0.000000 3.312075 3.863532 4.488285 5.172191 5.301549 6.280743 6.218003 7.189260 6.596323 7.150859 8.101319 7.998161 3.404856 4.278657 2.143371 2.445078 1.086049 2.155546 0.000000 2.561501 3.852617 2.763494 4.523905 3.833524 5.733326 4.344879 6.172576 6.493561 5.579271 7.197760 6.259760 4.449701 5.509611 3.993749 4.874611 2.749125 1.633088 3.011447 0.000000 3.687256 4.335067 2.589277 3.643635 2.367408 4.217616 1.458040 3.781084 5.278525 2.566805 4.677740 2.887255 5.571341 6.318297 6.047870 7.080954 5.479137 4.247526 6.198666 3.771673 0.000000 3.376198 4.776946 3.158900 5.332401 4.410853 6.612231 4.877456 6.978231 7.456174 6.242092 8.041070 6.882151 5.541024 6.616632 5.162575 6.061543 3.940061 2.758110 4.179342 1.608946 4.114153 0.000000 3.149552 4.501999 2.643574 4.904074 3.908348 6.193001 4.439411 6.549775 7.069833 5.826536 7.624069 6.508668 5.442786 6.481944 5.302875 6.277676 4.267340 2.977314 4.726756 2.277980 3.815519 1.094714 0.000000 4.292189 5.676962 3.876042 6.070554 5.006501 7.266410 5.201309 7.452619 8.173515 6.548504 8.485051 7.040871 6.496261 7.563564 6.128738 7.016656 4.871517 3.697080 5.018427 2.263078 4.168686 1.096649 1.773046 0.000000 3.898418 5.265933 3.942224 6.031281 5.255396 7.369124 5.869794 7.868231 8.137266 7.228813 8.940415 7.920012 5.840852 6.919521 5.270024 6.057042 4.003853 3.089747 4.057636 2.226896 5.193553 1.098873 1.762010 1.762649 0.000000 3.884635 4.982525 4.257355 5.717769 5.152592 6.793181 5.490215 7.180562 7.471652 6.585523 8.126431 7.144446 5.276311 6.271579 4.531250 5.172353 3.221993 2.716419 2.974041 1.607051 4.794365 2.730966 3.681746 2.955147 3.030724 0.000000 4.365356 5.450504 4.921983 6.385636 5.927588 7.529592 6.419678 8.050198 8.135864 7.541955 9.011198 8.160633 5.551216 6.543974 4.583020 5.072227 3.222490 3.037719 2.664607 2.227718 5.787039 3.046703 4.052747 3.363477 2.938764 1.099754 0.000000 4.713229 5.862874 4.830672 6.429962 5.691837 7.451900 5.804800 7.666398 8.206372 6.902631 8.590550 7.324890 6.278340 7.270769 5.606179 6.259776 4.306404 3.667946 4.055749 2.262105 4.866855 2.943922 3.945070 2.745757 3.320952 1.095776 1.760281 0.000000 4.012656 4.866472 4.525538 5.578723 5.194947 6.508089 5.486893 6.894971 7.098470 6.409827 7.764073 6.944691 5.003802 5.901708 4.262743 4.806411 3.136896 2.927297 2.868384 2.277935 4.942600 3.682007 4.524771 3.945255 4.047214 1.095745 1.763006 1.772128 0.000000 4.304718 5.130426 3.001087 4.499290 3.108765 5.191571 2.459577 4.783399 6.271271 3.571273 5.673624 3.818228 6.446421 7.250084 6.889279 7.959808 6.215928 4.857202 6.917526 4.213190 1.478881 3.966955 3.427369 3.871575 5.008513 5.390093 6.280362 5.345226 5.798904 0.000000 5.187101 5.848648 3.845665 4.999525 3.672959 5.467900 2.802026 4.839476 6.542994 3.575980 5.597646 3.601316 7.204720 7.921549 7.778638 8.851453 7.204478 5.868293 7.949844 5.298958 2.122760 5.028358 4.425064 4.884640 6.048925 6.451837 7.362218 6.367013 6.813605 1.092986 0.000000 4.794281 5.800031 3.606759 5.355544 3.969362 6.126717 3.373774 5.743698 7.198734 4.495407 6.629037 4.649816 7.040429 7.920999 7.294539 8.342073 6.439727 5.063634 6.999230 4.083952 2.096050 3.639655 3.286714 3.258574 4.668863 5.076303 5.945942 4.833624 5.598777 1.090695 1.787828 0.000000 3.791388 4.663543 2.453298 4.167056 2.812498 5.041707 2.648159 4.883749 6.087307 3.883431 5.850917 4.364553 5.997466 6.824289 6.451165 7.533846 5.811451 4.441893 6.566706 4.000410 2.103595 3.567428 2.789296 3.693726 4.510684 5.389628 6.157077 5.496573 5.890629 1.087669 1.788455 1.771436 0.000000 4.900492 5.454593 3.969517 4.705618 3.614352 4.988915 2.452982 4.260899 5.990470 2.947169 4.932498 2.760148 6.569350 7.249371 6.990292 7.954828 6.403960 5.280987 7.005674 4.612187 1.470113 5.083974 4.992647 4.909366 6.175588 5.240231 6.317259 5.097495 5.229971 2.440073 2.707923 2.662528 3.374094 0.000000 5.323953 6.080137 4.430865 5.523480 4.367367 5.954280 3.364766 5.318747 6.954763 4.020585 6.012448 3.837792 7.146523 7.915353 7.383187 8.331719 6.613271 5.460699 7.079271 4.483374 2.084008 4.815080 4.876278 4.424714 5.885191 4.912416 5.978407 4.555421 5.008097 2.656022 3.041892 2.410792 3.632293 1.090366 0.000000 5.719207 6.159428 4.677363 5.210022 4.140080 5.289426 2.814885 4.326885 6.285179 2.952064 4.838911 2.426126 7.333071 7.936739 7.882966 8.858390 7.381587 6.243394 8.036054 5.635290 2.127849 5.978813 5.765248 5.766205 7.077596 6.323258 7.395042 6.150361 6.321388 2.715910 2.524503 3.046376 3.714084 1.093081 1.779203 0.000000 4.882147 5.261460 4.199704 4.544465 3.710446 4.679510 2.640580 3.968564 5.582895 2.847177 4.554686 2.665393 6.227016 6.827309 6.640834 7.530703 6.158326 5.212393 6.732103 4.702292 2.097939 5.489449 5.517495 5.416446 6.543179 5.137808 6.229090 5.084710 4.900820 3.378120 3.705321 3.644084 4.185582 1.089472 1.775923 1.786881 0.000000 2.926163 3.854211 2.144437 3.636941 2.493078 4.506098 2.250967 4.429118 5.486354 3.471070 5.402233 3.965264 4.937204 5.817726 5.137554 6.148081 4.367585 3.123050 4.979299 2.459373 1.349783 3.043694 3.012907 3.197480 4.100796 3.456422 4.439469 3.614530 3.661898 2.237746 3.201710 2.423643 2.510806 2.248538 2.426042 3.215833 2.534775 0.000000 2.716075 3.819478 2.375419 3.994487 3.062417 5.003409 3.155106 5.142833 5.888200 4.347395 6.128676 4.899841 4.694444 5.658559 4.614183 5.572439 3.646459 2.447638 4.110590 1.502213 2.397389 2.422635 2.725089 2.672782 3.393187 2.419220 3.392699 2.686056 2.706850 3.115799 4.148920 3.077224 3.216654 3.116996 3.071124 4.153842 3.226606 1.048019 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H20BNO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.090641"
                                 y3="0.598375"
                                 z3="-0.676124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.717579"
                                 y3="1.933439"
                                 z3="-0.473362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.016047"
                                 y3="-0.152542"
                                 z3="-1.074124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.761009"
                                 y3="1.899062"
                                 z3="-0.446886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.049445"
                                 y3="0.551318"
                                 z3="-0.665975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.790323"
                                 y3="2.673135"
                                 z3="0.08907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.089502"
                                 y3="-0.133039"
                                 z3="-0.07617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.96817"
                                 y3="2.034603"
                                 z3="0.48386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.658733"
                                 y3="3.730761"
                                 z3="0.284483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.10506"
                                 y3="0.638355"
                                 z3="0.478334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.766884"
                                 y3="2.627864"
                                 z3="0.913253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.958491"
                                 y3="0.183391"
                                 z3="0.966139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.70456"
                                 y3="2.78821"
                                 z3="0.013806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.510629"
                                 y3="3.839647"
                                 z3="0.192391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.930641"
                                 y3="2.222209"
                                 z3="0.369187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.708401"
                                 y3="2.866901"
                                 z3="0.764436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.135104"
                                 y3="0.834161"
                                 z3="0.365985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.173798"
                                 y3="-0.058657"
                                 z3="-0.130993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.034313"
                                 y3="0.444645"
                                 z3="0.834176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a20"
                                 x3="-1.974074"
                                 y3="-1.650409"
                                 z3="0.174647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="1.795979"
                                 y3="-1.544116"
                                 z3="0.14425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.97149"
                                 y3="-2.633321"
                                 z3="-1.099159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.328871"
                                 y3="-2.287421"
                                 z3="-1.915119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.664619"
                                 y3="-3.652318"
                                 z3="-0.83437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.990846"
                                 y3="-2.703486"
                                 z3="-1.503526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.768296"
                                 y3="-2.169907"
                                 z3="1.471545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.847159"
                                 y3="-2.179308"
                                 z3="1.258411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.493939"
                                 y3="-3.19547"
                                 z3="1.742973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.624763"
                                 y3="-1.537442"
                                 z3="2.354745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.987559"
                                 y3="-2.386765"
                                 z3="-1.055887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.049908"
                                 y3="-2.462829"
                                 z3="-1.301342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.582349"
                                 y3="-3.377883"
                                 z3="-0.848266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.439964"
                                 y3="-1.951229"
                                 z3="-1.888636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.469453"
                                 y3="-2.113484"
                                 z3="1.320466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.054118"
                                 y3="-3.105503"
                                 z3="1.500172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.547195"
                                 y3="-2.199772"
                                 z3="1.159679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.27285"
                                 y3="-1.48216"
                                 z3="2.186333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.474267"
                                 y3="-1.624832"
                                 z3="0.405932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.544788"
                                 y3="-1.718519"
                                 z3="0.631972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H20BNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.98829999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H19BNO.H/c1-17(2)13-9-5-7-11-12-8-6-10-14(18(3)4)16(12)19-15(11)13;/h5-10,18H,1-4H3;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,30,34,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3;39/E:(1,2)(3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4;/rA:39nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHCHHHCHHHHH0/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s20;s22;s22;s22;s20;s26;s26;s26;s21;s30;s30;s30;s21;s34;s34;s34;s21;;/rC:-1.0906,.5984,-.6761;-.7176,1.9334,-.4734;-.016,-.1525,-1.0741;.761,1.8991,-.4469;1.0494,.5513,-.666;1.7903,2.6731,.0891;2.0895,-.133,-.0762;2.9682,2.0346,.4839;1.6587,3.7308,.2845;3.1051,.6384,.4783;3.7669,2.6279,.9133;3.9585,.1834,.9661;-1.7046,2.7882,.0138;-1.5106,3.8396,.1924;-2.9306,2.2222,.3692;-3.7084,2.8669,.7644;-3.1351,.8342,.366;-2.1738,-.0587,-.131;-4.0343,.4446,.8342;-1.9741,-1.6504,.1746;1.796,-1.5441,.1442;-1.9715,-2.6333,-1.0992;-1.3289,-2.2874,-1.9151;-1.6646,-3.6523,-.8344;-2.9908,-2.7035,-1.5035;-2.7683,-2.1699,1.4715;-3.8472,-2.1793,1.2584;-2.4939,-3.1955,1.743;-2.6248,-1.5374,2.3547;1.9876,-2.3868,-1.0559;3.0499,-2.4628,-1.3013;1.5823,-3.3779,-.8483;1.44,-1.9512,-1.8886;2.4695,-2.1135,1.3205;2.0541,-3.1055,1.5002;3.5472,-2.1998,1.1597;2.2729,-1.4822,2.1863;.4743,-1.6248,.4059;-.5448,-1.7185,.632;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5016679 0.3856649 0.2514268</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <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=111111111111111111111111111111111111111</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 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   120 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  0 Test12= 3.30D-14 1.00D-09 XBig12= 1.80D-01 8.73D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    57 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  1 Test12= 3.30D-14 1.00D-09 XBig12= 1.74D-02 3.79D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  2 Test12= 3.30D-14 1.00D-09 XBig12= 7.02D-04 3.76D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  3 Test12= 3.30D-14 1.00D-09 XBig12= 9.10D-06 2.61D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  4 Test12= 3.30D-14 1.00D-09 XBig12= 8.43D-08 2.25D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  5 Test12= 3.30D-14 1.00D-09 XBig12= 7.10D-10 1.89D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  6 Test12= 3.30D-14 1.00D-09 XBig12= 4.87D-12 1.36D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">51 vectors produced by pass  7 Test12= 3.30D-14 1.00D-09 XBig12= 3.08D-14 1.04D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 3.30D-14 1.00D-09 XBig12= 1.36D-16 1.08D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.77D-16</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   850 with   120 vectors.</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.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">294.082 0.712 262.104 1.758 9.270 183.735</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">6 6 8 6 6 6 6 6 1 6 1 1 6 1 6 1 6 6 1 5 7 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007294 0.000091961 0.000000173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012080 -0.000028673 -0.000015406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000053315 -0.000028540 0.000042634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023837 0.000031849 -0.000003973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033098 0.000019526 0.000061685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007716 0.000002920 -0.000008199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009863 -0.000007879 -0.000031396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038802 -0.000034779 0.000002018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005082 -0.000024346 0.000005380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020636 -0.000006676 -0.000022862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006699 0.000001094 -0.000000123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013230 0.000046143 0.000052076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013578 -0.000017489 0.000003128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011477 0.000010944 -0.000010060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016880 0.000027093 -0.000032208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004883 -0.000002332 0.000000403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024751 -0.000028743 0.000002105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000032606 0.000001100 -0.000019973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000318 -0.000004037 0.000014013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025525 -0.000016982 0.000003222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000039150 -0.000004684 0.000023686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001552 -0.000011684 0.000023432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023698 -0.000005051 0.000013357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001284 0.000007414 0.000013143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006533 0.000026574 -0.000006686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003311 -0.000028475 -0.000027910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001354 0.000012995 0.000010437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028623 0.000009060 0.000011543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000201 -0.000011959 0.000002740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007122 0.000020153 0.000001428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003512 -0.000076701 0.000009983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000036995 -0.000006872 0.000011566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000018236 -0.000003573 0.000010390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029714 -0.000019322 -0.000001615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027302 -0.000011429 -0.000022958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010358 0.000036511 -0.000027553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004561 -0.000009579 0.000004909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001694829 0.006302690 -0.000724429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001729007 -0.006258220 0.000631898</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.006302690</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000856030</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-776.428658445</scalar>
               </module>
            </module>
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                     </list>
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                  </module>
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                     <module cmlx:templateRef="l601.state">
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                     </module>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C O C C C C C H C H H C H C H C C H B N C H H H C H H H C H H H C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-1.121484 0.844224 0.035421 0.731943 -0.720517 -0.065091 0.015193 -0.303337 0.229847 -0.584770 0.240418 0.205861 -0.293898 0.217026 -0.345938 0.218729 0.006269 0.406375 0.223114 -0.376771 0.020360 -0.663463 0.171049 0.135079 0.150184 -0.632566 0.131418 0.153643 0.178019 -0.313119 0.211752 0.218639 0.231161 -0.422352 0.192462 0.198018 0.234523 -0.152809 0.395386</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">64 65 66 67 68 69 70 71 72 73</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">-0.353743 -0.349063 -0.310186 -0.302730 -0.294509 0.006865 0.033959 0.040703 0.045718 0.047883</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.386913 1.246933 1.400552 1.395511 1.238910 1.260158 0.152642 1.269457 0.280410 0.146444</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.730717469697D+02</scalar>
                  </module>
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.8832 0.0045 1.6279</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0495</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.2139 -107.0159 -119.9706</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.3645 3.3107 2.6846</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.5195 4.7176 -8.2371 -14.3645 3.3107 2.6846</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">72.5506 25.5585 -3.4034 51.5003 1.5869 22.4979 26.1556 -6.4063 11.6021 -4.1903</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3247.7559 -2446.2524 -610.0590 -125.5382 52.6597 -131.9181 30.3796 20.3967 5.9514 -968.0374 -689.2666 -565.9137 50.4248 10.2614 -49.5548</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE5980</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">me_dibenzofuran_ts1</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H20BNO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/GenECP</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
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                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
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                        x3="2.787685"
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                        id="a5"
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                        id="a6"
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                        id="a10"
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                        id="a19"
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                        y3="4.821714"
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                        id="a22"
                        x3="3.630431"
                        y3="2.097768"
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                        x3="4.043117"
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                        z3="2.745201">
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                        id="a24"
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                        id="a25"
                        x3="4.467141"
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                        id="a26"
                        x3="1.727074"
                        y3="0.180016"
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                        id="a30"
                        x3="1.729445"
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                        id="a31"
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                        id="a32"
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                        id="a33"
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                        id="a34"
                        x3="-0.599328"
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                        id="a35"
                        x3="-0.545873"
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                        z3="3.618217">
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                  </atom>
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                        id="a36"
                        x3="-0.96183"
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                        z3="2.69373">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a37"
                        x3="-1.282318"
                        y3="4.283593"
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="1.136201"
                        y3="3.533373"
                        z3="2.123981">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a39"
                        x3="1.416653"
                        y3="2.529208"
                        z3="2.23048">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
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                  <bond atomRefs2="a30 a31" order="S"/>
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                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
               </bondArray>
               <formula concise="C16H20BNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.98829999999992</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H19BNO.H/c1-17(2)13-9-5-7-11-12-8-6-10-14(18(3)4)16(12)19-15(11)13;/h5-10,18H,1-4H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,30,34,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3;39/E:(1,2)(3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4;/rA:39nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHCHHHCHHHHH0/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s20;s22;s22;s22;s20;s26;s26;s26;s21;s30;s30;s30;s21;s34;s34;s34;s21;;/rC:2.7877,2.6203,-.1124;2.4105,2.8311,-1.445;2.6475,3.769,.621;1.6936,4.1248,-1.421;1.7749,4.5059,-.0809;.7239,4.7686,-2.1899;.7778,5.1595,.6094;-.1665,5.6345,-1.551;.5949,4.5422,-3.2416;-.2018,5.7825,-.1563;-.9308,6.1279,-2.1399;-1.0252,6.3152,.3037;2.429,1.7161,-2.2808;2.1622,1.7851,-3.3292;2.7006,.4768,-1.6976;2.7057,-.4067,-2.3271;2.8234,.3221,-.3085;2.8263,1.4197,.5652;2.8389,-.6846,.0985;2.4902,1.4806,2.1622;.7454,4.8217,2.0274;3.6304,2.0978,3.1149;4.0431,3.0419,2.7452;3.2702,2.2624,4.1375;4.4671,1.3887,3.1831;1.7271,.18,2.7179;2.4218,-.6724,2.7302;1.3764,.3129,3.7475;.8691,-.1187,2.1053;1.7294,5.5687,2.8402;1.4487,6.6232,2.9026;1.7535,5.1309,3.8389;2.7141,5.4683,2.3893;-.5993,4.8745,2.6192;-.5459,4.4409,3.6182;-.9618,5.903,2.6937;-1.2823,4.2836,2.0099;1.1362,3.5334,2.124;1.4167,2.5292,2.2305;</scalar>
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            <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_dibenzofuran_ts1</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>
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                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
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               </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="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 22 22 22 26 26 26 30 30 30 34 34 34 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 22 26 39 30 34 38 23 24 25 27 28 29 31 32 33 35 36 37 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.401 1.37 1.3792 1.4792 1.3936 1.3406 1.3956 1.395 1.3777 1.3967 1.0835 1.3906 1.458 1.403 1.0836 1.0832 1.084 1.3964 1.0848 1.403 1.4029 1.086 1.6331 1.6089 1.6071 1.5022 1.4789 1.4701 1.3498 1.0947 1.0966 1.0989 1.0998 1.0958 1.0957 1.093 1.0907 1.0877 1.0904 1.0931 1.0895 1.048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 22 22 26 7 7 7 30 30 34 20 20 20 23 23 24 20 20 20 27 27 28 21 21 21 31 31 32 21 21 21 35 35 36 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 22 26 39 26 39 39 30 34 38 34 38 38 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">110.8238 127.2953 118.016 104.2776 116.5199 135.7187 104.3103 103.0749 137.0158 116.3403 112.9895 118.0047 124.6494 118.4997 121.4201 119.845 116.5181 113.1721 128.5776 122.4211 118.8992 118.3266 118.8402 121.4639 119.5458 121.724 117.5292 120.5517 118.7744 121.8958 118.9669 122.0427 118.3268 119.4587 112.0235 116.2485 129.6271 116.5813 113.9333 102.564 116.2455 102.2276 102.1155 113.7455 113.8003 106.5175 111.67 104.4838 105.6828 113.4544 112.1442 109.1991 108.0175 106.884 106.804 109.3409 112.2536 113.5246 106.5963 106.8368 107.9245 110.3535 108.3706 109.1437 109.914 110.1985 108.8186 108.0428 111.3809 109.1945 109.1469 109.1162 109.9118 148.8087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.007</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.7641</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 18 26 26 26 39 39 39 18 18 18 22 22 22 39 39 39 18 22 26 7 7 7 34 34 34 38 38 38 7 7 7 30 30 30 38 38 38 7 30 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 39 39 39 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 30 34 38 30 34 38 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 22 26 39 22 26 39 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 38 38 38 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 20 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">-13.9164 -176.2049 143.2163 -19.0721 21.2843 -138.2178 17.7214 -147.419 173.427 8.2866 1.1912 -155.3424 158.2435 1.7099 -179.4052 5.6453 25.5735 -149.376 -20.8564 136.8332 12.3282 -143.628 174.6931 18.7369 148.2553 -26.1639 -6.0976 179.4832 -172.5724 -6.2553 -17.7114 148.6056 -6.134 -179.1937 168.3756 -4.6841 4.1808 179.7064 -159.668 15.8576 81.455 -149.1296 -33.0929 -114.2539 15.1615 131.1983 7.2233 -168.39 -179.679 4.7077 179.1145 6.1045 4.1028 -168.9072 -7.0842 168.1241 179.9188 -4.8729 -4.075 158.5496 -179.2307 -16.606 -74.0021 146.2617 36.7393 123.9768 -15.7593 -125.2817 47.5453 170.2684 -71.5536 -173.6508 -50.9277 67.2503 -63.3904 59.3327 177.5107 70.8955 -171.0252 -48.2869 -68.9816 49.0978 171.836 -179.3074 -61.2281 61.5101 -67.3504 53.8066 174.4247 69.3732 -170.2293 -51.8653 -61.108 59.2895 177.6534 -174.8774 -54.4799 63.8841 170.1372 -69.9962 51.5759 -59.4099 60.4567 -177.9712 53.6125 173.4792 -64.9487 71.1393 -49.9395 -167.5257</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">saddle point</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="111">-0.04239 0.00151 0.00177 0.00200 0.00222 0.00326 0.00923 0.01080 0.01278 0.01513 0.01669 0.01756 0.01796 0.01888 0.01940 0.01982 0.02130 0.02181 0.02325 0.02373 0.02467 0.02640 0.02824 0.02975 0.03035 0.03056 0.03208 0.03309 0.03471 0.03650 0.03856 0.03990 0.04033 0.04217 0.04739 0.04798 0.04815 0.04875 0.04928 0.05226 0.07298 0.08174 0.09092 0.10408 0.10543 0.10792 0.10964 0.11075 0.11376 0.11547 0.11717 0.11865 0.12133 0.12186 0.12285 0.12989 0.13163 0.13199 0.13684 0.13868 0.14891 0.15854 0.16537 0.17663 0.17747 0.18056 0.18337 0.19072 0.19251 0.19487 0.20282 0.21369 0.22073 0.22468 0.24011 0.24512 0.26318 0.29378 0.32578 0.32705 0.32766 0.33119 0.33253 0.33465 0.33733 0.33753 0.33880 0.34172 0.34213 0.34409 0.34770 0.34878 0.35326 0.35460 0.35725 0.35819 0.36097 0.36198 0.36323 0.36506 0.36601 0.37553 0.37868 0.41256 0.42302 0.43612 0.46325 0.47247 0.47845 0.50348 0.51499</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R29       R42       R26       D73       D82</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.69291   0.58132  -0.30904  -0.06574   0.06256</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D67       D80       D74       A43       A74</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 82.86 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">0.00015034 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000003 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="228">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="228">2.64743 2.58902 2.60624 2.79533 2.63351 2.53342 2.63724 2.63610 2.60339 2.63947 2.04761 2.62793 2.75530 2.65120 2.04779 2.04692 2.04843 2.63881 2.04995 2.65134 2.65116 2.05233 3.08609 3.04047 3.03689 2.83877 2.79468 2.77811 2.55072 2.06871 2.07237 2.07657 2.07823 2.07072 2.07066 2.06544 2.06112 2.05540 2.06049 2.06562 2.05880 1.98047 1.93424 2.22172 2.05977 1.81999 2.03366 2.36874 1.82056 1.79900 2.39138 2.03052 1.97204 2.05957 2.17554 2.06821 2.11918 2.09169 2.03363 1.97523 2.24410 2.13665 2.07518 2.06519 2.07415 2.11994 2.08647 2.12448 2.05127 2.10402 2.07300 2.12748 2.07636 2.13005 2.06519 2.08495 1.95518 2.02892 2.26242 2.03473 1.98851 1.79008 2.02887 1.78421 1.78225 1.98523 1.98619 1.85908 1.94901 1.82359 1.84451 1.98015 1.95729 1.90588 1.88526 1.86548 1.86408 1.90836 1.95920 1.98138 1.86046 1.86465 1.88364 1.92603 1.89142 1.90492 1.91836 1.92333 1.89924 1.88570 1.94396 1.90580 1.90497 1.90444 1.91832 2.59720 3.17662 3.15493 -0.24289 -3.07535 2.49960 -0.33287 0.37148 -2.41236 0.30930 -2.57295 3.02687 0.14463 0.02079 -2.71124 2.76187 0.02984 -3.13121 0.09853 0.44634 -2.60710 -0.36401 2.38819 0.21517 -2.50678 3.04897 0.32702 2.58754 -0.45665 -0.10642 3.13257 -3.01196 -0.10918 -0.30912 2.59366 -0.10706 -3.12752 2.93871 -0.08175 0.07297 3.13647 -2.78673 0.27677 1.42166 -2.60280 -0.57758 -1.99411 0.26462 2.28984 0.12607 -2.93896 -3.13599 0.08217 3.12614 0.10654 0.07161 -2.94799 -0.12364 2.93432 3.14018 -0.08505 -0.07112 2.76721 -3.12817 -0.28983 -1.29158 2.55275 0.64122 2.16380 -0.27505 -2.18658 0.82982 2.97174 -1.24885 -3.03078 -0.88886 1.17374 -1.10637 1.03555 3.09815 1.23736 -2.98495 -0.84277 -1.20396 0.85692 2.99910 -3.12951 -1.06863 1.07355 -1.17549 0.93910 3.04428 1.21079 -2.97106 -0.90522 -1.06654 1.03480 3.10064 -3.05219 -0.95085 1.11499 2.96945 -1.22166 0.90017 -1.03690 1.05517 -3.10618 0.93572 3.02778 -1.13357 1.24161 -0.87161 -2.92388</array>
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                  </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">0.000050 0.000004 0.000507 0.000150</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">-8.144134e-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>
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                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
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                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.401 1.37 1.3792 1.4792 1.3936 1.3406 1.3956 1.395 1.3777 1.3967 1.0835 1.3906 1.458 1.403 1.0836 1.0832 1.084 1.3964 1.0848 1.403 1.4029 1.086 1.6331 1.6089 1.6071 1.5022 1.4789 1.4701 1.3498 1.0947 1.0966 1.0989 1.0998 1.0958 1.0957 1.093 1.0907 1.0877 1.0904 1.0931 1.0895 1.048</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 22 22 26 7 7 7 30 30 34 20 20 20 23 23 24 20 20 20 27 27 28 21 21 21 31 31 32 21 21 21 35 35 36 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 22 26 39 26 39 39 30 34 38 34 38 38 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">110.8238 127.2953 118.016 104.2776 116.5199 135.7187 104.3103 103.0749 137.0158 116.3403 112.9895 118.0047 124.6494 118.4997 121.4201 119.845 116.5181 113.1721 128.5776 122.4211 118.8992 118.3266 118.8402 121.4639 119.5458 121.724 117.5292 120.5517 118.7744 121.8958 118.9669 122.0427 118.3268 119.4587 112.0235 116.2485 129.6271 116.5813 113.9333 102.564 116.2455 102.2276 102.1155 113.7455 113.8003 106.5175 111.67 104.4838 105.6828 113.4544 112.1442 109.1991 108.0175 106.884 106.804 109.3409 112.2536 113.5246 106.5963 106.8368 107.9245 110.3535 108.3706 109.1437 109.914 110.1985 108.8186 108.0428 111.3809 109.1945 109.1469 109.1162 109.9118 148.8087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.007</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 18 26 26 26 39 39 39 18 18 18 22 22 22 39 39 39 18 22 26 7 7 7 34 34 34 38 38 38 7 7 7 30 30 30 38 38 38 7 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 39 39 39 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 30 34 38 30 34 38 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 22 26 39 22 26 39 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 38 38 38 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">-13.9164 -176.2049 143.2163 -19.0721 21.2843 -138.2178 17.7214 -147.419 173.427 8.2866 1.1912 -155.3424 158.2435 1.7099 -179.4052 5.6453 25.5735 -149.376 -20.8564 136.8332 12.3282 -143.628 174.6931 18.7369 148.2553 -26.1639 -6.0976 179.4832 -172.5724 -6.2553 -17.7114 148.6056 -6.134 -179.1937 168.3756 -4.6841 4.1808 179.7064 -159.668 15.8576 81.455 -149.1296 -33.0929 -114.2539 15.1615 131.1983 7.2233 -168.39 -179.679 4.7077 179.1145 6.1045 4.1028 -168.9072 -7.0842 168.1241 179.9188 -4.8729 -4.075 158.5496 -179.2307 -16.606 -74.0021 146.2617 36.7393 123.9768 -15.7593 -125.2817 47.5453 170.2684 -71.5536 -173.6508 -50.9277 67.2503 -63.3904 59.3327 177.5107 70.8955 -171.0252 -48.2869 -68.9816 49.0978 171.836 -179.3074 -61.2281 61.5101 -67.3504 53.8066 174.4247 69.3732 -170.2293 -51.8653 -61.108 59.2895 177.6534 -174.8774 -54.4799 63.8841 170.1372 -69.9962 51.5759 -59.4099 60.4567 -177.9712 53.6125 173.4792 -64.9487 71.1393 -49.9395</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.400958 0.000000 1.370048 2.281311 0.000000 2.274411 1.479225 2.281736 0.000000 2.140627 2.251606 1.340626 1.395567 0.000000 3.631819 2.674520 3.549710 1.394965 2.370886 0.000000 3.317864 3.508247 2.330157 2.455964 1.377655 2.826910 0.000000 4.458953 3.809365 4.014533 2.399213 2.683983 1.396748 2.405070 0.000000 4.277109 3.074338 4.441930 2.167010 3.373938 1.083547 3.904431 2.152052 0.000000 4.351813 4.146750 3.574487 2.817798 2.354267 2.453647 1.390640 1.402953 3.419417 0.000000 5.499136 4.745033 5.098127 3.378819 3.767026 2.141990 3.378631 1.083642 2.460901 2.141334 0.000000 5.325690 5.196197 4.480232 3.894105 3.355848 3.415995 2.163251 2.154138 4.282216 1.083186 2.452541 0.000000 2.376610 1.393592 3.561276 2.661175 3.612524 3.497588 4.789228 4.756395 3.503343 5.288677 5.547200 6.305725 0.000000 3.381797 2.169282 4.446955 3.055304 4.254865 3.502529 5.367989 4.837642 3.172569 5.624466 5.462619 6.624059 1.083985 0.000000 2.667416 2.385564 4.027089 3.794559 4.438977 4.750716 5.563036 5.902908 4.831692 6.241008 6.731820 7.209248 1.396397 2.159582 0.000000 3.751546 3.368755 5.111831 4.730713 5.481341 5.543432 6.581941 6.734096 5.457356 7.174366 7.480587 8.125463 2.141265 2.470562 1.084787 0.000000 2.306819 2.785200 3.574355 4.120008 4.319188 5.264821 5.331743 6.221327 5.601589 6.244246 7.152224 7.148620 2.447201 3.420819 1.403029 2.149294 0.000000 1.379162 2.491232 2.356735 3.541969 3.323789 4.819271 4.264302 5.585662 5.405609 5.359426 6.602996 6.234361 2.888910 3.967512 2.454657 3.422819 1.402933 0.000000 3.312075 3.863532 4.488285 5.172191 5.301549 6.280743 6.218003 7.189260 6.596323 7.150859 8.101319 7.998161 3.404856 4.278657 2.143371 2.445078 1.086049 2.155546 0.000000 2.561501 3.852617 2.763494 4.523905 3.833524 5.733326 4.344879 6.172576 6.493561 5.579271 7.197760 6.259760 4.449701 5.509611 3.993749 4.874611 2.749125 1.633088 3.011447 0.000000 3.687256 4.335067 2.589277 3.643635 2.367408 4.217616 1.458040 3.781084 5.278525 2.566805 4.677740 2.887255 5.571341 6.318297 6.047870 7.080954 5.479137 4.247526 6.198666 3.771673 0.000000 3.376198 4.776946 3.158900 5.332401 4.410853 6.612231 4.877456 6.978231 7.456174 6.242092 8.041070 6.882151 5.541024 6.616632 5.162575 6.061543 3.940061 2.758110 4.179342 1.608946 4.114153 0.000000 3.149552 4.501999 2.643574 4.904074 3.908348 6.193001 4.439411 6.549775 7.069833 5.826536 7.624069 6.508668 5.442786 6.481944 5.302875 6.277676 4.267340 2.977314 4.726756 2.277980 3.815519 1.094714 0.000000 4.292189 5.676962 3.876042 6.070554 5.006501 7.266410 5.201309 7.452619 8.173515 6.548504 8.485051 7.040871 6.496261 7.563564 6.128738 7.016656 4.871517 3.697080 5.018427 2.263078 4.168686 1.096649 1.773046 0.000000 3.898418 5.265933 3.942224 6.031281 5.255396 7.369124 5.869794 7.868231 8.137266 7.228813 8.940415 7.920012 5.840852 6.919521 5.270024 6.057042 4.003853 3.089747 4.057636 2.226896 5.193553 1.098873 1.762010 1.762649 0.000000 3.884635 4.982525 4.257355 5.717769 5.152592 6.793181 5.490215 7.180562 7.471652 6.585523 8.126431 7.144446 5.276311 6.271579 4.531250 5.172353 3.221993 2.716419 2.974041 1.607051 4.794365 2.730966 3.681746 2.955147 3.030724 0.000000 4.365356 5.450504 4.921983 6.385636 5.927588 7.529592 6.419678 8.050198 8.135864 7.541955 9.011198 8.160633 5.551216 6.543974 4.583020 5.072227 3.222490 3.037719 2.664607 2.227718 5.787039 3.046703 4.052747 3.363477 2.938764 1.099754 0.000000 4.713229 5.862874 4.830672 6.429962 5.691837 7.451900 5.804800 7.666398 8.206372 6.902631 8.590550 7.324890 6.278340 7.270769 5.606179 6.259776 4.306404 3.667946 4.055749 2.262105 4.866855 2.943922 3.945070 2.745757 3.320952 1.095776 1.760281 0.000000 4.012656 4.866472 4.525538 5.578723 5.194947 6.508089 5.486893 6.894971 7.098470 6.409827 7.764073 6.944691 5.003802 5.901708 4.262743 4.806411 3.136896 2.927297 2.868384 2.277935 4.942600 3.682007 4.524771 3.945255 4.047214 1.095745 1.763006 1.772128 0.000000 4.304718 5.130426 3.001087 4.499290 3.108765 5.191571 2.459577 4.783399 6.271271 3.571273 5.673624 3.818228 6.446421 7.250084 6.889279 7.959808 6.215928 4.857202 6.917526 4.213190 1.478881 3.966955 3.427369 3.871575 5.008513 5.390093 6.280362 5.345226 5.798904 0.000000 5.187101 5.848648 3.845665 4.999525 3.672959 5.467900 2.802026 4.839476 6.542994 3.575980 5.597646 3.601316 7.204720 7.921549 7.778638 8.851453 7.204478 5.868293 7.949844 5.298958 2.122760 5.028358 4.425064 4.884640 6.048925 6.451837 7.362218 6.367013 6.813605 1.092986 0.000000 4.794281 5.800031 3.606759 5.355544 3.969362 6.126717 3.373774 5.743698 7.198734 4.495407 6.629037 4.649816 7.040429 7.920999 7.294539 8.342073 6.439727 5.063634 6.999230 4.083952 2.096050 3.639655 3.286714 3.258574 4.668863 5.076303 5.945942 4.833624 5.598777 1.090695 1.787828 0.000000 3.791388 4.663543 2.453298 4.167056 2.812498 5.041707 2.648159 4.883749 6.087307 3.883431 5.850917 4.364553 5.997466 6.824289 6.451165 7.533846 5.811451 4.441893 6.566706 4.000410 2.103595 3.567428 2.789296 3.693726 4.510684 5.389628 6.157077 5.496573 5.890629 1.087669 1.788455 1.771436 0.000000 4.900492 5.454593 3.969517 4.705618 3.614352 4.988915 2.452982 4.260899 5.990470 2.947169 4.932498 2.760148 6.569350 7.249371 6.990292 7.954828 6.403960 5.280987 7.005674 4.612187 1.470113 5.083974 4.992647 4.909366 6.175588 5.240231 6.317259 5.097495 5.229971 2.440073 2.707923 2.662528 3.374094 0.000000 5.323953 6.080137 4.430865 5.523480 4.367367 5.954280 3.364766 5.318747 6.954763 4.020585 6.012448 3.837792 7.146523 7.915353 7.383187 8.331719 6.613271 5.460699 7.079271 4.483374 2.084008 4.815080 4.876278 4.424714 5.885191 4.912416 5.978407 4.555421 5.008097 2.656022 3.041892 2.410792 3.632293 1.090366 0.000000 5.719207 6.159428 4.677363 5.210022 4.140080 5.289426 2.814885 4.326885 6.285179 2.952064 4.838911 2.426126 7.333071 7.936739 7.882966 8.858390 7.381587 6.243394 8.036054 5.635290 2.127849 5.978813 5.765248 5.766205 7.077596 6.323258 7.395042 6.150361 6.321388 2.715910 2.524503 3.046376 3.714084 1.093081 1.779203 0.000000 4.882147 5.261460 4.199704 4.544465 3.710446 4.679510 2.640580 3.968564 5.582895 2.847177 4.554686 2.665393 6.227016 6.827309 6.640834 7.530703 6.158326 5.212393 6.732103 4.702292 2.097939 5.489449 5.517495 5.416446 6.543179 5.137808 6.229090 5.084710 4.900820 3.378120 3.705321 3.644084 4.185582 1.089472 1.775923 1.786881 0.000000 2.926163 3.854211 2.144437 3.636941 2.493078 4.506098 2.250967 4.429118 5.486354 3.471070 5.402233 3.965264 4.937204 5.817726 5.137554 6.148081 4.367585 3.123050 4.979299 2.459373 1.349783 3.043694 3.012907 3.197480 4.100796 3.456422 4.439469 3.614530 3.661898 2.237746 3.201710 2.423643 2.510806 2.248538 2.426042 3.215833 2.534775 0.000000 2.716075 3.819478 2.375419 3.994487 3.062417 5.003409 3.155106 5.142833 5.888200 4.347395 6.128676 4.899841 4.694444 5.658559 4.614183 5.572439 3.646459 2.447638 4.110590 1.502213 2.397389 2.422635 2.725089 2.672782 3.393187 2.419220 3.392699 2.686056 2.706850 3.115799 4.148920 3.077224 3.216654 3.116996 3.071124 4.153842 3.226606 1.048019 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H20BNO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.090641"
                                 y3="0.598375"
                                 z3="-0.676124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.717579"
                                 y3="1.933439"
                                 z3="-0.473362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.016047"
                                 y3="-0.152542"
                                 z3="-1.074124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.761009"
                                 y3="1.899062"
                                 z3="-0.446886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.049445"
                                 y3="0.551318"
                                 z3="-0.665975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.790323"
                                 y3="2.673135"
                                 z3="0.08907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.089502"
                                 y3="-0.133039"
                                 z3="-0.07617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.96817"
                                 y3="2.034603"
                                 z3="0.48386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.658733"
                                 y3="3.730761"
                                 z3="0.284483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.10506"
                                 y3="0.638355"
                                 z3="0.478334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.766884"
                                 y3="2.627864"
                                 z3="0.913253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.958491"
                                 y3="0.183391"
                                 z3="0.966139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.70456"
                                 y3="2.78821"
                                 z3="0.013806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.510629"
                                 y3="3.839647"
                                 z3="0.192391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.930641"
                                 y3="2.222209"
                                 z3="0.369187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.708401"
                                 y3="2.866901"
                                 z3="0.764436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.135104"
                                 y3="0.834161"
                                 z3="0.365985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.173798"
                                 y3="-0.058657"
                                 z3="-0.130993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.034313"
                                 y3="0.444645"
                                 z3="0.834176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a20"
                                 x3="-1.974074"
                                 y3="-1.650409"
                                 z3="0.174647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="1.795979"
                                 y3="-1.544116"
                                 z3="0.14425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.97149"
                                 y3="-2.633321"
                                 z3="-1.099159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.328871"
                                 y3="-2.287421"
                                 z3="-1.915119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.664619"
                                 y3="-3.652318"
                                 z3="-0.83437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.990846"
                                 y3="-2.703486"
                                 z3="-1.503526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.768296"
                                 y3="-2.169907"
                                 z3="1.471545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.847159"
                                 y3="-2.179308"
                                 z3="1.258411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.493939"
                                 y3="-3.19547"
                                 z3="1.742973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.624763"
                                 y3="-1.537442"
                                 z3="2.354745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.987559"
                                 y3="-2.386765"
                                 z3="-1.055887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.049908"
                                 y3="-2.462829"
                                 z3="-1.301342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.582349"
                                 y3="-3.377883"
                                 z3="-0.848266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.439964"
                                 y3="-1.951229"
                                 z3="-1.888636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.469453"
                                 y3="-2.113484"
                                 z3="1.320466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.054118"
                                 y3="-3.105503"
                                 z3="1.500172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.547195"
                                 y3="-2.199772"
                                 z3="1.159679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.27285"
                                 y3="-1.48216"
                                 z3="2.186333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.474267"
                                 y3="-1.624832"
                                 z3="0.405932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.544788"
                                 y3="-1.718519"
                                 z3="0.631972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H20BNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.98829999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H19BNO.H/c1-17(2)13-9-5-7-11-12-8-6-10-14(18(3)4)16(12)19-15(11)13;/h5-10,18H,1-4H3;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,30,34,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3;39/E:(1,2)(3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4;/rA:39nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHCHHHCHHHHH0/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s20;s22;s22;s22;s20;s26;s26;s26;s21;s30;s30;s30;s21;s34;s34;s34;s21;;/rC:-1.0906,.5984,-.6761;-.7176,1.9334,-.4734;-.016,-.1525,-1.0741;.761,1.8991,-.4469;1.0494,.5513,-.666;1.7903,2.6731,.0891;2.0895,-.133,-.0762;2.9682,2.0346,.4839;1.6587,3.7308,.2845;3.1051,.6384,.4783;3.7669,2.6279,.9133;3.9585,.1834,.9661;-1.7046,2.7882,.0138;-1.5106,3.8396,.1924;-2.9306,2.2222,.3692;-3.7084,2.8669,.7644;-3.1351,.8342,.366;-2.1738,-.0587,-.131;-4.0343,.4446,.8342;-1.9741,-1.6504,.1746;1.796,-1.5441,.1442;-1.9715,-2.6333,-1.0992;-1.3289,-2.2874,-1.9151;-1.6646,-3.6523,-.8344;-2.9908,-2.7035,-1.5035;-2.7683,-2.1699,1.4715;-3.8472,-2.1793,1.2584;-2.4939,-3.1955,1.743;-2.6248,-1.5374,2.3547;1.9876,-2.3868,-1.0559;3.0499,-2.4628,-1.3013;1.5823,-3.3779,-.8483;1.44,-1.9512,-1.8886;2.4695,-2.1135,1.3205;2.0541,-3.1055,1.5002;3.5472,-2.1998,1.1597;2.2729,-1.4822,2.1863;.4743,-1.6248,.4059;-.5448,-1.7185,.632;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5016679 0.3856649 0.2514268</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">-776.428658445</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=111111111111111111111111111111111111111</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   120 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  0 Test12= 3.30D-14 1.00D-09 XBig12= 1.54D+02 6.92D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    57 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  1 Test12= 3.30D-14 1.00D-09 XBig12= 1.61D+01 4.36D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  2 Test12= 3.30D-14 1.00D-09 XBig12= 4.25D-01 1.02D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  3 Test12= 3.30D-14 1.00D-09 XBig12= 4.52D-03 8.28D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  4 Test12= 3.30D-14 1.00D-09 XBig12= 4.22D-05 4.90D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  5 Test12= 3.30D-14 1.00D-09 XBig12= 3.08D-07 3.68D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  6 Test12= 3.30D-14 1.00D-09 XBig12= 2.07D-09 3.11D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">50 vectors produced by pass  7 Test12= 3.30D-14 1.00D-09 XBig12= 1.26D-11 1.97D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 3.30D-14 1.00D-09 XBig12= 7.96D-14 1.88D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 3.30D-14 1.00D-09 XBig12= 5.05D-16 1.47D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   875 with   120 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      258.58 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="10">64 65 66 67 68 69 70 71 72 73</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">-0.353743 -0.349063 -0.310186 -0.302730 -0.294509 0.006865 0.033959 0.040703 0.045718 0.047883</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.386913 1.246933 1.400552 1.395511 1.238910 1.260158 0.152642 1.269457 0.280410 0.146444</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.730717468757D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT84085.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-01-18T18:43:02.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  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">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="558">1.10456 0.88441 0.21366 0.22553 0.18659 0.76744 0.49960 0.51065 0.46304 0.42489 0.11404 0.12456 0.33102 -0.02785 0.34137 0.79029 0.04673 0.01290 0.02024 0.01710 0.03217 0.03854 1.10434 0.88477 0.21839 0.23406 0.18761 0.74968 0.51333 0.53022 0.47444 0.41415 0.14525 0.18270 0.36117 -0.88399 -0.05776 0.13110 -0.10701 0.00678 0.01176 0.01037 0.02687 0.01754 1.08449 0.90863 0.27041 0.34992 0.35437 0.99548 0.60607 0.73548 0.73897 0.84147 0.33783 0.50110 0.57678 -0.15199 -0.05783 -0.10698 -0.03778 0.00228 0.00374 0.00291 0.00253 0.00671 1.10438 0.88472 0.22398 0.23057 0.18319 0.75367 0.52299 0.52551 0.46429 0.43047 0.16152 0.17868 0.34437 -0.49831 -0.04644 -0.13127 -0.13941 0.00693 0.01375 0.00968 0.02770 0.01708 1.10444 0.88448 0.20981 0.23742 0.18979 0.76425 0.49274 0.52972 0.46944 0.38118 0.11124 0.11841 0.29945 -0.19537 0.41904 0.51258 0.06719 0.01602 0.02160 0.01829 0.03173 0.03706 1.10441 0.88471 0.22590 0.23163 0.17864 0.75257 0.51858 0.52302 0.44759 0.47519 0.17973 0.24801 0.33590 -0.04463 -0.08910 0.06397 -0.02962 0.00696 0.01040 0.00637 0.01934 0.01551 1.10437 0.88471 0.23774 0.19738 0.20224 0.74702 0.53561 0.47537 0.49213 0.40315 0.19169 0.04160 0.36433 -0.07517 0.23385 0.01623 -0.15524 0.01186 0.01081 0.01377 0.02509 0.02626 1.10441 0.88478 0.22366 0.23025 0.18166 0.75233 0.51226 0.52248 0.45354 0.44971 0.25338 0.18264 0.35132 0.15411 0.01019 -0.00642 -0.01472 0.00435 0.00706 0.01091 0.01636 0.01909 0.27117 0.49166 0.02242 -0.03992 0.00447 0.01439 0.00597 1.10439 0.88471 0.21812 0.23323 0.18739 0.75043 0.50097 0.52927 0.46158 0.47614 0.23852 0.18454 0.36218 0.33091 0.12619 -0.14054 0.07939 0.00527 0.00649 0.01314 0.01430 0.01815 0.27209 0.49143 0.01912 -0.04775 0.01001 0.00726 0.00742 0.27121 0.48886 0.03729 -0.02867 0.01130 0.00612 0.00804 1.10440 0.88472 0.22877 0.22974 0.17861 0.75146 0.52287 0.51840 0.44795 0.47351 0.18045 0.24811 0.34793 0.04371 -0.00763 0.08001 0.00198 0.00663 0.01084 0.00584 0.01913 0.01647 0.27164 0.49389 0.03205 -0.03947 0.00465 0.01404 0.00617 1.10442 0.88476 0.22371 0.23319 0.17875 0.75290 0.51113 0.52608 0.44811 0.44773 0.23342 0.19143 0.35647 0.20628 0.00760 -0.01630 -0.00153 0.00406 0.00723 0.01021 0.01585 0.02044 0.27265 0.49458 0.03174 -0.04221 0.00961 0.00771 0.00719 1.10447 0.88471 0.22030 0.23331 0.17797 0.75566 0.50671 0.52746 0.44244 0.47463 0.27463 0.16571 0.36107 -0.12110 0.07998 -0.19592 0.04228 0.00477 0.00696 0.01173 0.01921 0.01675 1.10450 0.88463 0.21567 0.24625 0.16792 0.75798 0.49883 0.56487 0.42244 0.49210 0.18619 0.23028 0.31835 -0.24544 -0.02848 -0.23437 -0.04558 0.00669 0.00883 0.01177 0.01278 0.01740 0.27302 0.48962 0.04225 -0.05232 0.01132 0.00559 0.00740 1.13251 0.85485 0.08968 0.17690 0.18455 0.62113 0.24590 0.40046 0.40846 0.22523 0.13063 0.09545 0.11658 0.41550 0.01979 0.06221 0.07157 0.02883 0.02074 0.03042 0.03365 0.01171 1.09548 0.89593 0.29483 0.23762 0.24361 0.85379 0.65946 0.56612 0.57584 0.74002 0.54676 0.34678 0.37001 -0.31340 -0.05129 -0.06153 -0.05680 0.00802 0.00606 0.00930 0.00765 0.00539 1.10428 0.88490 0.20755 0.21532 0.22129 0.72938 0.49173 0.50714 0.52174 0.50183 0.35884 0.36604 0.36372 0.15265 0.02840 0.00243 -0.02716 0.00598 0.00944 0.00474 0.01031 0.00293 0.27120 0.48153 0.08309 -0.03077 0.00774 0.00647 0.00969 0.27047 0.49027 0.07249 0.00816 0.00557 0.01167 0.00629 0.26811 0.48792 0.06966 0.00036 0.01124 0.00558 0.00696 1.10428 0.88491 0.21198 0.21095 0.22167 0.72816 0.50215 0.49685 0.52273 0.51002 0.36292 0.35822 0.36727 0.12654 -0.00417 0.02675 -0.03181 0.00751 0.00281 0.00921 0.01183 0.00179 0.26787 0.48777 0.07075 0.01832 0.01232 0.00523 0.00632 0.27023 0.48796 0.07418 -0.00964 0.00595 0.01147 0.00621 0.27046 0.48571 0.06905 -0.02678 0.00557 0.00771 0.01026 1.10438 0.88480 0.22857 0.21240 0.19582 0.74109 0.53747 0.50815 0.47785 0.49641 0.34036 0.28695 0.21311 0.06726 0.01005 -0.01468 -0.03581 0.01241 0.01132 0.01535 0.01283 0.00705 0.27149 0.47700 0.02515 -0.00653 0.01282 0.00421 0.00412 0.27156 0.47581 0.01843 -0.00596 0.00610 0.01181 0.00362 0.27165 0.46187 0.00872 0.00427 0.00765 0.00560 0.00908 1.10435 0.88488 0.21828 0.22323 0.19711 0.73778 0.51856 0.52869 0.48002 0.50576 0.29808 0.33626 0.20919 0.15060 -0.00695 0.02059 -0.04375 0.01456 0.01042 0.01380 0.01393 0.00697 0.27134 0.47359 0.01985 0.02126 0.00564 0.01190 0.00396 0.27193 0.47368 0.03235 0.00264 0.01309 0.00469 0.00360 0.27138 0.46988 0.00958 -0.00689 0.00464 0.00738 0.00951 0.19086 0.39194 0.10188 0.42130 0.04115 0.00198 0.00370 0.25318 0.58261 0.34403 -0.58694 0.00837 0.00122 0.00215</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C O C C C C C H C H H C H C H C C H B N C H H H C H H H C H H H C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-1.121484 0.844224 0.035421 0.731943 -0.720517 -0.065091 0.015193 -0.303337 0.229847 -0.584770 0.240418 0.205861 -0.293898 0.217026 -0.345938 0.218729 0.006269 0.406375 0.223114 -0.376771 0.020360 -0.663463 0.171049 0.135079 0.150184 -0.632566 0.131418 0.153643 0.178019 -0.313119 0.211752 0.218639 0.231161 -0.422352 0.192462 0.198018 0.234523 -0.152809 0.395386</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 22 26 30 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C O C C C C C C C C C C B N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-1.121484 0.844224 0.035421 0.731943 -0.720517 0.164756 0.015193 -0.062919 -0.378908 -0.076872 -0.127208 0.229383 0.406375 0.018615 -0.132448 -0.207151 -0.169486 0.348435 0.202651</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">329.871 2.124 276.353 0.725 7.145 169.503</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">296.582 0.795 262.433 1.662 9.074 182.957</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">-1467.5654 -9.6774 -7.6978 -0.0006 -0.0004 -0.0001 5.8838 62.8924 96.2484</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">-1467.5654 62.8778 96.2365 105.9433 126.1211 142.0122 147.2061 175.4529 191.7183 196.7564 208.1628 220.1749 248.0645 261.9564 272.5984 293.7102 311.6503 324.3654 373.9665 392.3239 412.4482 428.9998 465.2207 510.9071 547.8275 558.4605 575.0195 591.1790 612.3470 612.4669 649.1122 685.0060 727.2815 737.2562 759.7326 782.3302 796.7783 801.5913 815.9621 833.8639 850.2401 867.8917 897.0911 900.8550 910.0889 920.5969 950.2081 975.9812 991.5812 994.1973 999.6296 1059.7189 1068.0467 1072.5721 1084.1098 1102.0654 1117.7111 1150.8110 1184.9599 1188.7270 1200.2093 1215.0731 1222.3551 1248.3883 1268.7492 1298.4198 1305.1708 1321.6194 1323.1629 1325.1497 1342.2656 1370.4439 1435.1109 1444.6031 1452.7025 1465.9475 1469.7440 1474.5077 1479.5903 1481.7210 1483.5865 1490.9053 1499.2751 1508.6929 1512.1441 1519.1872 1527.6212 1531.8304 1573.5218 1635.3066 1649.2601 1655.9629 1693.1861 3002.8476 3007.1887 3056.5390 3058.9431 3066.6933 3069.9463 3090.4675 3095.6565 3142.6227 3145.5921 3168.0790 3175.0457 3188.6717 3191.6967 3198.8205 3207.9212 3211.8335 3221.0778</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">1.1236 3.5930 2.6069 4.0857 3.6095 2.9674 2.7534 2.5825 1.6645 1.2001 1.4885 1.1411 2.1627 1.2420 3.4503 3.2895 3.6842 2.9489 4.1215 3.0121 3.8751 3.8160 3.3778 3.1754 3.5045 4.5361 5.1917 4.1710 3.9285 4.4190 4.8816 5.9559 4.0332 1.2120 1.7789 1.5897 3.0793 1.7767 2.6977 1.6453 1.3856 3.6188 5.4349 4.0672 1.5534 1.4249 1.1828 2.0385 2.0402 1.4552 1.3497 2.4730 1.7887 2.1146 1.8850 2.3802 1.3725 2.7557 1.3791 1.3306 1.5515 2.0979 3.5876 3.2252 1.8591 2.3569 2.2872 1.4754 1.3544 2.8066 3.7316 3.9277 2.1385 1.3078 1.1701 1.0699 1.0548 1.0563 1.7222 1.3609 1.0738 1.0713 1.1687 1.0800 1.1099 2.1509 1.7956 1.5597 1.1492 6.9628 6.8471 7.6520 8.8192 1.0400 1.0385 1.0349 1.0367 1.0950 1.0960 1.1011 1.0990 1.1031 1.1041 1.1060 1.0873 1.1031 1.0910 1.0873 1.0961 1.0925 1.0966</array>
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                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">6 6 8 6 6 6 6 6 1 6 1 1 6 1 6 1 6 6 1 5 7 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 1</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="39">6 6 8 6 6 6 6 6 1 6 1 1 6 1 6 1 6 6 1 5 7 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="39">12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 1.00783 11.00931 14.00307 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">253.16379</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">3597.48208 4679.55729 7177.99798</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -8.0E-4 -0.00132 8.0E-4 0.99998 0.0055 0.00132 -0.0055 0.99998</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.02408 0.01851 0.01207</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.50167 0.38566 0.25143</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">843769.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="110">90.47 138.46 152.43 181.46 204.32 211.80 252.44 275.84 283.09 299.50 316.78 356.91 376.90 392.21 422.58 448.40 466.69 538.05 564.47 593.42 617.24 669.35 735.08 788.20 803.50 827.32 850.57 881.03 881.20 933.93 985.57 1046.40 1060.75 1093.09 1125.60 1146.39 1153.31 1173.99 1199.74 1223.31 1248.70 1290.71 1296.13 1309.41 1324.53 1367.14 1404.22 1426.66 1430.43 1438.24 1524.70 1536.68 1543.19 1559.79 1585.63 1608.14 1655.76 1704.89 1710.31 1726.83 1748.22 1758.70 1796.15 1825.45 1868.14 1877.85 1901.52 1903.74 1906.59 1931.22 1971.76 2064.80 2078.46 2090.11 2109.17 2114.63 2121.49 2128.80 2131.87 2134.55 2145.08 2157.12 2170.67 2175.64 2185.77 2197.91 2203.96 2263.95 2352.84 2372.92 2382.56 2436.12 4320.43 4326.67 4397.68 4401.14 4412.29 4416.97 4446.49 4453.96 4521.53 4525.81 4558.16 4568.18 4587.79 4592.14 4602.39 4615.48 4621.11 4634.41</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.321375</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.338571</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.339515</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.278550</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-776.107284</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-776.090088</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-776.089144</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-776.150108</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">212.456</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">69.930</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">128.310</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.487</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.157</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">210.679</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">63.968</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">52.666</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.365</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.529</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.342</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.927</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.004</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.911</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.777</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.906</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.708</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.873</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.376</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.851</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.211</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.844</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.163</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.828</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.060</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.810</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.958</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.766</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.744</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.742</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.649</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.724</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.580</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.452</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.700</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.354</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.709</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.288</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.745</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.526</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.063</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.760</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.487</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.991</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.443</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.918</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.790</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.407</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.862</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.823</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.327</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.751</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.866</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.226</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.631</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.903</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.144</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.549</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.914</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.121</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.527</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.931</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.085</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.495</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.051</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.465</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.006</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.005</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.429</scalar>
                        </list>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.697800</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">45.355860</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.800377e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.903295</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">11.290253</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.158327e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.199556</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.880176</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.393504e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.594949</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.185431</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.8832 0.0045 1.6279</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0495</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.2139 -107.0159 -119.9706</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.3645 3.3107 2.6846</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.5195 4.7176 -8.2371 -14.3645 3.3107 2.6846</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">72.5506 25.5585 -3.4034 51.5003 1.5869 22.4979 26.1556 -6.4063 11.6021 -4.1903</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3247.7559 -2446.2524 -610.0590 -125.5382 52.6597 -131.9180 30.3796 20.3967 5.9514 -968.0374 -689.2666 -565.9137 50.4248 10.2614 -49.5548</array>
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                        x3="1.37636793"
                        y3="0.31290629"
                        z3="3.74747691"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.86908991"
                        y3="-0.11872225"
                        z3="2.10528222"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.72944542"
                        y3="5.5687204"
                        z3="2.84017436"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.44873781"
                        y3="6.62319905"
                        z3="2.90260014"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.75348882"
                        y3="5.13092951"
                        z3="3.83886225"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.71413699"
                        y3="5.46828673"
                        z3="2.38926571"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-0.59932761"
                        y3="4.87449594"
                        z3="2.61921006"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.54587271"
                        y3="4.44087723"
                        z3="3.61821717"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.96182955"
                        y3="5.90302203"
                        z3="2.69372986"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.28231761"
                        y3="4.28359269"
                        z3="2.00985997"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.13620106"
                        y3="3.53337339"
                        z3="2.12398092"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.4166535"
                        y3="2.52920795"
                        z3="2.23047952"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.98829999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H19BNO.H/c1-17(2)13-9-5-7-11-12-8-6-10-14(18(3)4)16(12)19-15(11)13;/h5-10,18H,1-4H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,30,34,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3;39/E:(1,2)(3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4;/rA:39nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHCHHHCHHHHH0/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s20;s22;s22;s22;s20;s26;s26;s26;s21;s30;s30;s30;s21;s34;s34;s34;s21;;/rC:2.7877,2.6203,-.1124;2.4105,2.8311,-1.445;2.6475,3.769,.621;1.6936,4.1248,-1.421;1.7749,4.5059,-.0809;.7239,4.7686,-2.1899;.7778,5.1595,.6094;-.1665,5.6346,-1.5509;.5949,4.5422,-3.2416;-.2018,5.7825,-.1563;-.9308,6.1279,-2.1399;-1.0252,6.3152,.3037;2.429,1.7161,-2.2808;2.1622,1.7851,-3.3292;2.7006,.4768,-1.6976;2.7057,-.4067,-2.3271;2.8234,.3221,-.3085;2.8263,1.4197,.5652;2.8389,-.6846,.0985;2.4902,1.4806,2.1622;.7454,4.8217,2.0274;3.6304,2.0978,3.1149;4.0431,3.0419,2.7452;3.2702,2.2624,4.1375;4.4671,1.3887,3.1831;1.7271,.18,2.7179;2.4218,-.6724,2.7302;1.3764,.3129,3.7475;.8691,-.1187,2.1053;1.7294,5.5687,2.8402;1.4487,6.6232,2.9026;1.7535,5.1309,3.8389;2.7141,5.4683,2.3893;-.5993,4.8745,2.6192;-.5459,4.4409,3.6182;-.9618,5.903,2.6937;-1.2823,4.2836,2.0099;1.1362,3.5334,2.124;1.4167,2.5292,2.2305;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
